
  Mrv0541 02241205062D          

 11  9  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    4.2648    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  3   1   2   7  -1  10  -1
M  END
> <DATABASE_ID>
T3D1227

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6.Cu/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2

> <INCHI_KEY>
InChIKey=RSJOBNMOMQFPKQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
10.822152417830324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
210.930388939

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4CuO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion 2,3-dihydroxybutanedioate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
211.617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
47.887600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion tartrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1227

> <NAME>
Copper tartrate

> <CAS>
27004-40-6

> <SYNONYMS>
Copper(II) tartarate

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

$$$$

  Mrv0541 02241205062D          

 24 25  0  0  0  0            999 V2000
   -3.4744   -5.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -6.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1230

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1CCC(CCC(=O)O[Cu]OC(=O)CCC2CCC(C)C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2.C9H16O2.Cu/c1-2-8-3-4-9(7-8)5-6-10(11)12;1-7-2-3-8(6-7)4-5-9(10)11;/h8-9H,2-7H2,1H3,(H,11,12);7-8H,2-6H2,1H3,(H,10,11);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=HCUYXEDIKRSGQQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.105000933949334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.159660591

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32CuO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[3-(3-ethylcyclopentyl)propanoyl]oxy}cuprio 3-(3-methylcyclopentyl)propanoate

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
4.273699999999998

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
388.001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449387743357614

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
88.685

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-(3-ethylcyclopentyl)propanoyl]oxy}cuprio 3-(3-methylcyclopentyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1230

> <NAME>
Copper naphthenate

> <CAS>
1338-02-9

> <SYNONYMS>
Copper naphthenic acid; Naphthenic acids, copper salts

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

$$$$

  Mrv0541 02241204342D          

 11 10  0  0  0  0            999 V2000
    3.5014    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    1.4289    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    6.0377    0.6494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5778    2.2085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0873    1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109    1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1242

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=RJGHQTVXGKYATR-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.73525203942782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.980752561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18Cl2Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutyldichlorostannane

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
1.9664000000000006

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
303.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.7452

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl dichloro tin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1242

> <NAME>
Dibutyltin dichloride

> <CAS>
683-18-1

> <SYNONYMS>
Chlorid di-n-butylcinicity; DBTC dichloride; Di-n-butyltin dichloride; Dibutyl tin dichloride; Dibutyl-dichloro-stannane; Dibutyldichlorostannane; Dibutyldichlorotin; Dibutylstannium dichloride; Dibutyltin chloride; Dichlorodibutylstannane; Dichlorodibutyltin; Stannane, dibutyldichloro; Tin, dibutyl-, dichloride

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

$$$$

  Mrv0541 02241205072D          

 14 13  0  0  0  0            999 V2000
    3.0409    6.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    5.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    3.3116    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    3.8950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1243

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=GCTFWCDSFPMHHS-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.355617011545206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.082325142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27ClSn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributyl(chloro)stannane

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
4.529400000000001

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
325.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.01400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Tin-San

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1243

> <NAME>
Tributyltin chloride

> <CAS>
1461-22-9

> <SYNONYMS>
Chloride tri-n-butyltin; Chlorotri-n-butyltin; Chlorotributylstannane; Chlorotributyltin; Monochlorotributyltin; Tin, tri-n-butyl-, chloride; Tri-n-butylchlorotin; Tri-n-butyltin chloride; Tri-normal-butyltin chloride; Tributyl tin chloride; Tributyl(chloro)stannane; Tributylchlorostannane; Tributylchlorotin; Tributylstannium chloride; Tributylstannyl chloride

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

$$$$

  Mrv0541 02241205072D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Sn  0  0  0  0  0  4  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1244

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[SnH3]

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

> <INCHI_KEY>
InChIKey=FAOSYNUKPVJLNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.212380232365117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
179.996096955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12Sn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylstannane

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-0.13509999999999966

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
178.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.871899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1244

> <NAME>
Monobutyltin hydride

> <CAS>
2406-65-7

> <SYNONYMS>
Butylstannane; Butyltin; Butyltin trihydride; MBT; sn(Bu)H3; [sn(Bu)H3]

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

$$$$

  Mrv0541 02241204132D          

 20 22  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1253

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=NJVOZLGKTAPUTQ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34167965986365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.988424758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClSn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorotriphenylstannane

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
3.7810999999999995

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
385.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
82.55920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenyltin chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1253

> <NAME>
Triphenyltin chloride

> <CAS>
639-58-7

> <SYNONYMS>
Aquatin; Brestanol; Chlorotriphenylstannane; Chlorotriphenyltin; Fentin chloride; Phenostat-c; Tinmate; Tripenyltin chloride; Triphenyl tin chloride; Triphenylchlorostannane; Triphenylchlorotin; Triphenyyltin chloride

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

$$$$

  Mrv0541 02241205422D          

 19 21  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1263

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=NFHRNKANAAGQOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.387750958248464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.027397083

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16Sn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylstannane

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
3.9806

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
351.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
77.22290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenyltin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1263

> <NAME>
Triphenyltin hydride

> <CAS>
892-20-6

> <SYNONYMS>
SnHPh3; Triphenyl tin; Triphenyl-Stannane; Triphenylstannane; Triphenylstannyl hydride; Triphenylstannylium; Triphenyltin; [SnHPh3]

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

$$$$

  Mrv0541 02241205162D          

 29 28  0  0  0  0            999 V2000
   11.6605    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    6.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   19.9322    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1281

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=IRFPIPNMASANJY-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.041014423931756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
556.170297847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H44O4S2Sn

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
8.824

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MASS>
555.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.837529939905824

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
125.02959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
advastab TM 181

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1281

> <NAME>
Dimethyltin bis(isooctyl mercaptoacetate)

> <CAS>
26636-01-1

> <SYNONYMS>
Advastab TM 181; Advastab TM 181S; Bis((((isooctyloxy)carbonyl)methyl)thio)dimethyltin; Diisooctyl ((dimethylstannylene)dithio)diacetate; Dimethyltin S,S'-bis(isooctyl mercaptoacetate); Dimethyltin-bis(isooctylthioglycolate); Dimethyltinbis(isooctylmercaptoacetate);

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

$$$$

  Mrv0541 02241205292D          

 15 15  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1293

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)NC1=CC(=CC=C1O)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)

> <INCHI_KEY>
InChIKey=ODFJOVXVLFUVNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.45276584328502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.977493852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10AsNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-acetamido-4-hydroxyphenyl)arsonic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.03050000000000019

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
275.0903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486623153311998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5535356921896244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5106262412415346

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
48.890299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoebal

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1293

> <NAME>
Acetarsol

> <CAS>
97-44-9

> <SYNONYMS>
3-acetamido-4-Hydroxy-phenylarsonic acid; 3-acetamido-4-Hydroxybenzenearsonic acid; 3-acetamido-4-Hydroxyphenylarsonic acid; 3-Acetamido-4-hydroxyphenylarsonsaeure; 3-acetylamino-4-Hydroxyphenylarsonic acid; Acetamino-hydroxyphenyl-arsonsaeure; Acetarsone; Acetphenarsine; Amarsan; Amoebal; Arsaphen; Devegan; Disparicida; Dynarsan; Ginarsol; Gynoplix; Kharophen; Kubarsol; Limarsol; Malagride; Mexyl; Monargan; N-Acetyl-4-hydroxy-m-arsanilic acid

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Amide; Organometallic; Drug; Synthetic Compound

$$$$

  Mrv0541 02241205172D          

 15 16  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1308

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10AsN/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H

> <INCHI_KEY>
InChIKey=BDHNJKLLVSRGDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.66328120430541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.002920742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10AsN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diphenylarsanecarbonitrile

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.8444999999999996

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
255.1468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
57.60420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylcyanoarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1308

> <NAME>
Diphenylcyanoarsine

> <CAS>
23525-22-6

> <SYNONYMS>
Diphenylarsine cyanide; Diphenylarsinecarbonitrile; Diphenylarsinous cyanide

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

$$$$

  Mrv0541 02241205172D          

 33 35  0  0  0  0            999 V2000
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1313

> <DATABASE_NAME>
t3db

> <SMILES>
O[As](O)(=O)C1=CC=CC=C1NN=C1C(=O)C(=CC2=CC(=CC=C12)S(=O)(=O)O[Na])S(=O)(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,18H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-15+;;

> <INCHI_KEY>
InChIKey=ZQMPNLOZJUWHSA-WTBAQZMLSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.94903851579139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
575.886646729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11AsN2Na2O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(2-{2-oxo-3,6-bis[(sodiooxy)sulfonyl]-1,2-dihydronaphthalen-1-ylidene}hydrazin-1-yl)phenyl]arsonic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.9693

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
576.297

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.457051755687424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194378690442012

> <JCHEM_PKA_STRONGEST_BASIC>
0.14760017327853403

> <JCHEM_POLAR_SURFACE_AREA>
185.72999999999996

> <JCHEM_REFRACTIVITY>
102.69379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-oxo-3,6-bis(sodiooxysulfonyl)naphthalen-1-ylidene]hydrazin-1-yl}phenylarsonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1313

> <NAME>
Thorin

> <CAS>
3688-92-4

> <SYNONYMS>
Apans; Thoron(ol)

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

$$$$

  Mrv0541 02241204122D          

 19 21  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1314

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H15As/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

> <INCHI_KEY>
InChIKey=BPLUKJNHPBNVQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.73885999679911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
306.038971897

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15As

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triphenylarsane

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
5.5565999999999995

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
306.2333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
76.42290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triphenylarsine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1314

> <NAME>
Triphenylarsine

> <CAS>
603-32-7

> <SYNONYMS>
Arsenic triphenyl; Arsinetriphenyl; Triphenyl arsenic; Triphenylarsane; Triphenylarsene; Triphenylarsenic

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

$$$$

  Mrv0541 02241205172D          

 41 40  0  0  0  0            999 V2000
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 Pb  0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1324

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[Pb]OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=UQLDLKMNUJERMK-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
79.70356338103554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
774.504046578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H70O4Pb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(octadecanoyloxy)plumbyl octadecanoate

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
13.062000000000003

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MASS>
774.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449279481304827

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
170.71599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lead stearate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1324

> <NAME>
Lead stearate

> <CAS>
1072-35-1

> <SYNONYMS>
Lead (II) stearate; Lead distearate; Lead stearic acid; lead(2+) dioctadecanoate; Lead(2+) octadecanoate; Lead(2+) stearate; Lead(II) octadecaoate; Lead(II) stearate

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

$$$$

  Mrv0541 02241205182D          

 19 20  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1348

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C7H6O2.Hg/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=FJKFBLLIOVQLFS-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57927126909903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
444.028534412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10HgO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(benzoyloxy)mercurio benzoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.8474

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
442.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.354650484798729

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
64.77320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(benzoyloxy)mercurio benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1348

> <NAME>
Mercuric benzoate

> <CAS>
583-15-3

> <SYNONYMS>
Benzoic acid, mercury(2+) salt; Beta-mercuribenzoate; Mercuric benzoic acid; Mercury benzoate; Mercury dibenzoate; Mercury(II) benzoate

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

$$$$

  Mrv0541 02241205372D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1354

> <DATABASE_NAME>
t3db

> <SMILES>
Cl[Hg]C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=AWGTVRDHKJQFAX-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.980604296074908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
313.978603471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5ClHg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(phenyl)mercury

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.5367

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
313.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
31.6106

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl mercuric chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1354

> <NAME>
Phenylmercuric chloride

> <CAS>
100-56-1

> <SYNONYMS>
Chlorid fenylrtutnaty; Chlorophenylmercury; Mercuriphenyl chloride; Monophenylmercury chloride; Phenyl chloromercury; Phenyl mercuric chloride; Phenylmercury chloride; Phenylmercury(II) chloride

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

$$$$

  Mrv0541 02241204352D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1355

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.Hg.NO3/c1-2-4-6-5-3-1;;2-1(3)4/h1-5H;;/q;+1;-1

> <INCHI_KEY>
InChIKey=PDTFCHSETJBPTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.549586433037721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
340.997568635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5HgNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmercurio nitrate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.5714000000000001

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
339.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.498688226001519

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
34.7329

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylmercuric nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1355

> <NAME>
Phenylmercuric nitrate

> <CAS>
55-68-5

> <SYNONYMS>
Mercuriphenyl nitrate; Merpectogel; Merphenyl nitrate; Nitratophenylmercury; Nitric acid, phenylmercury salt; Phe-mer-nite; Phenalco; Phenitol; Phenmerzyl nitrate; Phenyl(II) nitrate; Phenylmercuric nitrate, basic; Phenylmercuric nitric acid; Phenylmercurinitrate; Phenylmercury nitrate; Phenylmercury(II) nitrate; Phermernite; WLN: wno-HG-r

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

$$$$

  Mrv0541 02241205422D          

 31 34  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.9271    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 31  2  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1361

> <DATABASE_NAME>
t3db

> <SMILES>
O[Hg]C1=C2OC3=CC(=O)C(Br)=CC3=C(C2=CC(Br)=C1O[Na])C1=CC=CC=C1C(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
InChIKey=SQFDQLBYJKFDDO-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.74400355476104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
749.818928236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H8Br2HgNa2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,7-dibromo-3-oxo-6-(sodiooxy)-9-{2-[(sodiooxy)carbonyl]phenyl}-3H-xanthen-5-yl]mercurol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.296899999999999

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
750.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.603582750895487

> <JCHEM_PKA_STRONGEST_BASIC>
2.4692728981952032

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
118.48359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,7-dibromo-6-oxo-3-(sodiooxy)-9-{2-[(sodiooxy)carbonyl]phenyl}xanthen-4-yl]mercurol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1361

> <NAME>
Merbromin

> <CAS>
129-16-8

> <SYNONYMS>
2',7'-Dibromo-5'-(hydroxymercurio)fluorescein disodium salt; Mercurochrome; Mercury dibromofluorescein disodium salt

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Organobromide; Ester; Organometallic; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205182D          

 25 26  0  0  0  0            999 V2000
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 Cd  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1367

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(CCCC1CCCCC1)O[Cd]OC(=O)CCCC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/2C10H18O2.Cd/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=QLTARLRQJWXGGA-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.640845744828255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
452.149067697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34CdO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-cyclohexylbutanoyl)oxy]cadmio 4-cyclohexylbutanoate

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
4.986000000000001

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
450.893

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.44928123946697

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
93.3908

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-cyclohexylbutanoyl)oxy]cadmio 4-cyclohexylbutanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1367

> <NAME>
Cadmium cyclohexane-butyrate

> <CAS>
55700-14-6

> <SYNONYMS>
Cadmium bis(4-cyclohexylbutyrate); Cadmium cyclohexane-butyric acid; Cyclohexanebutanoic acid, cadmium salt

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

$$$$

  Mrv0541 10161412132D          

 20 20  0  0  0  0            999 V2000
   -0.2008    0.4017    0.0000 Co  0  3  0  0  0  0  0  0  0  0  0  0
    0.5135    0.8142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    0.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    1.2267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -0.4232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -0.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    1.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    1.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.4910    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  6  0  0  0
  1  4  1  1  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  CHG  2   1   1  20  -1
M  END
> <DATABASE_ID>
T3D1394

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=GVMSQWCTZLHSQH-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.777224919994595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.977254847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H16Cl3CoN4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.05

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
285.489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
66.44

> <JCHEM_REFRACTIVITY>
89.981

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1394

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

> <CAS>
14040-33-6

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

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

$$$$

  Mrv0541 02241205182D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1400

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=PFQLIVQUKOIJJD-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.24070404699826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
148.928508746

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2CoO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(formyloxy)cobaltio formate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.7162

> <ALOGPS_LOGS>
0.32

> <JCHEM_MASS>
148.9681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233355790121648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
14.451200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobaltous formate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1400

> <NAME>
Cobalt(II) formate

> <CAS>
544-18-3

> <SYNONYMS>
Cobalt diformate; Cobalt formate; Cobalt(II) formic acid; Cobaltous formate; Formic acid cobalt(2+) salt; Formic acid, cobalt(2+) salt

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

$$$$

  Mrv0541 02241205182D          

 21 20  0  0  0  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1403

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(CC)C(=O)O[Co]OC(=O)C(CC)CCCC

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

> <INCHI_KEY>
InChIKey=QAEKNCDIHIGLFI-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.29508666469265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
345.147609642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30CoO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-ethylhexanoyl)oxy]cobaltio 2-ethylhexanoate

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.0382

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
345.3402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.487845592782443

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
78.64300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-ethylhexanoyl)oxy]cobaltio 2-ethylhexanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1403

> <NAME>
Cobalt bis(2-ethylhexanoate)

> <CAS>
136-52-7

> <SYNONYMS>
2-Ethylhexanoic acid cobalt salt; 2-Ethylhexanoic acid cobalt(2+) salt; Cobalt 2-ethylhexoate; Cobalt bis(2-ethylhexanoic acid); Cobalt octoate; cobalt(2+) bis(2-ethylhexanoate); Cobalt(II) 2-ethylhexanoate; Cobaltous 2-ethylhexanoate; Cobaltous octoate; Hexanoic acid, 2-ethyl-, cobalt(2+) salt

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

$$$$

  Mrv0541 02241205192D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1435

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=LRCIYVMVWAMTKX-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.217201478724615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
169.967120584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6CrO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)chromio acetate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.5634000000000001

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MASS>
170.0841

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)chromio acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1435

> <NAME>
Chromium(II) acetate

> <CAS>
14976-80-8

> <SYNONYMS>
Chromium diacetate; Chromium(II) ethanoate; Chromous acetate

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

$$$$

  Mrv0541 02241205432D          

 22 21  0  0  0  0            999 V2000
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1438

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;

> <INCHI_KEY>
InChIKey=JWORPXLMBPOPPU-LNTINUHCSA-K

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.689517613813425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
349.074325308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21CrO6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
0.3069000000000006

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
349.3197

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.42080566685537

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.943684337031684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.670980794574723

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
82.27470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1438

> <NAME>
Chromium(III) acetylacetonate

> <CAS>
21679-31-2

> <SYNONYMS>
Chromic acetylacetonate; Chromium acetylacetonate; Chromium triacetylacetonate; Chromium tris(2,4-pentanedionate); Chromium tris(acetylacetonate); Chromium(3+) acetylacetonate; Chromium(III) 2,4-pentanedionate; Chromium(III) acetylacetonic acid; Tris(2,4-pentanedionato)chromium; Tris(acetylacetonato)chromium; Tris(acetylacetonato)chromium(III)

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

$$$$

  Mrv0541 02241205192D          

 16  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.9464   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.3000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -3.3000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    3.7714   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  CHG  6   3   1   4   3   5  -1   8  -1  11  -1  14  -1
M  END
> <DATABASE_ID>
T3D1452

> <DATABASE_NAME>
t3db

> <SMILES>
N.N.[NH4+].[Cr+3].[S-]C#N.[S-]C#N.[S-]C#N.[S-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/4CHNS.Cr.3H3N/c4*2-1-3;;;;/h4*3H;;3*1H3/q;;;;+3;;;/p-3

> <INCHI_KEY>
InChIKey=ZGLIQORZYPZFPW-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
4.748552853899979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.928563019

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10CrN7S4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chromium(3+) ion ammonium tetrakis(cyanosulfanide) diamine

> <JCHEM_LOGP>
0.5057528946666666

> <JCHEM_MASS>
336.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49709613151900633

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.0894

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chromium(3+) ion ammonium diamine tetrathiocyanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1452

> <NAME>
Ammonium tetrathiocyanato-diamminechromate(III)

> <CAS>
13573-16-5

> <SYNONYMS>
Ammonium diamminetetrakis(thiocyanato-N)chromate(1-); Ammonium reineckate; Ammonium tetrathiocyanato-diamminechromic acid(III); Chromate(1-), diamminetetrakis(thiocyanato-N)-, ammonium; Reinecke salt

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

$$$$

  Mrv0541 02241205192D          

 17 16  0  0  0  0            999 V2000
   -1.4289   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.5243    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1460

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=RKQOSDAEEGPRER-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07930682925462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.980077988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2S4Zn

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.1052000000000004

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
361.948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.23519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(diethylcarbamothioyl)sulfanyl]zinc

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1460

> <NAME>
Zinc diethyldithiocarbamate

> <CAS>
14324-55-1

> <SYNONYMS>
Accelerator ez powder; Ancazate et; Bis(diethylcarbamodithioato-s,s') zinc; Bis(diethyldithiocarbamato)zinc; Carbamodithioic acid, diethyl-, zinc salt; Diethyldithiocarbamic acid zinc salt; Etazin; Ethasan; Ethazate; Ethyl cymate; Ethyl ziram; Ethylzimate; Hermat ZDK; Nocceler ez; Octocure ZDE-50; Perkacit zdec; Soxinol ez; Vulcacure; Vulcacure ze; Vulkacit lda; Vulkacit ZDK; ZDC; ZDEC; Zimate, ethyl; Zinc bis(diethyldithiocarbamate); Zinc bis(n,n-diethyldithiocarbamate); Zinc diethylcarbamodithioate; Zinc diethyldithiocarbamic acid; Zinc n,n-diethyldithiocarbamate

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

$$$$

  Mrv0541 08251413472D          

 17 18  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0013

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H

> <INCHI_KEY>
InChIKey=AUGNBQPSMWGAJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
28.622640956713333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-06 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0013

> <NAME>
Aroclor 1254

> <CAS>
11097-69-1

> <SYNONYMS>
2,2',3,3',4'-Pentachlorobiphenyl; 2,2',3,3',4-pentachloro-1,1'-Biphenyl; 2,3,4,2',3'-Pentachlorobiphenyl; Arochlor 1254; Polychlorinated biphenyl (aroclor 1254); polychlorinated biphenyl 1254

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

$$$$

  Mrv0541 02241205432D          

 12 13  0  0  0  0            999 V2000
    1.2695    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1468

> <DATABASE_NAME>
t3db

> <SMILES>
Br[Zn]1C[Zn]C[Zn](Br)[O]11CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O.2CH2.2BrH.3Zn/c1-2-4-5-3-1;;;;;;;/h1-4H2;2*1H2;2*1H;;;/q;;;;;;2*+1/p-2

> <INCHI_KEY>
InChIKey=CCTHTLJWXPUNGT-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.418696289364124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
449.712930034

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12Br2OZn3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10-dibromo-5λ⁴-oxa-6,8,10-trizincaspiro[4.5]decane

> <ALOGPS_LOGP>
3.58

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
456.194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.69310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dibromo-5λ⁴-oxa-6,8,10-trizincaspiro[4.5]decane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1468

> <NAME>
Nysted reagent

> <CAS>
41114-59-4

> <SYNONYMS>
bis(bromozinciomethyl)zinc tetrahydrofuran; cyclo-Dibromodi-mu-methylene[mu-(tetrahydrofuran)]trizinc

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

$$$$

  Mrv0541 02241205202D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1476

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=XOBMCBQSUCOAOC-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.180055727380449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
153.92445513

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2O4Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(formyloxy)zincio formate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.0661999999999998

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
155.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.233355790121648

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
14.451200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc formate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1476

> <NAME>
Zinc formate

> <CAS>
557-41-5

> <SYNONYMS>
Caswell No. 915; Formic acid, zinc salt; Zinc diformate; Zinc formate dihydrate; Zinc formic acid

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

$$$$

  Mrv0541 02241205202D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1488

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=WCOATMADISNSBV-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.61935414470764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
204.021451461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9AlO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(acetyloxy)alumanyl acetate

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.07989999999999997

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
204.1136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.076911357085182

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
35.148300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(acetyloxy)alumanyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1488

> <NAME>
Aluminum triacetate

> <CAS>
139-12-8

> <SYNONYMS>
Aluminum acetate; Aluminum triacetic acid; Buro-sol concentrate; Domeboro

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

$$$$

  Mrv0541 02241205202D          

 12  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 Al  0  3  0  0  0  2  0  0  0  0  0  0
    1.1550   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7514   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  4   1   1   2   1   7  -1  12  -1
M  END
> <DATABASE_ID>
T3D1531

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[AlH2+].COCC[O-].COCC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C3H7O2.Al.Na.2H/c2*1-5-3-2-4;;;;/h2*2-3H2,1H3;;;;/q2*-1;2*+1;;

> <INCHI_KEY>
InChIKey=XJIQVZMZXHEYOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.814649478925283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.076167116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16AlNaO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
alumanylium sodium bis(2-methoxyethan-1-olate)

> <JCHEM_LOGP>
-0.5655525769999998

> <JCHEM_MASS>
202.1601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
32.29

> <JCHEM_REFRACTIVITY>
29.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
alumanylium sodium bis(2-methoxyethanolate)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1531

> <NAME>
Sodium bis(2-methoxyethoxy)aluminumhydride

> <CAS>
22722-98-1

> <SYNONYMS>
Dihydrobis(2-methoxyethoxy)aluminate; Sodium dihydridobis(2-methoxyethanolato)aluminate(1-); Vitride

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

$$$$

  Mrv0541 02241204172D          

 17 16  0  0  0  0            999 V2000
   11.4373    0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768   -0.1059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -0.6893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -0.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -1.2726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768   -1.2726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570   -1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0141

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCSP(=O)(SCCCC)SCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
InChIKey=ZOKXUAHZSKEQSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6841609645155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.096164068

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27OPS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(butylsulfanyl)phosphoryl]sulfanyl}butane

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.570307637333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
314.511

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.678511260033981

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.21629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
de-green

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0141

> <NAME>
S,S,S-Tributyl phosphorotrithioate

> <CAS>
78-48-8

> <SYNONYMS>
Butifos; Butiphos; Butyl phosphorotrithioate; Butyphos; DEF; Def defoliant; Deleaf defoliant; Fosfall; Fossfall; Merphos oxide; Merphos-oxon; Ortho phosphate defoliant; Phosphorotrithioic acid, S,S,S-tributyl ester; S,S,S-Tributyl phosphorotrithioic acid; S,S,S-tributyl trithiophosphate; S,S,S-tributylphosphorotrithioate; S,S,S-tributyltrithiophosphate; Tribufos; Tribuphos; Tributyl S,S,S-phosphorotrithioate; Tributylphosphorotrithioate

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Synthetic Compound

$$$$

  Mrv0541 02241204352D          

  5  4  0  0  0  0            999 V2000
    0.8252    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7147    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1545

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=UAIZDWNSWGTKFZ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.17444219999297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
125.958369015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5AlCl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro(ethyl)alumane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9528

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
126.949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
22.883899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylaluminium dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1545

> <NAME>
Dichloroethylaluminum

> <CAS>
563-43-9

> <SYNONYMS>
Dichloro(ethyl)aluminium; Dichloro(ethyl)aluminum; Dichloromonoethylaluminum; Ethyl aluminum dichloride; Ethyl aluminum sesquichloride; Ethylaluminium dichloride; Ethylaluminum dichloride; Ethylaluminum dichloride solution; Ethyldichloroaluminum

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

$$$$

  Mrv0541 02241205212D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1550

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=MCULRUJILOGHCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.090048581525043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
198.192814305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27Al

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-methylpropyl)alumane

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.4982000000000015

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
198.3243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.02749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triisobutylaluminium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1550

> <NAME>
Triisobutylaluminum

> <CAS>
100-99-2

> <SYNONYMS>
AluminumtrIIsobutanide; TIBA; Tiba solution; Tibal; TrIIsobutylalane; TrIIsobutylaluminium; TrIIsobutylaluminum; TrIIsobutylaluminum solution; Tris(2-methylpropyl)aluminum; Tris(isobutyl)alane; Tris(isobutyl)aluminum

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

$$$$

  Mrv0541 02241205212D          

 42 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853   -0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0998    0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8142   -0.1610    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   16.5287    0.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2432   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2432   -0.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9576    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6721   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3866    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1011   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8155    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5300   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2445    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9589   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6734    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3879   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1024    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8168   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5313    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2458   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9602    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6747   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3892    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  RAD  1  22   2
M  END
> <DATABASE_ID>
T3D1555

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C18H36O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2*2-17H2,1H3,(H,19,20);;1H2/q;;+2;/p-2

> <INCHI_KEY>
InChIKey=ZFBYSSBIQZUBBE-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
80.04106590343059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
611.519513855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H72AlO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(octadecanoyloxy)alumanyl hydrate

> <JCHEM_LOGP>
14.482000000000001

> <JCHEM_MASS>
611.9354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.449279481304827

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
170.71599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis(octadecanoyloxy)alumanyl hydrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1555

> <NAME>
Aluminum distearate

> <CAS>
300-92-5

> <SYNONYMS>
Aluminum distearic acid; Aluminum hydroxide dioctadecanoate; Aluminum hydroxide distearate; Aluminum hydroxydistearate; Aluminum, hydroxybis(octadecanoato-O)- (9CI); Hydroxyaluminium distearate, pure; Hydroxyaluminum distearate; Hydroxybis(octadecanoato-o)aluminum; Special m; Stearates

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

$$$$

  Mrv0541 02241205212D          

 37 36  0  0  0  0            999 V2000
   15.9987   18.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   17.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   17.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   16.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   15.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   10.8868    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1562

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/3C12H25.Al/c3*1-3-5-7-9-11-12-10-8-6-4-2;/h3*1,3-12H2,2H3;

> <INCHI_KEY>
InChIKey=XBEXIHMRFRFRAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37095513064307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
534.568415841

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H75Al

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tridodecylalumane

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
14.9899

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MASS>
534.9622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
168.8397

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridodecylalumane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1562

> <NAME>
Tris(dodecyl)aluminum

> <CAS>
1529-59-5

> <SYNONYMS>
Tri(dodecyl) aluminum; Tridodecylaluminium; Tridodecylaluminum

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

$$$$

  Mrv0541 02241205212D          

 10  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.1375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.2750    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.7861    0.1375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.9250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.3375    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  6   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
T3D1572

> <DATABASE_NAME>
t3db

> <SMILES>
[Pd].[CH2-][C-]=[CH-].[CH2-][C-]=[CH-].Cl[Pd]Cl

> <INCHI_IDENTIFIER>
InChI=1S/2C3H3.2ClH.2Pd/c2*1-3-2;;;;/h2*1H,2H2;2*1H;;/q2*-3;;;;+2/p-2

> <INCHI_KEY>
InChIKey=UMTYIYKHKMRYID-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.651298468395531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.79162178

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_FORMULA>
C6H6Cl2Pd2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloropalladium bis(prop-1-ene-1,2,3-triide) palladium

> <JCHEM_LOGP>
1.493443911333333

> <JCHEM_MASS>
361.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
21.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
palladium chloride bis(prop-1-ene-1,2,3-triide) palladium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1572

> <NAME>
Allylpalladium chloride dimer

> <CAS>
12012-95-2

> <SYNONYMS>
.pi.-allyl palladium chloride; .pi.-allylpalladium chloride dimer; Allyl palladium chloride dimer; Allylpalladium chloride; Bis(.pi.-allyl)dichlorodipalladium; Bis(.pi.-allylpalladium chloride); Di-.mu.-chlorodi-.pi.-allyldipalladium; Di-.pi.-allyldi-.mu.-chlorodipalladium; Diallyldichlorodipalladium; Palladium allyl chloride dimer; Palladium chloride, allyl- (dimer)

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

$$$$

  Mrv0541 02241205212D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1575

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=YJVFFLUZDVXJQI-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.217201478724615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
223.930091767

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4Pd

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)palladio acetate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-0.11340000000000004

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MASS>
224.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.410591373369049

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
23.4322

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(acetyloxy)palladio acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1575

> <NAME>
Palladium(II) acetate

> <CAS>
3375-31-3

> <SYNONYMS>
Acetic acid palladium salt; Acetic acid, palladium salt; Acetic acid, palladium(2+) salt; Bis(acetato)palladium; Bisacetylpalladium; Diacetatopalladium; Diacetoxypalladium; Palladium acetate; Palladium diacetate; Palladium(2+) acetate; Palladium(II) acetic acid; Palladous acetate

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

$$$$

  Mrv0541 02241205222D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1611

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=XNGYKPINNDWGGF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.38511462437652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
301.789844528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2Ag2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diargentio oxalate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
1.1414

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
303.7554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.593261887217638

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
12.583400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
silver oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1611

> <NAME>
Silver oxalate

> <CAS>
533-51-7

> <SYNONYMS>
Disilver oxalate; Ethanedioic acid, disilver(1+) salt; Oxalic acid disilver salt; Oxalic acid silver salt (1:2); Oxalic acid, disilver(1+) salt; Silver oxalic acid; Silver, (mu-(ethanedioato(2-)-O,O''',O',O''))di- (9CI)

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

$$$$

  Mrv0541 02241205442D          

  9  8  0  0  0  0            999 V2000
    2.0625   -2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Ag  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1620

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)S(=O)(=O)O[Ag]

> <INCHI_IDENTIFIER>
InChI=1S/CHF3O3S.Ag/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1

> <INCHI_KEY>
InChIKey=QRUBYZBWAOOHSV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.328357090209732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.857117191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CAgF3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
argentio trifluoromethanesulfonate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.5994000000000002

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
256.937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
15.767500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argentio trifluoromethanesulfonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1620

> <NAME>
Silver trifluoromethanesulfonate

> <CAS>
1493-13-6

> <SYNONYMS>
1,1,1-Trifluoromethanesulfonic acid; CF3-SO3H; Fluorad FC 24; HOTF; Methanesulfonic acid, trifluoro- (6ci,7ci,8ci,9ci); Perfluoromethanesulfonic acid; Silver trifluoromethanesulfonic acid; TFOH; TFS; Triflic acid; Trifluormethansulfonsaeure; Trifluoromethane sulfonic acid; Trifluoromethanesulfonic acid; Trifluoromethanesulfonic acid solution; Trifluoromethanesulphonic acid; Trifluoromethylsulfonic acid; Trimsylate

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

$$$$

  Mrv0541 02241204122D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
T3D1652

> <DATABASE_NAME>
t3db

> <SMILES>
C[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N/c1-3-2/h1H3

> <INCHI_KEY>
InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.373547116825262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
41.026549101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanomethane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.9584090032092791

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
41.0519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35295978696274

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
21.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1652

> <NAME>
Methyl isocyanide

> <CAS>
593-75-9

> <SYNONYMS>
CH3-NC; CH3NC; CNME; Isocyanomethane; MENC; Methyl isonitrile; Methylisonitrile; MNC

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

$$$$

  Mrv0541 02241204362D          

 22 23  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  3  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  CHG  4   8   1   9  -1  19   1  20  -1
M  END
> <DATABASE_ID>
T3D1655

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C([N+]#[C-])C(=CC2=CC=C(O)C=C2)[N+]#[C-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12+

> <INCHI_KEY>
InChIKey=YBMVKDUTYAGKEW-MJZABRMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.876902386244225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
288.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dien-1-yl]phenol

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
-1.0487840144185576

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
288.3001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.27418437075032

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.672124319069376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.98572433066854

> <JCHEM_POLAR_SURFACE_AREA>
49.18

> <JCHEM_REFRACTIVITY>
106.07840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xantocillin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1655

> <NAME>
Xantocillin

> <CAS>
580-74-5

> <SYNONYMS>
1,4-Di-p-oxyphenyl-2, 3-di-isonitrilo-1,3-butadien; 1,4-Di-p-oxyphenyl-2,3-di-isonitrilo-1,3-butadien; 1,4-Di-p-oxyphenyl-2,3-di-isonitrilo-1,3-butadiene; Brevicid; Brevicide; Brevicide-x; Ophthocillin; Trianthil; Xanthocillin; Xanthocillinum; Xantyrid

> <TYPES>
Organic Compound; Cyanide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 13 13  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1668

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(C=CC=C1N=C=O)N=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3

> <INCHI_KEY>
InChIKey=RUELTTOHQODFPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.372893518300003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
174.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diisocyanato-2-methylbenzene

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.3057784906666665

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
174.1561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5719788088702238

> <JCHEM_POLAR_SURFACE_AREA>
58.86

> <JCHEM_REFRACTIVITY>
49.24320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-toluene diisocyanate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1668

> <NAME>
2,6-Toluene diisocyanate

> <CAS>
91-08-7

> <SYNONYMS>
1,3-Diisocyanato-2-methylbenzene; 1,3-Diisocyanatomethylbenzene; 2,4 + 2,6-Toluenediisocyanate; 2,4 and 2,6-TOLUENE DIISOCYANATE; 2,4- and 2,6-Toluene diisocyanate; 2,4-/2,6-Toluene diisocyanate mixture; 2,4-and2,6- Toluene Diisocyanate; 2,4-and2,6-Toluene Diisocyanate; 2,4-diisocyanato-1-methylbenzene; 2,4-Toluene diisocyanate; 2,4/2,6-Toluene diisocyanate isomeric mixture; 2,6-Diisocyanato-1-methylbenzene; 2,6-Diisocyanatotoluene; 2,6-diisocyanatotoluene monoformate; 2,6-Diisocyanatotoluene, conjugate diacid; 2,6-TDI; 2,6-Toluene diisocyanic acid; 2,6-toluene-diisocyanate; 2,6-Toluenediiosocyanate; 2,6-Tolylene diisocyanate; 2-Methyl-m-phenylene diisocyanate; 2-Methyl-m-phenylene isocyanate; 2-Methyl-meta-phenylene diisocyanate; 2-Methyl-meta-phenylene isocyanate; Benzene, 1,3-diisocyanatomethyl-, homopolymer; Desmodur T 80; desmodur t100; DIIsocyanatomethylbenzene; DIIsocyanatotoluene; Hylene tcpa; Hylene tic; Hylene TM; Hylene tm-65; Hylene TRF; Hylene-t; Isocyanic acid, 2-methyl-m-phenylene ester; Isocyanic acid, 2-methyl-meta-phenylene ester; Isocyanic acid, methyl-m-phenylene ester; M-tolylene dIIsocyanate; M-tolylidene dIIsocyanate; Meta-tolylene dIIsocyanate; Methyl-m-phenylene isocyanate; Methyl-meta-phenylene dIIsocyanate; Methylphenylene isocyanate; Mondur TD-80; Mondur-TD; mondur-td-80; nacconate-100; Rubinate tdi; rubinate tdi 80/20; TDI; Toluene 2,6-Diisocyanate; Toluene dIIsocy anates; Toluene dIIsocyanate; Toluene diisocyanate; Toluene dIIsocyanate (unspecified isomer); Toluene dIIsocyanate polymer; TOLUENE DIISOCYANATE, COMMERCIAL GRADE; TOLUENE DIISOCYANATE, MONOMER; Toluene-2,6-diisocyanate; Tolylene 2,6-diisocyanate; Tolylene dIIsocyanate; Tolylene dIIsocyanate, homopolymer; Tolylene isocyanate; Tolylene-2,6-diisocyanate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 22 23  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1672

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC=C1N=C=O)C1=CC=C(N=C=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3

> <INCHI_KEY>
InChIKey=QZWKEPYTBWZJJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.02658786890456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.124239931999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
296.2775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0492025223182218

> <JCHEM_POLAR_SURFACE_AREA>
77.32000000000001

> <JCHEM_REFRACTIVITY>
82.26460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1672

> <NAME>
3,3'-Dimethoxybenzidine-4,4'-diisocyanate

> <CAS>
91-93-0

> <SYNONYMS>
1,1'-Biphenyl, 4,4'-diisocyanato-3,3'-dimethoxy- (9CI); 3, 3'-Dimethoxy-4,4'-biphenyl diisocyanate; 3, 3'-Dimethoxybenzidine-4,4'-diisocyanate; 3,3'-Bianisole-4,4'-isocyanicacid ester - carc; 3,3'-Dimethoxy-4,4'-biphenyl diisocyanate; 3,3'-Dimethoxy-4,4'-biphenylene diisocyanate; 3,3'-Dimethoxy-4,4'-biphenylylene isocyanate; 3,3'-Dimethoxy-4,4'-biphenylylene isocyanic acid ester; 3,3'-DIMETHOXY-4,4'-DIPHENYLENE DIISOCYANATE; 3,3'-Dimethoxy-4,4'-diphenylyl isocyanate; 3,3'-Dimethoxybenzidine-4,4'-diisocyanic acid; 3,3'-Dimethoxybiphenyl-4,4'-diisocyanate; 4,4'-Diisocyanato-3, 3'-dimethoxy-1,1'-biphenyl; 4,4'-Diisocyanato-3,3'-dimethoxy-1,1'-biphenyl; 4,4'-diisocyanato-3,3'-dimethoxybiphenyl; DADI; Dianisidine dIIsocyanate; Dimethoxybenzidine-4,4'-diisocyanate; Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylene ester; Isocyanic acid 3,3'-dimethoxy-4,4'-biphenylylene ester; Isocyanic acid, 3,3'-dimethoxy-4, 4'-biphenylene ester; Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylene ester; Isocyanic acid, 3,3'-dimethoxy-4,4'-biphenylylene ester; Isocyanic acid, ester with O,o'-dimethoxybiphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 12 12  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1681

> <DATABASE_NAME>
t3db

> <SMILES>
S=C=NC1=CC=C(C=C1)N=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H

> <INCHI_KEY>
InChIKey=OMWQUXGVXQELIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.270304187028977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
191.981589518

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H4N2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diisothiocyanatobenzene

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.01689627

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
192.261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.2278297811623845

> <JCHEM_POLAR_SURFACE_AREA>
24.72

> <JCHEM_REFRACTIVITY>
60.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bitoscanate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1681

> <NAME>
Phenylene-1,4-diisothiocyanate

> <CAS>
4044-65-9

> <SYNONYMS>
1,4-Diisothiocyanatobenzene; 1,4-Phenylen-diisothiocyanat; 1,4-Phenylene diisothiocyanate; 1,4-phenylenediisothiocyanate; Biscomate; Bitoscanat; Bitoscanate; Isothiocyanic acid P-phenylene ester; Isothiocyanic acid, P-phenylene ester; Jonit; P-phenylene bis(isothiocyanate); P-phenylene dIIsothiocyanate; Pditc; Phenylene 1,4-diisothiocyanate; Phenylene dIIsothiocyanate; Phenylene thiocyanate; Phenylene-1,4-diisothiocyanic acid

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

$$$$

  Mrv0541 02241205242D          

 23 24  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -3.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -1.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.6829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -2.2521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1699

> <DATABASE_NAME>
t3db

> <SMILES>
CCOCN1C(=C(C#N)C(Br)=C1C(F)(F)F)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3

> <INCHI_KEY>
InChIKey=CWFOCCVIPCEQCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28833455741422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.969537953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11BrClF3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.290708964

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
407.613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248039213574394

> <JCHEM_POLAR_SURFACE_AREA>
37.95

> <JCHEM_REFRACTIVITY>
85.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pylon

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1699

> <NAME>
Chlorfenapyr

> <CAS>
122453-73-0

> <SYNONYMS>
AC 303630; CL 303630; Kotetsu; Pirate; Pirate 3F; Pylon

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Organofluoride; Ether; Bromide Compound; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

 14 14  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1700

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <INCHI_KEY>
InChIKey=CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31018622648792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.881558838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8Cl4N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorobenzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.101616898

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
265.911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
56.72040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorothalonil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1700

> <NAME>
Chlorothalonil

> <CAS>
1897-45-6

> <SYNONYMS>
1,3-Dicyano-2,4,5,6-tetrachlorobenzene; 1,3-Dicyanotetrachlorobenzene; 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile; 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI); 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI)(9CI); 2,4,5,6-Tetrachloro-1,3-dicyanobenzene; 2,4,5,6-Tetrachloro-3-cyanobenzonitrile; 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile; 2,4,5,6-Tetrachloroisophthalonitrile; 2,4:5,6-Tetrachloroisophthalonitrile; BB chlorothalonil; Bombardier; Bonide; Bravo; Bravo 500; Bravo 6f; Bravo-W-75; Chiltern ole; Chloroalonil; Chlorothalonil solution; Chlorothanonil; Chlorthalonil; Clortocaf ramato; Clortocaffaro; Clortosip; Contact 75; Dacobre; Daconil; Daconil 2787; Daconil 2787 flowable fungicide; Daconil 2787 W-75 Fungicide; Daconil 2787 W75; Daconil flowable; Daconil m; Daconil turf; DaconilDAC-2787; Dacosoil; Dexol fungicide containing daconil; Dragon daconil 2787; Echo 75; Evade; Exotherm; Exotherm termil; Faber; Farber; Ferti-lome; Forturf; Groutcide 75; Hydroxychlorothalonil; Jupital; M-TCPN; M-tetrachlorophthalodinitrile; M-tetrachlorophthalonitrile; Meta-TCPN; Meta-tetrachlorophthalodinitrile; Nopcocide; Nopcocide N 96; Nopcocide N-40-D; Nopcocide N-96; Nopcocide N-96-S; Nopcocide N40D and N96; Nuocide; OLE; Ortho Multi-Purpose Fungicide Dacon il 2787; Ortho multi-purpose fungicide daconil 2787; Pennington's pride multi-purpose fungicide; Pillarich; Power chlorothalonil 50; Pro-care multi-purpose fungicide; PS1020 SUPELCO; Repulse; Security fungi-g ard; Security fungi-gard; Siclor; Sipcam UK rover 500; Sweep; Taloberg; TCIN; Termil; Terraclactyl; Tetrachlorisoftalonitril; Tetrachloro-1,3-dicyanobenzene; Tetrachloro-m-phthalodinitrile; Tetrachloroisophthalodinitrile; Tetrachloroisophthalonitrile; Tetrachloroisophthalonitrilem-tetrachlorophthalodinitrile; TPN; TPN (pesticide); Tripart faber; Tripart ultrafaber; Tuffcide; Vanox

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205242D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1701

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

> <INCHI_KEY>
InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.044481962817688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.964254515

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3Cl2N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorobenzonitrile

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0374313569999996

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
172.011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
41.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prefix D

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1701

> <NAME>
2,6-Dichlorobenzonitrile

> <CAS>
1194-65-6

> <SYNONYMS>
(14-C)2,6-Dichlorobenzonitrile; 2,6-DBN; 2,6-Dichlorbenzonitril; 2,6-Dichlorobenzoic acid nitrile; 2,6-Dichlorophenyl cyanide; 2.6-Dichlorobenzonitrile; BH prefix d; Carsoron; Casaron; Casoron; Casoron 133; Casoron g; Casoron G-10; Casoron G-4; Casoron G20 SR; Casoron G4; Casoron GSR; Casoron W-50; Code H 133; Cyclomec; DBN; DBN (pesticide); DBN (the herbicide); DCB; Decabane; Dichlobanil; Dichlobenil; Du-sprex; Dyclomec; Fydulan; Fydumas; Fydusit; Niagara 5,996; Niagara 5006; Norosac; Surfassol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

 15 14  0  0  0  0            999 V2000
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1706

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

> <INCHI_KEY>
InChIKey=RPQUGMLCZLGZTG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.577769446537694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
209.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.8262069783333326

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
209.2848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189058682790053

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
59.39170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dermabond

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1706

> <NAME>
Octyl cyanoacrylate

> <CAS>
6701-17-3

> <SYNONYMS>
2-Propenoic acid, 2-cyano-, octyl ester; Ocrilat; Ocrilate; Ocrylate; Octyl (2-cyanacylat); Octyl 2-cyanoacrylate; Octyl cyanoacrylic acid; Octyl-2-cyanoacrylate

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1709

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO4/c1-4(8)7(11-5(2)9)12-6(3)10/h7H,1H2,2-3H3

> <INCHI_KEY>
InChIKey=PPHOKWJFQIHKNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.963732321175616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.018936483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(acetyloxy)-2-chloroprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.9674627326666668

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
192.597

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.787187088142697

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
41.4731

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-2-chloroprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1709

> <NAME>
Ranelic acid

> <CAS>
5459-90-4

> <SYNONYMS>
1-Propene-1,1-diol, 2-chloro-, diacetate; 2-CHLOROALLALYLIDENE DIACETATE; 2-Chloroallylidene diacetate; 2-Chloroallylidene, 3,3-diacetate; 2-Chloroallylidene-3,3-diacetate; 2-Propene-1,1-diol, 2-chloro-, diacetate; 2-Propene-1,1-diol, 2-chloro-, diacetate (8CI); 2-Propene-1,1-diol, 2-chloro-, diacetate (8CI)(9CI); Ranelate

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Cyanide Compound; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204362D          

  9  8  0  0  0  0            999 V2000
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2   7   1   8  -1
M  END
> <DATABASE_ID>
T3D1724

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(Br)(CO)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <INCHI_KEY>
InChIKey=LVDKZNITIUWNER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.135992034384063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.948020332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6BrNO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-nitropropane-1,3-diol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.2043407640000001

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
199.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.647447132899082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.935587043626747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.570103707014235

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
32.6639

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bronopol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1724

> <NAME>
Bronopol

> <CAS>
52-51-7

> <SYNONYMS>
2-Bromo-1-nitro-1,3-propanediol; 2-Bromo-2-nitro-1, 3-propanediol; 2-Bromo-2-nitro-1,3-propanediol; 2-Bromo-2-nitropropan-1,3-diol; 2-Bromo-2-nitropropane-1,3-diol; 2-Nitro-2-bromo-1, 3-propanediol; 2-Nitro-2-bromo-1,3-propanediol; b-bromo-b-nitrotrimethyleneglycol; Beta-bromo-beta-nitrotrimethyleneglycol; Bioban BNPD-40; Bronidiol; Bronocot; Bronopol-boots; Bronopolu; Bronosol; Bronotak; Broponol; C3H6BrNO4; Canguard 409; Epon(r) substitute embedding medium kit; Epoxy embedding medium kit; Lexgard bronopol; Myacide as plus; Myacide S-1, S-2; Onyxide 500

> <TYPES>
Inorganic Compound; Organic Compound; Organobromide; Bromide Compound; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 14 15  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0167

> <DATABASE_NAME>
t3db

> <SMILES>
N(NC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H

> <INCHI_KEY>
InChIKey=YBQZXXMEJHZYMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.920204694377507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diphenylhydrazine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.763567196666666

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
184.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.22052668598673

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.22052668598673

> <JCHEM_PKA_STRONGEST_BASIC>
1.290219710786024

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
60.96120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrazobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0167

> <NAME>
1,2-Diphenylhydrazine

> <CAS>
122-66-7

> <SYNONYMS>
1, 2-Diphenylhydrazine; 1,1'-Hydrazodibenzene; 1,2-Diphenyldrazine; Diphenylhydrazine; Hydrazobenzene; Hydrazodibenzene; N, N'-bianiline; N,N'-bianiline; N,N'-diphenylhydrazine; SYM-diphenylhydrazine; Symmetrical diphenyl hydrazine

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Amine; Hydrazine; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204182D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0168

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

> <INCHI_KEY>
InChIKey=OGBQILNBLMPPDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.066477374176827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9674895914129844

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0168

> <NAME>
2,3,4,7,8-Pentachlorodibenzofuran

> <CAS>
57117-31-4

> <SYNONYMS>
2,3,4,7,8-PeCDF; 2,3,4,7,8-pentachlorodibenzo[b,d]furan; 2,3,4,7,8-Pentapolychlorinated dibenzofuran; PCDF 114

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1777

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.392641711060023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.931641987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3BrO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoacetic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.49949335833333336

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MASS>
138.948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.63899808037616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
to ntu

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1777

> <NAME>
Bromoacetic acid

> <CAS>
79-08-3

> <SYNONYMS>
.alpha.-bromoacetic acid; 2-Bromoacetic acid; a-Bromoacetic acid; a-Bromoethanoic acid; Acetic acid, bromo-, (solution); Acide bromacetique; BRM; Bromo-acetic acid; Bromoacetate; Bromoacetate ion; Bromoacetic acid (acd/name 4.0); Bromoacetic acid solution; Bromoacetic acid solution (dot); Bromoacetic acid, pract; Bromoacetic acid, solid; Bromoacetic acid, solid (dot); Bromoacetic acid, solution; Bromoethanoic acid; CH2BrCOOH; Kyselina bromoctova; Monobromessigsaeure; Monobromoacetic acid

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204082D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1783

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(Br)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7

> <INCHI_KEY>
InChIKey=LYJKGSALBRSKNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.607606053910633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
191.878911386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2BrClF2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2,2-difluoroacetyl chloride

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.799371998

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
193.375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.155700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromodifluoroacetyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1783

> <NAME>
Bromodifluoroacetyl chloride

> <CAS>
3832-48-2

> <SYNONYMS>
2-Bromo-2,2-difluoro-ethanoyl chloride; 2-Bromo-2,2-difluoroacetyl chloride

> <TYPES>
Organic Compound; Organochloride; Organobromide; Organofluoride; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204372D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1784

> <DATABASE_NAME>
t3db

> <SMILES>
CCBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3

> <INCHI_KEY>
InChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.482174128327962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
107.957462807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromoethane

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.3783180046666663

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
108.965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
19.0444

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromoethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1784

> <NAME>
Bromoethane

> <CAS>
74-96-4

> <SYNONYMS>
1-BROMO-ETHANE; 1-Bromoethane; BBX; Bromic ether; Bromodiborane; Bromoethane (ethyl bromide); Bromure d'ethyle; C2H5Br; Ethyl bromide; Ethylbromide; Etylu bromek; Hydrobromic ether; Monobromoethane

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416282D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1787

> <DATABASE_NAME>
t3db

> <SMILES>
CBr

> <INCHI_IDENTIFIER>
InChI=1S/CH3Br/c1-2/h1H3

> <INCHI_KEY>
InChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.589527603959984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
93.941812743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bromomethane

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0215100499999998

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
94.939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
14.2958

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1787

> <NAME>
Bromomethane

> <CAS>
74-83-9

> <SYNONYMS>
Bercema; BMM; Brom-methan; Brom-O-gas; Brom-O-gas methyl bromide soil fumigant; Brom-O-gaz; Brom-O-sol; Brommethan; Bromo-Methane; Bromometano; Bromur di metile; Bromure de methyle; Bromuro di metile; Broommethaan; Celfume; CH3Br; Chlorodibromomethane; Curafume; Dawson 100; Detia gas ex-m; Dow Fume MC2; Dowfume; Dowfume mc-2; Dowfume MC-2 Fumigant; Dowfume mc-2 soil fumigant; Dowfume MC-2R; Dowfume mc-33; Drexel plant bed gas; EDCO; Embafume; Fumigant-1; Fumigant-1 (Obs.); Halon 1001; Haltox; Iscobrome; Kayafume; M-b-c Fumigant; MB; MBC soil fumigant; Mbc-33 Soil Fumigant; MBX; Meb R; MEBR; Merth-O-gas; Metafume; Meth-O-gas; Methogas; Methyl bromide; Methyl bromide as a structural fumigant; Methyl bromide rodent fumigant (with chloropicrin); Methyl bromide, 14C-labeled; Methyl bromide, BSI, ISO, JMAF; Methyl fume; Methylbromid; Methylbromide; Metylu bromek; Monobrommethan; Monobromomethane; Pestmaster; Pestmaster (obs.); Pestmaster Soil Fumigant-1; Profume; Profume (obs.); R 40B1; Rfdfif@; Rotox; Superior Methyl Bromide-2; Terabol; Terr-O-cide II; Terr-O-gas; Terr-O-gas 100; Terr-O-gas 67; Tri-brom; Zytox

> <TYPES>
Organic Compound; Pesticide; Organobromide; Bromide Compound; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416202D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0016

> <DATABASE_NAME>
t3db

> <SMILES>
ClC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3/c3-1-2(4)5/h1H

> <INCHI_KEY>
InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.593047784605647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
129.914383153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2HCl3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethene

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.17833483

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
131.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0016

> <NAME>
Trichloroethylene

> <CAS>
1979-01-06

> <SYNONYMS>
1,1,1-Trichloroethylene; 1,1,2-Trichloro-Ethene; 1,1,2-Trichloroethene; 1,1,2-Trichloroethylene; 1,1-Dichloro-2-chloroethylene; 1,2,2-Trichloroethylene; 1-Chloro-2,2-dichloroethylene; Acetylene trichloride; Algylen; Altene DG; Anamenth; Benzinol; Blacosolv; Blancosolv; C2HCl3; Cecolene; Chlorilen; Chlorylea; Chlorylen; Chorylen; Circosolv; Crawhaspol; Densi nfluat; Densinfluat; Disparit b; Distillex DS2; Dow-tri; Dukeron; Ethinyl trichloride; Ethylene trichloride; Fleck-flip; Flock flip; Fluate; Gemalgene; Germalgene; Lanadin; Lethurin; Narcogen; Narkogen; Narkosoid; Nialk; Perm-a-chlor; Perm-a-clor; Petzinol; Philex; TCE; Tce (chlorohydrocarbon); Threthylen; Threthylene; Trethylene; TRI; Tri-Clene; Tri-plus; Tri-plus m; Triasol; Tric hloroethene; Trichlooretheen; Trichloorethyleen, tri; Trichloraethen; Trichloraethylen; Trichloran; Trichlorathane; Trichloren; Trichlorethene; Trichlorethylene; Trichlorethylenum; Trichloro-Ethene; Trichloro-Ethylene; Trichloroethene; TrichloroetheneI; Trichloroethylene (tce); Trichloroethylenum; Trichlorothene; Triciene; Tricloretene; Tricloroetilene; Tricloroetileno; Trielene; Trielin; Trielina; Trieline; Trik lone; Triklone; Triklone N; Trilen; Trilene; Trilene TE-141; Triline; Trimar; Triol; Vestrol; Vitran; Westrosol

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Food Toxin; Anesthetic; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205262D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1808

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(CBr)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3

> <INCHI_KEY>
InChIKey=WZRKSPFYXUXINF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.275156897457965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9Br

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(bromomethyl)-4-methylbenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.2594045566666665

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
185.061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(bromomethyl)-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1808

> <NAME>
p-Xylyl bromide

> <CAS>
28258-59-5

> <SYNONYMS>
1-(Bromomethyl)-4-methylbenzene; alpha-Bromo-p-xylene; p-Methylbenzyl bromide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205432D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1817

> <DATABASE_NAME>
t3db

> <SMILES>
[SeH]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Se/c7-6-4-2-1-3-5-6/h1-5,7H

> <INCHI_KEY>
InChIKey=WDODWFPDZYSKIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.2475322822553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
157.96347202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzeneselenol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.4235

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
157.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
39.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneselenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1817

> <NAME>
Benzeneselenol

> <CAS>
645-96-5

> <SYNONYMS>
Phenyl selenol; Phenylselenol; Selenophenol

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

$$$$

  Mrv0541 09051414392D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1842

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=RLSSMJSEOOYNOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.910965478946554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylphenol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134322591215804

> <JCHEM_PKA_STRONGEST_BASIC>
-5.477095511148552

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-cresol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1842

> <NAME>
m-Cresol

> <CAS>
108-39-4

> <SYNONYMS>
1-Hydroxy-3-methylbenzene; 3-Hydroxytoluene; 3-Methylphenol; m-Cresylic acid; m-Hydroxytoluene; m-Kresol; m-Methylphenol; m-Oxytoluene; m-Toluol; Meta-Cresol

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Solvent; Disinfectant; Pollutant; Food Toxin; Metabolite; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204382D          

 33 35  0  0  0  0            999 V2000
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.0493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  2  0  0  0  0
 11 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1847

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(OC(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

> <INCHI_KEY>
InChIKey=GBIHOLCMZGAKNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7848777723603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
451.159514639

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H23F2NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
6.7731979419999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
451.4619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617870338

> <JCHEM_PKA_STRONGEST_BASIC>
-5.124121184387064

> <JCHEM_POLAR_SURFACE_AREA>
68.55000000000001

> <JCHEM_REFRACTIVITY>
117.99350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pay off

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1847

> <NAME>
Flucythrinate

> <CAS>
70124-77-5

> <SYNONYMS>
(±)-Cyano-(3-phenoxyphenyl)methyl (+)-4-(difluoromethoxy)-α-(1-methylethyl)benzeneacetate; Cyano(3-phenoxyphenyl)methyl 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

  6  5  0  0  0  0            999 V2000
    1.4924    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.7846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1863

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sb](C)(C)(F)Cl

> <INCHI_IDENTIFIER>
InChI=1S/3CH3.ClH.FH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=FELKUNVYNVZPNU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.091141923273636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.941499244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9ClFSb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(fluoro)trimethylstibane

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
0.16269999999999946

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
221.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.4747

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloro(fluoro)trimethylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1863

> <NAME>
Chlorofluorotrimethylantimony

> <CAS>
13077-54-8

> <TYPES>
Organic Compound; Organofluoride; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205372D          

 21 23  0  0  0  0            999 V2000
    1.4991    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.9224    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    1.5898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1864

> <DATABASE_NAME>
t3db

> <SMILES>
O[Sb](Cl)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5.ClH.H2O.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;1H;1H2;/q;;;;;+2/p-2

> <INCHI_KEY>
InChIKey=HICAKWHAZXHQRF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54491212240757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.992785885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16ClOSb

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chlorotriphenylstibinous acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.910499999999999

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
405.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.32271803445039

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0950431317314004

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
85.12380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorotriphenylstibinous acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1864

> <NAME>
Chlorohydroxytriphenylantimony

> <CAS>
36368-97-5

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

  6  5  0  0  0  0            999 V2000
    1.4924    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.7846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1889

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=IEOZXTYTNPKDKQ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.156785851744042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.911948746

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9Cl2Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichlorotrimethylstibane

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
0.4546999999999994

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
237.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.109699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorotrimethylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1889

> <NAME>
Trimethylantimony dichloride

> <CAS>
13059-67-1

> <SYNONYMS>
Dichloro(trimethyl)stiborane; Dichlorotrimethylantimony; Trimethyldichloroantimony

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

  6  5  0  0  0  0            999 V2000
    1.4924    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.7846    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1890

> <DATABASE_NAME>
t3db

> <SMILES>
C[Sb](C)(C)(I)I

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

> <INCHI_KEY>
InChIKey=ZWMGLCRSQFTQAM-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.746039467226826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.783180172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9I2Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiodotrimethylstibane

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.0528999999999995

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
420.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.5187

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diiodotrimethylstibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1890

> <NAME>
Trimethylantimony diiodide

> <CAS>
13077-53-7

> <SYNONYMS>
DIIodo(trimethyl)stiborane; Diiodo(trimethyl)stiborane; DIIodotrimethyl antimony; TrimethyldIIodoantimony

> <TYPES>
Organic Compound; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205272D          

 22 24  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1896

> <DATABASE_NAME>
t3db

> <SMILES>
S([Sb](SC1=CC=CC=C1)SC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H6S.Sb/c3*7-6-4-2-1-3-5-6;/h3*1-5,7H;/q;;;+3/p-3

> <INCHI_KEY>
InChIKey=MHVYMFVTMRDLJG-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.871339354463046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
447.937405594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15S3Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(phenylsulfanyl)stibane

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
7.382299999999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
449.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
93.69030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(phenylsulfanyl)stibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1896

> <NAME>
Triphenylthioantimonate

> <CAS>
28609-58-7

> <SYNONYMS>
Triphenylthioantimonate(V)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Antimony Compound; Organometallic; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205422D          

 22 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1901

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)[Sb](C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H4Br.Sb/c3*7-6-4-2-1-3-5-6;/h3*2-5H;

> <INCHI_KEY>
InChIKey=YRDIUZJKJGHAKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.67847258396136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
585.752731369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12Br3Sb

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(4-bromophenyl)stibane

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
7.1876

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MASS>
589.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
99.29130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(4-bromophenyl)stibane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1901

> <NAME>
Tris(4-bromophenyl)antimony

> <CAS>
17946-45-1

> <SYNONYMS>
Tris(4-bromophenyl)antimony(V)

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Antimony Compound; Organometallic; Bromide Compound; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1919

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=BNBROTCWKGRRKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.056126226697913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-phenylbenzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.06260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1919

> <NAME>
2,4,5-Tribromobiphenyl

> <CAS>
115245-07-3

> <SYNONYMS>
2,4,5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1920

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=GHSQRJGOIOSWQL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.17709788980659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-phenylbenzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.06260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1920

> <NAME>
3,4,5-Tribromobiphenyl

> <CAS>
115245-08-4

> <SYNONYMS>
3,4,5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1922

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-6-9(14)11(15)12(16)10(8)7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
InChIKey=XHVQAQZZPWSOSO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.04908539182029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-phenylbenzene

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1922

> <NAME>
2,3,4,6-Tetrabromobiphenyl

> <CAS>
115245-10-8

> <SYNONYMS>
2,3,4,6-tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1929

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=LQOCPXSKJXFVAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.624397169030665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrabromo-4-(2,4,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrabromo-4-(2,4,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1929

> <NAME>
2,2',3,4,4',6,6'-Heptabromobiphenyl

> <CAS>
119264-56-1

> <SYNONYMS>
2,2',3,4,4',6,6'-heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1941

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=HIHYAKDOWUFGBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.980975389612794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dibromo-5-phenylbenzene

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-5-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1941

> <NAME>
3,5-Dibromobiphenyl

> <CAS>
16372-96-6

> <SYNONYMS>
3,5-Dibromo-1,1'-biphenyl; 5-Dibromo-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205282D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1942

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1)C1=CC(Br)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H

> <INCHI_KEY>
InChIKey=FXJXZYWFJAXIJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06703221894429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5-(3,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-5-(3,5-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1942

> <NAME>
3,3',5,5'-Tetrabromobiphenyl

> <CAS>
16400-50-3

> <SYNONYMS>
3,3',5,5'-Tetrabromo-1,1'-biphenyl; 3,5,3',5'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1952

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C(C(Br)=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=IUJGENMYAVALTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25881437179322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-phenylbenzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1952

> <NAME>
2,3,4,5,6-Pentabromobiphenyl

> <CAS>
38421-62-4

> <SYNONYMS>
2,3,4,5,6-pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1953

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1Br)C1=CC=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-9-5-4-7(6-11(9)15)8-2-1-3-10(14)12(8)16/h1-6H

> <INCHI_KEY>
InChIKey=GEASNODZMCZDOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.215188266785766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-4-(2,3-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromo-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1953

> <NAME>
Tetrabromobiphenyl

> <CAS>
40088-45-7

> <SYNONYMS>
Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1960

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8H

> <INCHI_KEY>
InChIKey=DLAKCVTXQRIHEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.098968672136213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.89927555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-(3-bromophenyl)benzene

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.157976428666666

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MASS>
312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.4398

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-4-(3-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1960

> <NAME>
3,4'-Dibromobiphenyl

> <CAS>
57186-90-0

> <SYNONYMS>
3,4'-Dibromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1966

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC(Br)=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=VQAOFEQEGKHRBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.26703175841131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1966

> <NAME>
2,4',5-Tribromobiphenyl

> <CAS>
59080-36-3

> <SYNONYMS>
2,4',5-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10141413102D          

 16 17  0  0  0  0            999 V2000
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1967

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=C(Br)C=C1)C1=C(Br)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=XEFMFJLRXHQLEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
31.163460319375872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(2,5-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',5,5'-tetrabromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1967

> <NAME>
2,2',5,5'-Tetrabromobiphenyl

> <CAS>
59080-37-4

> <SYNONYMS>
2,2',5,5'-Tetrabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204382D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1968

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(Br)C(=C1)C1=CC=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H

> <INCHI_KEY>
InChIKey=HWUQTZIBVSOXBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.516181980003253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
465.72030078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dibromo-2-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.695481679333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
469.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
81.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dibromo-2-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1968

> <NAME>
2,3',4',5-Tetrabromobiphenyl

> <CAS>
59080-38-5

> <SYNONYMS>
1,2-dibromo-4-(2,5-dibromophenyl)benzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1979

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H

> <INCHI_KEY>
InChIKey=BCWVIZFLJCJGPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.737330935312542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-2-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dibromo-2-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1979

> <NAME>
2,4',6-Tribromobiphenyl

> <CAS>
64258-03-3

> <SYNONYMS>
2,4',6-tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1980

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=C(Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=VALVUQTWSYUYTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35858433939765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.809788165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Br3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(4-bromophenyl)benzene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.926729054

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
390.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
74.0626

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dibromo-1-(4-bromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1980

> <NAME>
2,4,4'-Tribromobiphenyl

> <CAS>
6430-90-6

> <SYNONYMS>
2,4,4'-Tribromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1995

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C(Br)=C1)C1=CC(Br)=C(Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H

> <INCHI_KEY>
InChIKey=HAEVZKQZBJMVLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96775092234988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
543.630813395

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Br5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-5-(2,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MASS>
548.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.3082

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-5-(2,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1995

> <NAME>
2',3,4,4',5-Pentabromobiphenyl

> <CAS>
74114-77-5

> <SYNONYMS>
2,3',4,4',5'-pentabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2017

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(=CC(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

> <INCHI_KEY>
InChIKey=JXWDAVSERCQYSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.60266456869263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
699.451838625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrabromo-5-(3,4,5-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
9.001739555333334

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MASS>
706.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.55380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrabromo-5-(3,4,5-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2017

> <NAME>
2,3,3',4,4',5,5'-Heptabromobiphenyl

> <CAS>
88700-06-5

> <SYNONYMS>
2,3,3',4,4',5,5'-Heptabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204402D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2018

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H

> <INCHI_KEY>
InChIKey=PKJBWOWQJHHAHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.576979861752044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.988762935

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Br

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-phenylbenzene

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.389223803333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
233.104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2018

> <NAME>
4-Monobromobiphenyl

> <CAS>
92-66-0

> <SYNONYMS>
(4-Bromophenyl)benzene; 4-Biphenyl bromide; 4-Biphenylyl bromide; 4-Brom-biphenyl; 4-Bromo-1,1'-biphenyl; 4-Bromo-biphenyl; 4-Bromobiphenyl; 4-Bromodiphenyl; P-biphenylyl bromide; P-bromobiphenyl; P-bromodiphenyl; P-phenylbromobenzene; P-phenylphenyl bromide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2020

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(Br)=C(C(Br)=C1)C1=C(Br)C=CC(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6/c13-5-3-8(16)10(9(17)4-5)11-6(14)1-2-7(15)12(11)18/h1-4H

> <INCHI_KEY>
InChIKey=IQTCAECVXQIAJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.107792075856075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
621.54132601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,3,6-tribromophenyl)benzene

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
8.23298693

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
627.584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,3,6-tribromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2020

> <NAME>
2,2',3,4',5,6'-Hexabromobiphenyl

> <CAS>
93261-83-7

> <SYNONYMS>
2,2',3,4',6,6'-Hexabromo-1,1'-biphenyl

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400512D          

 17 18  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2039

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC(OC2=C(Br)C(Br)=C(Br)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br4O/c13-7-2-1-3-8(6-7)17-10-5-4-9(14)11(15)12(10)16/h1-6H

> <INCHI_KEY>
InChIKey=VIHUMJGEWQPWOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
31.558054196892513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
481.715215402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tribromo-4-(3-bromophenoxy)benzene

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.5485435003333325

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MASS>
485.791

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7270700246590507

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
82.79000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tribromo-4-(3-bromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2039

> <NAME>
Tetrabromodiphenyl ethers

> <CAS>
40088-47-9

> <SYNONYMS>
Benzene, 1,1'-oxybis-, tetrabromo deriv; Benzene, 1,1'-oxybis-, tetrabromo deriv.; Diphenyl ether, tetrabromo derivative; Tetrabromobiphenyl ether; Tetrabromodiphenyl ether; Tetrabromodiphenyl oxide; Toluene, dibromo derivative

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Pollutant; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 20 21  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2042

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=CC(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7O/c13-4-2-1-3-5(6(4)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

> <INCHI_KEY>
InChIKey=NLBLNZDNOSSGPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56522363716016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
715.446753247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Br7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3-dibromophenoxy)benzene

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
8.854801376333333

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MASS>
722.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.366541993233122

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
105.65840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-(2,3-dibromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2042

> <NAME>
Heptabromobiphenyl Ether

> <CAS>
68928-80-3

> <SYNONYMS>
Benzene, 1,1'-oxybis-, heptabromo deriv; Benzene, 1,1'-oxybis-, heptabromo deriv.; Diphenyl ether, heptabromo derivative; Heptabromobiphenyl ether; Heptabromodiphenyl oxide

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 23 24  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2045

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22

> <INCHI_KEY>
InChIKey=WHHGLZMJPXIBIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.48924618427208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
949.178291092

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12Br10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-pentabromophenoxybenzene

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
11.161059252333333

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MASS>
959.168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.594859061106376

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
128.5268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2045

> <NAME>
2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl Ether

> <CAS>
1163-19-5

> <SYNONYMS>
1,1'-Oxybis(2,3,4,5,6-pentabromobenzene); 1,1'-oxybis(pentabromobenzene); 2,2',3,3',4,4',5,5',6,6'-decabrominated diphenyl ether; 2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl ether; 2,2',3,3',4,4',5,5',6,6'-decabromobiphenyl ether; 6' Decabromodiphenylether; Adine 505; BDE No 209 solution; Benzene, 1, {1'-oxybis[2,3,4,5,6-pentabromo-}; Berkflam B 10E; Bis(2,3,4,5,6-pentabromophenyl) ether; Bis(pentabromophenyl) ether; Bis(pentabromophenyl)ether; Bromkal 82-0DE; bromkal 82-ode; Bromkal 83-10DE; Caliban F/R-P 39P; Dbdpo; Decabrom; Decabromdiphenyl oxide; Decabromobiphenyl ether; Decabromobiphenyl oxide; Decabromodiphenyl ether; Decabromodiphenyl ether (dbdpe); Decabromodiphenyl ether solution; Decabromodiphenyl oxide; Decabromophenyl ether; Dpbpo; EB 10FP; EB 10WS; Ether, bis(pentabromophenyl); Ether, decabromodiphenyl; Fire Cut 83D; Flame Cut 110R; Flame Cut Br 100; FR 10 (ether); FR-pe; FR-pe(h); Nonnen DP 10; Nonnen DP 10(F); Pentabromodiphenyl ether; Pentabromophenyl ether; Planelon DB; Planelon DB 100; Planelon DB 101; Plasafety EB 10; Plasafety EBR 700; Saytex 102; Saytex 102E; Tardex 100; WLN: er be ce de ee for be ce de ee fe

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 16 18  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
  6 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2055

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC2=C1OC1=C(Cl)C=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O2/c13-7-3-1-5-9-11(7)16-12-8(14)4-2-6-10(12)15-9/h1-6H

> <INCHI_KEY>
InChIKey=JZDVJXBKJDADAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.466240077038908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.97448485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9-dichlorooxanthrene

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
4.208663718666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
253.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.233981253751868

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.091200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9-dichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2055

> <NAME>
1,9-Dichlorodibenzo-p-dioxin

> <CAS>
64560-13-0

> <SYNONYMS>
1,9-Dichlorodibenzo(b,e)(1,4)dioxin; 1,9-Dichlorodibenzo-P-dioxin; 4,6-DICHLORODIBENZODIOXIN; Dibenzo-p-dioxin, 1,9-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 17 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2067

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=CC=CC(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O2/c13-6-4-5-9-12(10(6)15)17-11-7(14)2-1-3-8(11)16-9/h1-5H

> <INCHI_KEY>
InChIKey=DQLRDBDQLSIOIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.764265562187223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.935512525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,9-trichlorooxanthrene

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
4.812708395

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
287.526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.241414932919945

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,9-trichlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2067

> <NAME>
1,2,9-Trichlorodibenzo-p-dioxin

> <CAS>
82291-32-5

> <SYNONYMS>
1,2,9-Trichlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,2,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 18 20  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2087

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=CC(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-3-8(16)10-9(4-5)17-11-6(14)1-2-7(15)12(11)18-10/h1-4H

> <INCHI_KEY>
InChIKey=QAUIRDIJIUMMEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.186860093799048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.8965402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,9-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
321.971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.422821509769411

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,9-tetrachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2087

> <NAME>
1,3,6,9-Tetrachlorodibenzo-p-dioxin

> <CAS>
71669-24-4

> <SYNONYMS>
1,3,6,9-tetrachloro dibenzo-p-dioxin; 1,3,6,9-TETRACHLORODIBENZO-P-DIOXIN; 1,3,6,9-Tetrachlorodibenzo-P-dioxin; Dibenzo-p-dioxin, 1,3,6,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2107

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(OC2=C1Cl)C=C(Cl)C(Cl)=C3Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)19-6-2-4(14)7(16)9(18)11(6)20-10/h1-2H

> <INCHI_KEY>
InChIKey=BQOHWGKNRKCEFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.73901597210199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6,7,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.35

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.44636932822518

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.31039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,6,7,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2107

> <NAME>
1,2,3,6,7,9-Hexachlorodibenzo-p-dioxin

> <CAS>
64461-98-9

> <SYNONYMS>
1,2,3,4,5,7-Hexachlorodibenzo-p-dioxin; 1,2,3,6,7,9-Hexachlorodibenzo-P-dioxin; 1,2,3,6,7,9-HEXACHLORODIBENZO-P-DIOXIN; 1,2,3,6,7,9-Hexachlorodibenzo-para-dioxin; 1,2,3,6,7,9-Hexachlorodibenzodioxin

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2114

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)9-11(7(3)17)20-12-8(18)4(14)2-6(16)10(12)19-9/h1-2H

> <INCHI_KEY>
InChIKey=URELDHWUZUWPIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.597858295798844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,6,8,9-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.56831275951589

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.31039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,6,8,9-hexachlorooxanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2114

> <NAME>
1,2,4,6,8,9-Hexachlorodibenzo-p-dioxin

> <CAS>
58802-09-8

> <SYNONYMS>
1,2,4,6,8,9-hexachloro Dibenzo-p-dioxin; 1,2,4,6,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,4,6,8,9-Hexachlorodibenzo-P-dioxin; 1,2,4,6,8,9-HEXACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,4,6,8,9-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 20 22  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2115

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl6O2/c13-3-1-4(14)10-5(2-3)19-11-8(17)6(15)7(16)9(18)12(11)20-10/h1-2H

> <INCHI_KEY>
InChIKey=IMALTUQZEIFHJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.731728137693025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
387.81859555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,6,8-hexachlorooxanthrene

> <ALOGPS_LOGP>
7.37

> <JCHEM_LOGP>
6.624842424000001

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MASS>
390.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.445799261988556

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
81.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorodibenzo-P-dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2115

> <NAME>
1,2,3,4,6,8-Hexachlorodibenzo-p-dioxin

> <CAS>
58200-67-2

> <SYNONYMS>
1,2,3,4,6,8-hexachloro dibenzo-p-dioxin; 1,2,3,4,6,8-Hexachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,6,8-Hexachlorodibenzo-P-dioxin; 1,2,3,4,6,8-HEXACHLORODIBENZO-P-DIOXIN; Dibenzo-p-dioxin, 1,2,3,4,6,8-hexachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 20 22  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2143

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2C(OC3=C(Br)C(Br)=C(Br)C(Br)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

> <INCHI_KEY>
InChIKey=RFUPGXOBNPMYIM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
42.488580803101556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
713.431103183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12HBr7O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,11,12,13-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
8.532515474333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
720.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.158879970340338

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
104.5864

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,11,12,13-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2143

> <NAME>
1,2,3,4,7,8,9-Heptabromodibenzofuran

> <CAS>
161880-51-9

> <SYNONYMS>
1,2,3,4,7,8,9-Heptabromodibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204422D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2150

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-2-6-5(3-4)7-8(14)9(15)10(16)11(17)12(7)18-6/h1-3H

> <INCHI_KEY>
InChIKey=ZCTNDJSCLPJCRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.671853527151185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.63

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.937134315862639

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.25080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2150

> <NAME>
1,2,3,4,8-Pentachlorodibenzofuran

> <CAS>
67517-48-0

> <SYNONYMS>
1,2,3,4,8-PENTACHLORODIBENZOFURAN; 8-Pentachloro-dibenzofuran; Dibenzofuran, 1,2,3,4,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2154

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2C(OC3=C(Br)C(Br)=C(Br)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H

> <INCHI_KEY>
InChIKey=VUAFSJIMHSEWBL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19268658615068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.520590568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
641.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11022846906746

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2154

> <NAME>
1,2,3,6,7,8-Hexabromodibenzofuran

> <CAS>
107555-94-2

> <SYNONYMS>
1,2,3,6,7,8-hexabromo-dibenzofuran

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 10141413212D          

 18 20  0  0  0  0            999 V2000
    0.4623    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    2.4551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    2.4551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    4.0243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.2289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    4.3674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2157

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C=C3)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H

> <INCHI_KEY>
InChIKey=NZUPQBVDIWCPBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
29.803408455574555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0039695179824975

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,10,11-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2157

> <NAME>
1,2,3,6,7-Pentachlorodibenzofuran

> <CAS>
57117-42-7

> <SYNONYMS>
1,2,3,6,7-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,6,7-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205072D          

 19 21  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2162

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2C(OC3=CC(Br)=C(Br)C(Br)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H

> <INCHI_KEY>
InChIKey=BWGBHHLGDVHQEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.075951685565315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.520590568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12,13-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.98

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
641.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.908380995304501

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,13-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2162

> <NAME>
1,2,3,7,8,9-Hexabromodibenzofuran

> <CAS>
161880-49-5

> <SYNONYMS>
1,2,3,7,8,9-HBDF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2165

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

> <INCHI_KEY>
InChIKey=SBMIVUVRFPGOEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.84162515380308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6909502960710063

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2165

> <NAME>
1,2,3,7,8-Pentachlorodibenzofuran

> <CAS>
57117-41-6

> <SYNONYMS>
1,2,3,7,8-PeCDF; 1,2,3,7,8-PENTACHLORODIBENZOFURAN (PCDF); 1,2,3,7,8-pentachlorodibenzofuran, 13-12C-labeled; 1,2,3,7,8-Pentachlorodibenzo[b,d]furan; PCDF 94

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2167

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-6-8(3-5)17-9-4-7(14)11(15)12(16)10(6)9/h1-4H

> <INCHI_KEY>
InChIKey=MDNZFYGATDCKRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.594297946965003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7285025459226993

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2167

> <NAME>
1,2,3,7-Tetrachlorodibenzofuran

> <CAS>
83704-22-7

> <SYNONYMS>
1,2,3,7-TETRACHLORODIBENZOFURAN; 7-Tetrachloro-dibenzofuran; Dibenzofuran, 1,2,3,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2170

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-2-1-3-7-9(5)10-8(17-7)4-6(14)11(15)12(10)16/h1-4H

> <INCHI_KEY>
InChIKey=GNQHLJHTOATTOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.129776321624753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714821537707117

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2170

> <NAME>
1,2,3,9-Tetrachlorodibenzofuran

> <CAS>
83704-23-8

> <SYNONYMS>
1,2,3,9-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,3,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2175

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5-9-10(17)6(14)3-8(16)12(9)18-11(5)7(15)2-4/h1-3H

> <INCHI_KEY>
InChIKey=JDTUAYPJSSXDNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.742845888862753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295615517077552

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2175

> <NAME>
1,2,4,6,8-Pentachlorodibenzofuran

> <CAS>
69698-57-3

> <SYNONYMS>
1,2,4,6,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 1,2,4,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204192D          

 12 11  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0229

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)CSP(=S)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

> <INCHI_KEY>
InChIKey=MCWXGJITAZMZEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.396664486908023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.999621147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12NO3PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.341660304

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
229.257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927138456091878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.504152717061468

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
55.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(methylcarbamoyl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0229

> <NAME>
Dimethoate

> <CAS>
60-51-5

> <SYNONYMS>
2-Dimethoxyphosphinothioylthio-N-methylacetamide; Cygon; Cygon 2-E; Cygon 400; Cygon 4E; Cygon insecticide; Daphene; De-fend; Demos-L40; Devigon; Dimate 267; Dimetate; Dimethoate 30 EC; Dimethoate solution; Dimethogen; Dimethoic acid; Dimethyl S-((methylcarbamoyl)methyl) phosphorodithioate; Dimethyl S-(N-(methylcarbamoyl)methyl) phosphorodithioate; Dimeton; Dimevur; Ferkethion; Fortion NM; Fosfamid; Fosfatox R; Fosfotox; Fosfotox R; Fosfotox R 35; Fostion MM; Lurgo; Maxima phlanzenschutz; O,O-dimethyl methylcarbamoylmethyl phosphorodithioate; O,O-dimethyl S-((methylcarbamoyl)methyl)phosphorodithioate; O,O-dimethyl S-(N-methylcarbamoylmethyl) dithiophosphate; O,O-dimethyl S-(N-methylcarbamoylmethyl) phosphorodithioate; O,O-dimethyl S-(N-methylcarbamylmethyl) thiothionophosphate; O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate; O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate; O,O-Dimethyl-S-(2-oxo-3-aza-butyl)-dithiophosphate; Perfecthion; Perfekthion; Phosphamid; Phosphamide; Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester; Racusan; Rebelate; Rogodan; Rogor; Rogor 20L; Rogor 40; Rogor l; Rogor p; Roxion; Roxion ua; S-methylcarbamoylmethyl O,O-dimethyl phosphorodithioate; Sevigor; Sinoratox; Sistemin; Solut; Systemic insecticide; Systemin; Systoate; Trimetion; Turbair

> <TYPES>
Organic Compound; Pesticide; Amine; Organophosphate; Amide; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 15  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2186

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-6-3-4-8-9(10(6)15)5-1-2-7(14)11(16)12(5)17-8/h1-4H

> <INCHI_KEY>
InChIKey=AUEWYHHKDYUYMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.420608020481442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9940196796171956

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2186

> <NAME>
1,2,6,7-Tetrachlorodibenzofuran

> <CAS>
83704-25-0

> <SYNONYMS>
1,2,6,7-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,2,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204432D          

 17 19  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 17  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2200

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=C(Cl)C(Cl)=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-6-9(3-5)17-12-10(6)7(14)4-8(15)11(12)16/h1-4H

> <INCHI_KEY>
InChIKey=UMKCVDZTSZNWRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62438795308326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0676166793863695

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2200

> <NAME>
1,3,4,7-Tetrachlorodibenzofuran

> <CAS>
70648-16-7

> <SYNONYMS>
1,3,4,7-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204112D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2201

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C(Cl)=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-2-9-6(3-5)10-7(14)4-8(15)11(16)12(10)17-9/h1-4H

> <INCHI_KEY>
InChIKey=XWKRJSMNDOXIHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.514388740411967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.023198880253716

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2201

> <NAME>
1,3,4,8-Tetrachlorodibenzofuran

> <CAS>
92341-04-3

> <SYNONYMS>
1,3,4,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,3,4,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204102D          

 18 20  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2203

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C(Cl)=C(Cl)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-6(14)9-5-3-7(15)10(16)11(17)12(5)18-8(9)2-4/h1-3H

> <INCHI_KEY>
InChIKey=FRLMQDUYUJIHCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.856136020828036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,10,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026991221553235

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2203

> <NAME>
2,3,4,7,9-Pentachlorodibenzofuran

> <CAS>
70648-21-4

> <SYNONYMS>
1,3,6,7,8-PENTACHLORODIBENZOFURAN; Dibenzofuran, 2,3,4,7,9-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2212

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-3-6-10-7(14)1-2-8(15)12(10)17-11(6)9(16)4-5/h1-4H

> <INCHI_KEY>
InChIKey=VHOBVPNETFRJED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.413850778279745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.335303943194016

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2212

> <NAME>
1,4,6,8-Tetrachlorodibenzofuran

> <CAS>
82911-58-8

> <SYNONYMS>
1,4,6,8-TETRACHLORODIBENZOFURAN; Dibenzofuran, 1,4,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2214

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=CC(Cl)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-4-10-7(5-6)11-8(14)2-3-9(15)12(11)16-10/h1-5H

> <INCHI_KEY>
InChIKey=PCQCYDNFBUADOK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.13411186530581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.040551383480601

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2214

> <NAME>
1,4,8-Trichlorodibenzofuran

> <CAS>
64560-14-1

> <SYNONYMS>
1,4,8-TRICHLORODIBENZOFURAN; Dibenzofuran, 1,4,8-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413522D          

 14 16  0  0  0  0            999 V2000
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2215

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2C(OC3=CC=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H

> <INCHI_KEY>
InChIKey=WRSMJZYBNIAAEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.422360894403738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.7552917733333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
202.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.967539449609792

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
56.0316

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2215

> <NAME>
1-Chlorodibenzofuran

> <CAS>
42934-53-2

> <SYNONYMS>
1-CHLORODIBENZOFURAN; Chlorodibenzofuran; Dibenzofuran, 1-chloro; Dibenzofurans, chlorinated

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 19 21  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2228

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2OC3=C(Br)C(Br)=C(Br)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H

> <INCHI_KEY>
InChIKey=GKJPDCOZDNSVRH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39297343669921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
635.520590568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Br6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
641.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311944463483218

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.96360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2228

> <NAME>
2,3,4,6,7,8-Hexabromodibenzofuran

> <CAS>
161880-50-8

> <SYNONYMS>
2,3,4,6,7,8-HBDF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 18 20  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2232

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl5O/c13-4-1-5-6-3-7(14)9(16)10(17)12(6)18-11(5)8(15)2-4/h1-3H

> <INCHI_KEY>
InChIKey=MKRFORPSRBMAIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97068945448779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
337.862653253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.171470478666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
340.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.263125127216573

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
75.2508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2232

> <NAME>
2,3,4,6,8-Pentachlorodibenzofuran

> <CAS>
67481-22-5

> <SYNONYMS>
Dibenzofuran, 2,3,4,6,8-pentachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 17 19  0  0  0  0            999 V2000
   -0.3924   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2239

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C3=CC(Cl)=C(Cl)C=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-7-2-1-5-6-3-8(14)9(15)4-10(6)17-12(5)11(7)16/h1-4H

> <INCHI_KEY>
InChIKey=MJCNKMDTLRSHNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.779444909099816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008108349500662

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,10,11-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2239

> <NAME>
2,3,6,7-Tetrachlorodibenzofuran

> <CAS>
57117-39-2

> <SYNONYMS>
Dibenzofuran, 2,3,6,7-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    0.9130   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2242

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C=C2C(OC3=CC(Br)=C(Br)C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

> <INCHI_KEY>
InChIKey=HCSRVQXNLHZQNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74519084527922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
479.699565338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Br4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,11,12-tetrabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.226257598333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
483.776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8121116891859788

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
81.718

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,11,12-tetrabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2242

> <NAME>
2,3,7,8-Tetrabromodibenzofuran

> <CAS>
67733-57-7

> <SYNONYMS>
2,3,7,8-TBDF

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08301402132D          

 18 20  0  0  0  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0020

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

> <INCHI_KEY>
InChIKey=BIWJNBZANLAXMG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60669044331871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.797771848

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6Cl8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.269994390333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MASS>
409.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.3794

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0020

> <NAME>
Chlordane

> <CAS>
57-74-9

> <SYNONYMS>
1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene; Alpha-chlordan; Alpha-chlordane; Aspon-chlordane; C orodane; C-chlordane; Chlor kill; Chlordan; Chlordane-technical; Chlorindan; Chlorodane; Chlorotox; Chlortox; Cis-chlordane; Cis-photochlordane; Clordan; Clordano; Compound k; Corodane; Cortilan-neu; Dichlorochlordene; Dow-klor; Dowchlor; Gold crest; Intox; Intox 8; Kilex lindane; Kypchlor; Liquid Chlordane; Octa-klor; Octach lorohexahydromethanoindene; Octachlor; Octachlordane; Octachloro-4, 7-methanohydroindane; Octachloro-4,7-methanohydroindane; Octachloro-4,7-methanotetrahydroindane; Octachlorodihydrodicyclopentadiene; Octachlorohexahydromethanoindene; Oindane; Oktaterr; Ortho-klor; Photochlordane; Shell sd-5532; Starchlor; Steraskin; Sydane; Syndane; Synklor; T-chlordane; Tat Chlor 4; Technical Chlordane; Termex; Termi-ded; Topichlor 20; Topiclor; Topiclor 20; Toxichlor; Trans-chlordan; Trans-chlordane; Unexan-koeder; Velsicol 1068

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

$$$$

  Mrv0541 02241204442D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2248

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2OC3=C(Cl)C=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-1-7-8-2-6(14)4-10(16)12(8)17-11(7)9(15)3-5/h1-4H

> <INCHI_KEY>
InChIKey=ZSPJEACWUWSAGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7402176822521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.309622369736674

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,10,12-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2248

> <NAME>
2,4,6,8-Tetrachlorodibenzofuran

> <CAS>
58802-19-0

> <SYNONYMS>
Dibenzofuran, 2,4,6,8-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204442D          

 16 18  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2250

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2OC3=C(Cl)C=C(Cl)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-11-8(3-6)9-4-7(14)5-10(15)12(9)16-11/h1-5H

> <INCHI_KEY>
InChIKey=WJURXKWTCOMRCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.443988574715917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.014184743692725

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2250

> <NAME>
2,4,8-Trichlorodibenzofuran

> <CAS>
54589-71-8

> <SYNONYMS>
2,4,8-TCDF

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 15 17  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2263

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C2OC3=CC=C(Br)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Br2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H

> <INCHI_KEY>
InChIKey=UFCZRCPQBWIXTR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.559297333151044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.878540108

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Br2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,12-dibromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.688752347666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
325.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7222602738538204

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
66.47240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-dibromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2263

> <NAME>
2,8-Dibromodibenzofuran

> <CAS>
10016-52-1

> <SYNONYMS>
2,8-Dibromodibenzo[b,d]furan

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Organobromide; Dibenzofuran; Bromide Compound; Pollutant; Brominated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204452D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2282

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC(Cl)=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H

> <INCHI_KEY>
InChIKey=OLTYAGNRSNFHLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.311802419907355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7956517147068065

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2282

> <NAME>
3,7-Dichlorodibenzofuran

> <CAS>
58802-21-4

> <SYNONYMS>
Dibenzofuran, 3,7-dichloro; Pcdf 19

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205382D          

 14 16  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2286

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7ClO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H

> <INCHI_KEY>
InChIKey=BBOZMMAURMEVAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.810035406254592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.018542553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7ClO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.7552917733333335

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
202.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74896655754971

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
56.03160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2286

> <NAME>
3-Chlorodibenzofuran

> <CAS>
25074-67-3

> <SYNONYMS>
2-Chlorodibenzofuran; 2-Monochlorodibenzofuran; 3-Chloro-dibenzofuran; 3-Monochlorodibenzofuran; Dibenzofuran, 2-chloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205082D          

 20 22  0  0  0  0            999 V2000
    3.9182   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 20  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2328

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C1=C2OC3=CC(Cl)=CC(Cl)=C3C2=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl3O/c1-16(2,3)11-5-8(17)4-10-14-12(19)6-9(18)7-13(14)20-15(10)11/h4-7H,1-3H3

> <INCHI_KEY>
InChIKey=NEMXOMXYPDWFFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.31042510564119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.003198159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13Cl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-tert-butyl-3,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
6.508437396666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
327.633

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7807131188343885

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
84.30709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-tert-butyl-3,5,12-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2328

> <NAME>
6-tert-Butyl-1,3,8-trichlorodibenzofuran

> <CAS>
125652-12-2

> <SYNONYMS>
1,3,8-Trichloro-6-(1,1-dimethylethyl)dibenzofuran; 6-t-Butyl-1,3,8-tricdf; 6-t-Butyl-1,3,8-trichlorodibenzofuran; 6-tert-Butyl-1,3,8-trichloro-dibenzofuran; 6-Tert-butyl-1,3,8-trichlorodibenzofuran

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 15 17  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2417

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC=CC(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl2O/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h1-6H

> <INCHI_KEY>
InChIKey=XRQNHPGZRFKBJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.894630701287983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
235.979570228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.3593364496666664

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
237.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7823431020287184

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
60.83640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,11-dichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2417

> <NAME>
1,7-Dichlorodibenzofuran

> <CAS>
94538-02-0

> <SYNONYMS>
Dibenzofuran, 1,7-dichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2425

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C2C(OC3=CC=C(Cl)C(Cl)=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-1-2-7-10(5-6)16-9-4-3-8(14)12(15)11(7)9/h1-5H

> <INCHI_KEY>
InChIKey=AFOVQGPNOZDUEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215000268553542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.743463430949777

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.64120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,11-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2425

> <NAME>
1,2,7-Trichlorodibenzofuran

> <CAS>
83704-37-4

> <SYNONYMS>
Dibenzofuran, 1,2,7-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205092D          

 16 18  0  0  0  0            999 V2000
    4.7674    0.0694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2429

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C2C(OC3=C(Cl)C=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-4-9(15)11-7-2-1-3-8(14)12(7)16-10(11)5-6/h1-5H

> <INCHI_KEY>
InChIKey=AGPTXRLVBIRYLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215479335005085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.064252572651349

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.6412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,10-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2429

> <NAME>
1,3,6-Trichlorodibenzofuran

> <CAS>
83704-39-6

> <SYNONYMS>
6-Trichloro-dibenzofuran; Dibenzofuran, 1,3,6-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 16 18  0  0  0  0            999 V2000
    3.6633   -1.1567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 16  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2434

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl3O/c13-6-2-1-3-9-10(6)11-7(14)4-5-8(15)12(11)16-9/h1-5H

> <INCHI_KEY>
InChIKey=NVYUPBVXKLTYHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.818332503993766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
269.940597903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.963381126

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
271.527

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.064187532664259

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
65.6412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,13-trichloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2434

> <NAME>
1,4,9-Trichlorodibenzofuran

> <CAS>
70648-13-4

> <SYNONYMS>
Dibenzofuran, 1,4,9-trichloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 17 19  0  0  0  0            999 V2000
    1.4229   -2.4457    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4560   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2442

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C2OC3=CC=CC(Cl)=C3C2=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-5-2-1-3-8-9(5)10-11(16)6(14)4-7(15)12(10)17-8/h1-4H

> <INCHI_KEY>
InChIKey=ZUYYTCCHKQGGOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.124791257019872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.901625578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,6,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
305.972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.023936653010905

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.446

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,13-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2442

> <NAME>
1,2,4,9-Tetrachlorodibenzofuran

> <CAS>
83704-24-9

> <SYNONYMS>
Dibenzofuran, 1,2,4,9-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

 14 16  0  0  0  0            999 V2000
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0246

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(C=CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <INCHI_KEY>
InChIKey=YNPNZTXNASCQKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.43034236512616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenanthrene

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
178.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.95840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenanthrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0246

> <NAME>
Phenanthrene

> <CAS>
85-01-8

> <SYNONYMS>
9,10-Dehydrophenanthrene; Phenanthracene; Phenanthrin; Phenantrin; Ravatite

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

$$$$

  Mrv0541 08251413522D          

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184100  1  0  0  0  0
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 92226  1  6  0  0  0
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100234  1  1  0  0  0
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M  END
> <DATABASE_ID>
T3D2462

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C\C([H])=C(\[H])C(=C)CC[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C)C[C@@]1([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O)CC[C@]2([H])C[C@]3([H])C[C@]([H])(O2)[C@@]([H])(CC[C@@]2([H])O[C@]([H])(CN)C[C@@]2([H])O)O3)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\[H])/C(/[H])=C(/[H])[C@@]([H])(O)C[C@]1([H])O[C@]([H])(C[C@@]([H])(O)[C@]([H])(O)C[C@@]2([H])O[C@@]([H])(C[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)CC[C@]([H])(O)C(\[H])=C(/[H])[C@]([H])(C)[C@@]([H])(O)C[C@]2(O)O[C@]([H])(C[C@@]([H])(O)CCCCCCC[C@@]34C[C@@]([H])(C)C[C@@](C)(O3)[C@@]([H])(C[C@@]([H])(C)CCCCC[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@]([H])(C[C@]([H])(O)[C@]([H])(O)C(\C)=C(/[H])[C@]([H])(O)C[C@@]([H])(C)[C@]([H])(O)C(O)=N\C([H])=C(/[H])C(O)=NCCCO)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)O4)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C129H223N3O53/c1-63(29-36-82(143)108(157)103(152)69(7)49-93-111(160)117(166)110(159)91(179-93)38-34-71(135)32-35-75-52-76-54-92(176-75)90(177-76)40-39-89-85(146)53-77(62-130)178-89)23-20-28-79(140)105(154)78(139)26-18-13-16-25-72(136)50-94-112(161)118(167)113(162)97(180-94)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)81(142)37-33-70(134)31-30-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)51-73(137)24-15-10-9-11-19-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)22-14-12-17-27-80(141)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-74(138)48-68(6)104(153)126(174)132-44-41-101(150)131-43-21-45-133/h13,16,18,20,23,25,30-31,34,38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,9-12,14-15,17,19,21-22,24,26-29,32-33,35-37,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b18-13+,23-20-,25-16-,31-30+,38-34-,44-41+,67-47+/t64-,65-,66-,68+,69+,70+,71-,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1

> <INCHI_KEY>
InChIKey=GZXBNJVQTZZERE-YUOBMYCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
56

> <JCHEM_ATOM_COUNT>
408

> <JCHEM_AVERAGE_POLARIZABILITY>
284.6028494517585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
44

> <JCHEM_EXACT_MASS>
2662.484679117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C129H223N3O53

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3S)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3-hydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid

> <JCHEM_LOGP>
-12.08764573742711

> <JCHEM_MASS>
2664.1392

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
6.439826237550447

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.30295954107712

> <JCHEM_PKA_STRONGEST_BASIC>
9.22706889447916

> <JCHEM_POLAR_SURFACE_AREA>
1012.9300000000006

> <JCHEM_REFRACTIVITY>
667.4279000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3S)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3-hydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2462

> <NAME>
Palytoxin

> <CAS>
77734-91-9

> <TYPES>
Organic Compound; Amine; Ether; Marine Toxin; Lachrymator; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08251413532D          

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M  END
> <DATABASE_ID>
T3D2463

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])/C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@@]2(C[C@]([H])(O)CO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1

> <INCHI_KEY>
InChIKey=VYVRIXWNTVOIRD-LRHBOZQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
123.17104099171223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
1110.57633057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H86O19

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4',19,48,59-tetrol

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.757961526333336

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
1111.3134

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.441243696762005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.867226674722946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523

> <JCHEM_POLAR_SURFACE_AREA>
241.3699999999999

> <JCHEM_REFRACTIVITY>
284.1614999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciguatoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2463

> <NAME>
Ciguatoxin 1

> <CAS>
11050-21-8

> <SYNONYMS>
Ciguatoxin; Ciguatoxin CTX 1; CTX; CTX 1; P-CTX 1; P-CTX-1; Pacific ciguatoxin 1; Pacific ciguatoxin-1

> <TYPES>
Organic Compound; Ether; Food Toxin; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08251413532D          

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 58112  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2464

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])[C@]1([H])O[C@@]2([H])[C@]([H])(CC=C1)O[C@]1([H])C[C@]3([H])O[C@]4([H])C=C[C@]5([H])O[C@]6([H])C[C@@]([H])(O)[C@]7(C)O[C@]8([H])C[C@]([H])(C)C[C@]9([H])O[C@@]%10([H])[C@]([H])(C[C@@]9([H])O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])C\C([H])=C([H])\C[C@@]5([H])O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]2([H])O)O[C@]1([H])[C@@]([H])(C)[C@]([H])(C)[C@]2(CCCO2)O[C@@]1([H])[C@@]([H])(O)[C@]%10([H])C)[C@]([H])(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6+,15-14+/t29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1

> <INCHI_KEY>
InChIKey=RWSYPPRKMNWNII-BICHWBIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
123.55396122103875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
1094.581415948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C60H86O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45S,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.466614291333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
1095.314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.488581365835767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.884098088117309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9539993342725523

> <JCHEM_POLAR_SURFACE_AREA>
221.1399999999999

> <JCHEM_REFRACTIVITY>
283.3675999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45S,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E,3S)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.0³,²⁷.0⁶,²⁵.0⁸,²².0¹⁰,²⁰.0¹²,¹⁸.0³⁴,⁵⁸.0³⁶,⁵⁶.0³⁸,⁵².0⁴⁰,⁵⁰.0⁴²,⁴⁷]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2464

> <NAME>
Ciguatoxin 2

> <CAS>
142185-85-1

> <SYNONYMS>
52-Epiciguatoxin 3; Ciguatoxin 3; Ciguatoxin CTX 2; Ciguatoxin-2; CTX 2

> <TYPES>
Organic Compound; Ether; Food Toxin; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09101416102D          

 34 36  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 19 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  2  0  0  0  0
 23  8  2  0  0  0  0
 23 17  1  0  0  0  0
 24 11  2  0  0  0  0
 24 15  1  0  0  0  0
 13 25  1  1  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 17  2  0  0  0  0
 27 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 14  2  0  0  0  0
 30 14  1  0  0  0  0
 31 18  2  0  0  0  0
 32 19  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2486

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)NC(=N)N=C2N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42861602919311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
454.171315854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.3909170847373495

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
454.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.109456524060452

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2475722677870023

> <JCHEM_PKA_STRONGEST_BASIC>
7.883804361400868

> <JCHEM_POLAR_SURFACE_AREA>
205.91999999999996

> <JCHEM_REFRACTIVITY>
137.57400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mtx - methotrexate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2486

> <NAME>
Methotrexate

> <CAS>
59-05-2

> <SYNONYMS>
4-amino-10-methylfolic acid; 4-amino-N(10)-Methylpteroylglutamic acid; Abitrexate; Alltrex; Amethopterin; Amethopterine; Artrait; Atrexel; Bendatrexat; Carditrex; Dermotrex; Ebetrex; Emtexate; HDMTX; L-Amethopterin; Ledertrexate; Maxtrex; Meisusheng; Methopterin; Methotextrate; Methotrexat; Méthotrexate; Methotrexatum; Methotrexic acid; Methylaminopterin; Methylaminopterinum; Metotrexato; Mexate; MTX; N-Bismethylpteroylglutamic acid; N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid; Otrexup; Rheumatrex; Trexall; Trexan; Zexate

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Antineoplastic Agent; Folic Acid Antagonist; Abortifacient Agent; Abortifacient Agent, Nonsteroidal; Antimetabolite; Antimetabolite, Antineoplastic; Antirheumatic Agent; Dermatologic Agent; Enzyme Inhibitor; Immunosuppressive Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205292D          

 31 31  0  0  0  0            999 V2000
   -3.0867    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    4.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    4.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172    5.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    4.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9469    4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    5.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3198    5.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901    6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147    6.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    4.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    5.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    4.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    3.4658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667    2.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2489

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCCCCNCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)

> <INCHI_KEY>
InChIKey=VRQNABCCOFCGJL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22065872182429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
435.320940203

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H41N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[4-({3-[(3-aminopropyl)amino]propyl}amino)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)butanamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.9445781959812416

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
435.6033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.048949821242427

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28915635505211

> <JCHEM_PKA_STRONGEST_BASIC>
10.918867422474063

> <JCHEM_POLAR_SURFACE_AREA>
128.51000000000002

> <JCHEM_REFRACTIVITY>
125.12719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
philanthotoxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2489

> <NAME>
Philanthotoxin

> <CAS>
77108-00-0

> <SYNONYMS>
Delta-philanthotoxin; Delta-PTX; Philanthotoxin 433

> <TYPES>
Organic Compound; Amine; Amide; Insect Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 18 19  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -4.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2529

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/b14-10+

> <INCHI_KEY>
InChIKey=OKTQTXDNHCOLHT-GXDHUFHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72667700913309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
251.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-6-(2-methylhexylidene)-octahydroindolizin-8-ol

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.2589826916666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
251.4076

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.358953787936763

> <JCHEM_PKA_STRONGEST_BASIC>
10.151671800283514

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
78.1392

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-6-(2-methylhexylidene)-hexahydroindolizin-8-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2529

> <NAME>
Pumiliotoxin

> <CAS>
73376-35-9

> <SYNONYMS>
Pumilitoxin 251d

> <TYPES>
Organic Compound; Amine; Frog/Toad Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051417122D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0249

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/CHBr2Cl/c2-1(3)4/h1H

> <INCHI_KEY>
InChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.67724191523788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
205.813353033

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CHBr2Cl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dibromo(chloro)methane

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.1260461803333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
208.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.984299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromochloromethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0249

> <NAME>
Dibromochloromethane

> <CAS>
124-48-1

> <SYNONYMS>
Chlorodibromomethane; dibromo(chloro)methane; Dibromo-chloro-methane

> <TYPES>
Organic Compound; Organochloride; Indicator and Reagent; Organobromide; Bromide Compound; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205102D          

 20 20  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2550

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC=CC(C=O)=CCC1C(=C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7-

> <INCHI_KEY>
InChIKey=BEKQPDFPPJFVJP-IOHUWZPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.59211482265967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
276.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.190087048333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
276.3707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.808192749833362

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
81.2721

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2550

> <NAME>
Onchidal

> <CAS>
67656-42-2

> <SYNONYMS>
(1E,3E)-5-(2,2-Dimethyl-6-methylenecyclohexyl)-3-formylpenta-1,3-dien-1-yl acetate; (2E)-2-[(E)-2-(acetyloxy)ethenyl]-4-(2,2-dimethyl-6-methylenecyclohexyl)-2-Butenal

> <TYPES>
Organic Compound; Aldehyde; Ester; Marine Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09051414472D          

 27 30  0  0  0  0            999 V2000
   -4.7975    5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6312    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9326    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8155    3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183    4.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    3.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    4.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3011    3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    5.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    4.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311    3.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    3.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    2.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166    3.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    2.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    5.1677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2555

> <DATABASE_NAME>
t3db

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
InChIKey=URKOMYMAXPYINW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73114234536344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.166747749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8079425159999998

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
383.507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227695042844

> <JCHEM_PKA_STRONGEST_BASIC>
7.064644323860867

> <JCHEM_POLAR_SURFACE_AREA>
48.3

> <JCHEM_REFRACTIVITY>
114.08539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quetiapine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2555

> <NAME>
Quetiapine

> <CAS>
111974-69-7

> <SYNONYMS>
2-[2-(4-Dibenzo[b,F][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol; Quetiapina; Quetiapine fumarate; Quetiapine hemifumarate; Quetiapinum; Seroquel; Seroquel XR

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Antipsychotic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416072D          

 28 29  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24  6  1  0  0  0  0
 24 11  1  0  0  0  0
 25  8  1  4  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2556

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=NCC1CCCCN1)C1=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)

> <INCHI_KEY>
InChIKey=DJBNUMBKLMJRSA-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06407674605485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.137811746

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20F6N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
1.5813068039179194

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
414.3427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.557825783017847

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.060187681926545

> <JCHEM_PKA_STRONGEST_BASIC>
9.868067848728696

> <JCHEM_POLAR_SURFACE_AREA>
63.08000000000001

> <JCHEM_REFRACTIVITY>
88.91800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flecainide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2556

> <NAME>
Flecainide

> <CAS>
54143-55-4

> <SYNONYMS>
(+-)-Flecainide; Almarytm; Apocard; CCRIS 313; Flecaine; Flecainida; Flecainidum; N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide; Tambocor

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Drug; Anti-Arrhythmia Agent; Metabolite; Synthetic Compound; Voltage-Gated Sodium Channel Blocker

$$$$

  Mrv0541 09101416102D          

 38 41  0  0  1  0            999 V2000
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -3.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    3.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
  9 21  1  6  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 22 18  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  2  0  0  0  0
 25  1  1  0  0  0  0
 25 18  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 11 27  1  4  0  0  0
 28 12  2  0  0  0  0
 29 13  2  0  0  0  0
 30 14  2  0  0  0  0
 31 16  2  0  0  0  0
 32 16  1  0  0  0  0
 33  2  1  0  0  0  0
 33 24  1  0  0  0  0
 34  3  1  0  0  0  0
 34 15  1  0  0  0  0
 35  5  1  0  0  0  0
 35 17  1  0  0  0  0
 36  4  1  0  0  0  0
 36 18  1  0  0  0  0
  9 37  1  1  0  0  0
 15 38  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2568

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

> <INCHI_KEY>
InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
52.24015131745762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
554.04605704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N8O7S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-2.117470135837924

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
554.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6500859117303452

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9769543968569137

> <JCHEM_PKA_STRONGEST_BASIC>
6.746473108482303

> <JCHEM_POLAR_SURFACE_AREA>
209.43999999999994

> <JCHEM_REFRACTIVITY>
141.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rocephin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2568

> <NAME>
Ceftriaxone

> <CAS>
73384-59-5

> <SYNONYMS>
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Acantex; Biotrakson; Cefatriaxone; Ceftriaxona; Ceftriaxonum; Ceftriazone; Rocephin; Rocephine

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Cephalosporin; Anti-Bacterial Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415082D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2570

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(N=NC(=N)N1)C1=C(Cl)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)

> <INCHI_KEY>
InChIKey=PYZRQGJRPPTADH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.042931815413045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
255.007850663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,3-dichlorophenyl)-3-imino-3,4-dihydro-1,2,4-triazin-5-amine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.4349438727162909

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
256.091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208010607531685

> <JCHEM_PKA_STRONGEST_BASIC>
8.529549504593641

> <JCHEM_POLAR_SURFACE_AREA>
86.62

> <JCHEM_REFRACTIVITY>
83.14529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lamotrigine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2570

> <NAME>
Lamotrigine

> <CAS>
84057-84-1

> <SYNONYMS>
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine; Convulsan; Crisomet; Dafex; Daksol; Danoptin; Dezepil; Elmendos; Epilepax; Epimil; Epiral; Epitec; Epitrigine; GW 273293; Labileno; Lambipol; Lamect; Lameptil; Lameptil S; Lametec; Lamez; Lamictal; Lamictal CD; Lamictal XR; Lamictin; Lamotrigina; Lamotriginum; Lamotrix; Larig; Medotrigin; Mogine; Trimolep; Trogine; Xebarin

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Food Toxin; Anticonvulsant; Antimanic Agent; Analgesic; Antidepressant; Calcium Channel Blocker; Excitatory Amino Acid Antagonist; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09061400242D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2663

> <DATABASE_NAME>
t3db

> <SMILES>
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=ACSIXWWBWUQEHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.904782977912248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.886016298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4Cl2O6P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[dichloro(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.06669455533333335

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
244.892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.3807016226800877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6193091569714033

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
38.21359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clodronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2663

> <NAME>
Clodronate

> <CAS>
10596-23-3

> <SYNONYMS>
(Dichloro-phosphono-methyl)-phosphonic acid; (Dichloromethylene)bisphosphonic acid; (Dichloromethylene)diphosphonic acid; Acide Clodronique; Acido Clodronico; Acidum Clodronicum; Bonefos; Clasteon; Clodronic acid; Clodronsaeure; Clodronsäure; Dichloromethanediphosphonic acid; Dichloromethylene-1,1-bisphosphonic acid; Dichloromethylene-1,1-diphosphonic acid; Dichloromethylidene diphosphonate; Lodronat; Loron; Lytos; Ostac; Sindronat

> <TYPES>
Organic Compound; Organochloride; Drug; Antineoplastic Agent; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Osteoporosis Prophylactic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414542D          

 13 12  0  0  0  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2665

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.932910995092005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
235.001074735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H11NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.536482727267307

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
235.0695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4320105727980836

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6686214006842395

> <JCHEM_PKA_STRONGEST_BASIC>
9.855403863984701

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
42.61879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pamidronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2665

> <NAME>
Pamidronate

> <CAS>
40391-99-9

> <SYNONYMS>
Acide pamidronique; Acido pamidronico; Acidum pamidronicum; Aminomux; Aredia; Pamidronate Disodium; Pamidronic acid; Pamimed; Ribodroat

> <TYPES>
Organic Compound; Amine; Drug; Antineoplastic Agent; Anti-Inflammatory Agent; Bisphosphonate; Bone Density Conservation Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09061400232D          

 19 18  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2667

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

> <INCHI_KEY>
InChIKey=MPBVHIBUJCELCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.918427272211748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
319.094975119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H23NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl}phosphonic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-2.4814348803220447

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
319.2289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.424404471832097

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.660822293952346

> <JCHEM_PKA_STRONGEST_BASIC>
9.934858102751113

> <JCHEM_POLAR_SURFACE_AREA>
138.53

> <JCHEM_REFRACTIVITY>
71.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibandronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2667

> <NAME>
Ibandronate

> <CAS>
114084-78-5

> <SYNONYMS>
ADRONiL; Bondronat; Boniva; Bonviva; Ibandronate sodium monohydrate; Ibandronic acid; R484

> <TYPES>
Organic Compound; Amine; Drug; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415532D          

 17 17  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2668

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC1=CN=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.448667910512345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
283.001074735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.323865664200742

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
283.1123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4431961069705728

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6802531022191398

> <JCHEM_PKA_STRONGEST_BASIC>
4.912099290314398

> <JCHEM_POLAR_SURFACE_AREA>
148.18

> <JCHEM_REFRACTIVITY>
57.1247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risedronate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2668

> <NAME>
Risedronate

> <CAS>
105462-24-6

> <SYNONYMS>
Acide risédroniqe; Acido risedronico; Acidum risedronicum; Actonel; Atelvia; Benet; NE-58095; Ridron; Risedronic acid; Risedronsäure

> <TYPES>
Organic Compound; Drug; Calcium Channel Blocker; Antihypocalcemic Agent; Bisphosphonate; Bone Density Conservation Agent; Antiresorptive; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08301402432D          

 77 85  0  0  1  0            999 V2000
   -7.6732    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    5.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946    5.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   10.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1375    8.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   13.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   14.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   11.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   13.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   12.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   15.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   11.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   11.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3849    7.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    9.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    3.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    4.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8981    2.8199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9736    3.0204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1023    6.5271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0072    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    2.3599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7858   10.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8549    7.9345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3679   12.7874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0230    9.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4358   10.0220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5161    2.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3285    9.0296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8726    3.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0247   16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897    6.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9082    2.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0428    8.6167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2072   11.6309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2546    4.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6220    3.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1987   10.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0423    7.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1791    3.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   16.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   16.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    9.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300    7.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    8.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   12.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322    3.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    4.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   10.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    7.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   10.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   13.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498   14.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1230    3.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    3.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    5.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    9.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249    8.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   13.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   10.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   10.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336    1.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849    8.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    4.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5723    7.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    9.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 26  1  1  6  0  0  0
 26 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  2  1  1  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28  3  1  1  0  0  0
 28 19  1  0  0  0  0
 29  4  2  0  0  0  0
 29 23  1  0  0  0  0
 30  5  1  6  0  0  0
 30 17  1  0  0  0  0
 31  6  1  1  0  0  0
 31 20  1  0  0  0  0
 32  7  1  1  0  0  0
 32 19  1  0  0  0  0
 33 11  1  6  0  0  0
 33 12  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 35 34  1  0  0  0  0
 36 18  1  0  0  0  0
 37 21  1  0  0  0  0
 38 24  1  0  0  0  0
 39 13  1  0  0  0  0
 40 28  1  0  0  0  0
 40 29  1  1  0  0  0
 41 36  1  0  0  0  0
 41 38  1  0  0  0  0
 37 42  1  1  0  0  0
 43 14  1  0  0  0  0
 43 15  1  0  0  0  0
 44 22  1  0  0  0  0
 44 23  1  1  0  0  0
 45 24  1  0  0  0  0
 45 30  1  0  0  0  0
 46 16  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 47 42  1  6  0  0  0
 48 25  1  0  0  0  0
 48 45  1  0  0  0  0
 49 39  2  0  0  0  0
 50 39  1  0  0  0  0
 42 51  1  1  0  0  0
 47 52  1  1  0  0  0
 53 34  1  0  0  0  0
 53 37  1  0  0  0  0
 54 33  1  0  0  0  0
 54 43  1  0  0  0  0
 55 36  1  0  0  0  0
 55 44  1  0  0  0  0
 56 38  1  0  0  0  0
 56 44  1  0  0  0  0
 57 35  1  0  0  0  0
 57 46  1  0  0  0  0
 58 41  1  0  0  0  0
 45 58  1  1  0  0  0
 59 40  1  0  0  0  0
 59 47  1  0  0  0  0
 43 60  1  1  0  0  0
 46 60  1  6  0  0  0
 61  8  1  0  0  0  0
 62 11  1  0  0  0  0
 26 63  1  6  0  0  0
 27 64  1  6  0  0  0
 28 65  1  6  0  0  0
 30 66  1  6  0  0  0
 31 67  1  6  0  0  0
 32 68  1  6  0  0  0
 33 69  1  1  0  0  0
 34 70  1  1  0  0  0
 35 71  1  1  0  0  0
 36 72  1  1  0  0  0
 37 73  1  6  0  0  0
 38 74  1  6  0  0  0
 40 75  1  1  0  0  0
 41 76  1  6  0  0  0
 42 77  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2672

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCC(O)=O)=C(\[H])[C@]1([H])CC=C[C@]2(CC[C@]3(O2)O[C@@]2([H])C[C@@]([H])(O[C@@]2([H])C[C@]3([H])C)[C@]([H])(O)[C@]2(O)O[C@]([H])(C(=C)C[C@]34C[C@]([H])(C)C[C@]([H])(O3)[C@]3([H])O[C@@]5(C[C@]3([H])O4)NC[C@@]([H])(C)C[C@@]5([H])C)[C@@]([H])(C)C[C@@]2([H])C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36+,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1

> <INCHI_KEY>
InChIKey=AHFHSIVCLPAESC-SJVADWSCSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.4301035082693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
841.497626741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H71NO12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl]methyl]-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.95290922498978

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
842.0661

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.868226798339464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.954751183364858

> <JCHEM_PKA_STRONGEST_BASIC>
9.319417479833346

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
221.80610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl]methyl]-6-methyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2672

> <NAME>
Azaspiracid

> <CAS>
214899-21-5

> <SYNONYMS>
Azaspiracid-1

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Synthetic Compound

$$$$

  Mrv0541 11051418262D          

 24 26  0  0  1  0            999 V2000
    2.0883   -2.0559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -4.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692    0.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8498    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2675

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=TYZROVQLWOKYKF-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06220948317764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6366636523333332

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
337.3461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.453722188544482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1700044124593254

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
84.47480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linezolid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2675

> <NAME>
Linezolid

> <CAS>
165800-03-3

> <SYNONYMS>
Antizolid; Linezolide; Linezolidum; Linosept; Linozid; Lizbid; Lizemox; Lizolid; N-(((S)-3-(3-Fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl)methyl)acetamide; Xolid; Zenix; Zizolid; Zodlin; Zolinid; Zyvox; Zyvoxam; Zyvoxid

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Amide; Ester; Drug; Anti-Infective Agent; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414582D          

 23 24  0  0  0  0            999 V2000
    1.5099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2676

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

> <INCHI_KEY>
InChIKey=USSIQXCVUWKGNF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99238759824045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
309.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-4,4-diphenylheptan-3-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.007171635333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
309.4452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.780818634444923

> <JCHEM_PKA_STRONGEST_BASIC>
9.117210098088941

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
97.26889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methadone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2676

> <NAME>
Methadone

> <CAS>
76-99-3

> <SYNONYMS>
(+-)-Methadone; (+/-)-Methadone; (+/-)-Methadone hydrochloride; (±)-methadone; 6-Dimethylamino-4,4-diphenyl-3-heptanone; Adolan; Depridol; DISKETS; Dl-Methadone; DL-Methadone hydrochloride; Dolophine; Heptadon; Heptanon; Ketalgin; Mephenon; Methadon; Methadone HCL; Methadone hydrochloride; Methadonum; METHADOSE; Phenadone hydrochloride; Physeptone; Polamidon

> <TYPES>
Organic Compound; Amine; Drug; Analgesic; Analgesic, Opioid; Narcotic; Antitussive Agent; Opiate Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414482D          

 30 33  0  0  0  0            999 V2000
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21  5  2  0  0  0  0
 22  9  1  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  2  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2677

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(CC1)C=CC(OCCCCN1CCN(CC1)C1=CC=CC(Cl)=C1Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

> <INCHI_KEY>
InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.031195961275024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.148032537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-3,4-dihydroquinolin-2-ol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
3.458001336593497

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
448.385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.253741148454438

> <JCHEM_PKA_STRONGEST_BASIC>
7.4694606654341635

> <JCHEM_POLAR_SURFACE_AREA>
48.3

> <JCHEM_REFRACTIVITY>
125.09149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
discmelt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2677

> <NAME>
Aripiprazole

> <CAS>
129722-12-9

> <SYNONYMS>
Abilify; Abilitat; Aripiprazol; Aripiprazolum; OPC 31

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Food Toxin; Antipsychotic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051413522D          

 33 35  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 22 15  1  0  0  0  0
 23 11  2  0  0  0  0
 23 14  1  0  0  0  0
 12 24  1  1  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  2  0  0  0  0
 26 19  1  0  0  0  0
 27 13  2  0  0  0  0
 28 13  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 12 33  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2698

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=OVBPIULPVIDEAO-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.34199102370458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
441.139681375

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.5605092288247613

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
441.3975

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.177247917644367

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.395133851627832

> <JCHEM_PKA_STRONGEST_BASIC>
2.397444124739652

> <JCHEM_POLAR_SURFACE_AREA>
209.97999999999996

> <JCHEM_REFRACTIVITY>
122.02569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acid, folic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2698

> <NAME>
Folic acid

> <CAS>
59-30-3

> <SYNONYMS>
Acfol; Acifolic; Cytofol; Dosfolat B activ; Fefol; Folacid; Folacin; Folate; Folbal; Folcidin; Foldine; Folettes; Foliamin; Folicet; Folipac; Folsaeure; Folsan; Folsaure; Folsav; Folvite; Incafolic; Liver Lactobacillus casei factor; Millafol; N-(4-{[(2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-Pteroyl-L-glutamic acid; N-[(4-{[(2-Amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid; N-[4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid; PGA; PteGlu; Pteroyl-L-glutamate; Pteroyl-L-glutamic acid; Pteroyl-L-monoglutamate; Pteroyl-L-monoglutamic acid; Pteroylglutamate; Pteroylglutamic acid; Pteroylmonoglutamic acid; Vitamin B9; Vitamin Bc; Vitamin Be; Vitamin M

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Hematinic; Vitamin B Complex; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Fungal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09051414502D          

 21 23  0  0  0  0            999 V2000
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.5974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2707

> <DATABASE_NAME>
t3db

> <SMILES>
OC1N=C(C2=CC=CC=C2Cl)C2=C(C=CC(Cl)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)

> <INCHI_KEY>
InChIKey=DIWRORZWFLOCLC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.25348312530567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.011932988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepine-2,3-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.254782158333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
321.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.978805606255964

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0215925981819396

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0962899556845374

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
83.4543

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bonton

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2707

> <NAME>
Lorazepam

> <CAS>
846-49-1

> <SYNONYMS>
(+/-)-Lorazepam; (±)-Lorazepam; Almazine; Anxiedin; Ativan; Idalprem; Lorabenz; Lorsilan; Methyllorazepam; N-Methyllorazepam; O-Chlorooxazepam; O-Chloroxazepam; Somagerol; Temesta; Wypax

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Antiemetic; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414522D          

 10  9  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2717

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)OC(F)(F)C(F)Cl

> <INCHI_IDENTIFIER>
InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H

> <INCHI_KEY>
InChIKey=JPGQOUSTVILISH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.580153676247685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.971433418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2ClF5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.7992093016666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
184.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.979172640295099

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.065399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2717

> <NAME>
Enflurane

> <CAS>
13838-16-9

> <SYNONYMS>
2-chloro-1,1,2-trifluoroethyl difluoromethyl ether; Alyrane; Anesthetic 347; Anesthetic Compound No. 347; Compound 347; Efrane; Endurane; Enfluran; Enflurano; Enfluranum; Ethrane; Methylflurether; Ohio 347

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 25 27  0  0  1  0            999 V2000
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 18 19  1  1  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 19 23  1  1  0  0  0
 18 24  1  6  0  0  0
 19 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2720

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](OC1=CC=CC=C1OCC)(C1=CC=CC=C1)[C@]1([H])CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34254923086511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.27581463

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
313.3908

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.910514199220149

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.4849

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reboxetine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2720

> <NAME>
Reboxetine

> <CAS>
98769-81-4

> <SYNONYMS>
(S; Davedax; Edronax; Esreboxetine; Norebox; Prolift; Reboxetine mesylate; S)-Reboxetine; Solvex; Vestra

> <TYPES>
Organic Compound; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Antidepressant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204202D          

 16 16  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
T3D0264

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=RLBIQVVOMOPOHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.737206638210584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
263.001729637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10NO5PS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6015905676666673

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
263.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
73.51

> <JCHEM_REFRACTIVITY>
63.19200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0264

> <NAME>
Methyl parathion

> <CAS>
298-00-0

> <SYNONYMS>
A-gro; Azofos; Azophos; Bladan m; Bladan-m; Cekumethion; DALF; Dalif; Demethylfenitrothion; Devithion; Dimethyl 4-nitrophenyl phosphorothionate; Dimethyl o-p-nitrophenyl thioph osphate; Dimethyl o-p-nitrophenyl thiophosphate; Dimethyl p-nitrophenyl monothiophosphate; Dimethyl p-nitrophenyl phosphorothionate; Dimethyl p-nitrophenyl thionophosphate; Dimethyl p-nitrophenyl thiophosphate; Dimethyl parathion; Dimethyl-p-nitrophenyl thionphosphate; Drexel methyl parathion 4E; Folid ol-m; Folidol 600; Folidol m; Folidol M 50; Folidol M-40; folidol-80; Folidol-m; Fosferno M 50; Fulkil; Kilex parathion; Liquid; M-parathion; Me-parathion; Mepaton; Meptox; Metacid 50; Metacide; Metafos; Metafos (pesticide); Metaphor; Metaphos; Methyl 1605; Methyl fosferno; Methyl niran; Methyl-bladan; Methyl-E 605; Methylparathion; Methylparathione; Methylthiophos; Metron; Nitrox; Nitrox 80; O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate; O,O-Dimethyl O-(4-nitrophenyl) thiophosphate; O,O-dimethyl o-(p-nitrophenyl) phosphorothioate; O,O-dimethyl o-(p-nitrophenyl) thionophosphate; O,O-dimethyl O-(p-nitrophenyl) thiophosphate; O,O-Dimethyl O-4-nitrophenyl phosphorothioate; O,O-dimethyl O-p-nitrophenyl phosphorothioate; O,o-dimethyl o-p-nitrophenyl thiophosphate; O,O-Dimethyl-O-(4-nitrophenyl) phosphorothioate; Oleovofotox; OOo-dim ethyl o-p-nitrophenyl thiophosphate; P-nitrophenyldimethylthionophosphate; Parapest M-50; Parataf; Parathion methyl; Parathion-methyl; Parathion-methyl solution; Paratox; Paratuf; Parton-m; Partron m; Pencap m; Penncap m; Penncap MLS; Penncap-m; Phosphorothioic acid O,O-dimethyl O-(4-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl O-(P-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl-O-P-nitrophenyl ester; Quinophos; Sinafid M-48; Tekwaisa; Thiophenit; Thylpar M-50; Vofatox; Wofatox; Wofatox 50 EC; Wofatox 80; Wofotox; Yphos

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organophosphate; Ester; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

 26 29  0  0  0  0            999 V2000
   -0.2175    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393   -0.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8393    0.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0015    0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2390    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -1.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  6  0  0  0
 23 21  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 20 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2724

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

> <INCHI_KEY>
InChIKey=GIJXKZJWITVLHI-PMOLBWCYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54438641024233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.185400473333332

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
307.4293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.543271456614093

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
94.2404

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzatropina

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2724

> <NAME>
Benzatropine

> <CAS>
86-13-5

> <SYNONYMS>
3-alpha-(diphenylmethoxy)tropane; 3alpha-(Diphenylmethoxy)-1alphah,5alphah-tropane; 3alpha-(Diphenylmethoxy)tropane; 3alpha-Benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane; 3endo-benzhydryloxytropane; 3α-(diphenylmethoxy)-1αH,5αH-tropane; 3α-(diphenylmethoxy)tropane; 3α-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane; Apo-Benztropine; Benzatropina; Benzatropine mesilate; Benzatropinum; Benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether; Benztropine; Benztropinum; Cogentin; Cogentinol; PMS Benztropine; Tropine Benzohydryl Ether

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antiparkinson Agent; Antidyskinetic; Dopamine Uptake Inhibitor; Parasympatholytic; Muscarinic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414382D          

 25 28  0  0  0  0            999 V2000
    4.7163    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5268    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    2.0678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  2  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2729

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

> <INCHI_KEY>
InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.22195913699326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.108026261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.8394516706666675

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
344.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.62392164146992

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
103.76449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clotrimazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2729

> <NAME>
Clotrimazole

> <CAS>
23593-75-1

> <SYNONYMS>
(Chlorotrityl)imidazole; 1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole; 1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole; 1-(O-Chloro-alpha,alpha-diphenylbenzyl)imidazole; 1-(o-Chloro-α,α-diphenylbenzyl)imidazole; 1-(O-Chlorotrityl)imidazole; 1-(α-(2-Chlorophenyl)benzhydryl)imidazole; Canesten; Canesten 1-Day Cream Combi-Pak; Canesten 1-Day Therapy; Canesten 3-Day Therapy; Canesten 6-Day Therapy; Canesten Combi-Pak 1-Day Therapy; Canesten Combi-Pak 3-Day Therapy; Canesten Cream; Canesten Solution; Canestine; Canifug; Chlotrimazole; Clotrimaderm; Clotrimaderm Cream; Clotrimazol; Clotrimazolum; Desamix F; Empecid; Fem Care; FemCare; Fungicip; Gyne lotrimin; Gyne-lotrimin; Gyne-Lotrimin 3; Gyne-Lotrimin 3 Combination Pack; Gyne-Lotrimin Combination Pack; Gyne-Lotrimin3; Gyne-Lotrimin3 Combination Pack; Gynix; Lopac-C-6019; Lotrimax; Lotrimin; Lotrimin AF; Lotrimin AF Cream; Lotrimin AF Jock-Itch Cream; Lotrimin AF Lotion; Lotrimin AF Solution; Lotrimin Cream; Lotrimin Lotion; Lotrimin Solution; Lotrisone; Mono-baycuten; Monobaycuten; Mycelax; Mycelex; Mycelex 7; Mycelex Cream; Mycelex G; Mycelex OTC; Mycelex Solution; Mycelex Troches; Mycelex Twin Pack; Mycelex-7; Mycelex-7 Combination Pack; Mycelex-G; Mycelex: MycosporinRimazole; Myclo Cream; Myclo Solution; Myclo Spray Solution; Myclo-Derm; Myclo-Gyne; Mycosporin; Mykosporin; Neo-Zol Cream; Otomax; Pedisafe; Prestwick_120; Rimazole; Tibatin; Trimysten; Trivagizole 3; Veltrim

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Infective Agent, Local; Food Toxin; Antifungal Agent; Growth Inhibitor; Metabolite; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$

  Mrv0541 09051414542D          

 19 20  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -2.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2731

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)CCC1=C2CC(O)=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

> <INCHI_KEY>
InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.324889064606424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dipropylamino)ethyl]-3H-indol-2-ol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
1.0569083168681814

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
260.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.990561306011142

> <JCHEM_PKA_STRONGEST_BASIC>
10.276016087793884

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
82.1829

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
requip

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2731

> <NAME>
Ropinirole

> <CAS>
91374-21-9

> <SYNONYMS>
Adartrel; ReQuip; ReQuip CR; ReQuip XL; Ronirol; Ropinirol; Ropinirolum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Central Nervous System Agent; Antiparkinson Agent; Antidyskinetic; Dopamine Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

115120  0  0  1  0            999 V2000
   -0.1618    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7991    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0962    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4823    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753    4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7372    3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3132    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0757    7.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8743    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1382    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    6.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    8.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709   -2.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  96   1
M  END
> <DATABASE_ID>
T3D2738

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(C)N=C(O)[C@@]([H])(N=C(O)C1=C(C)C(=N)NC(=N1)[C@]([H])(CC(O)=N)NC[C@]([H])(N)C(O)=N)[C@@]([H])(OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])OC1([H])OC([H])(CO)C([H])(O)C([H])(OC(O)=N)C1([H])O)C1=CN=CN1)C(O)=NCCC1=NC(=CS1)C1=NC(=CS1)C(O)=NCCC[S+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1

> <INCHI_KEY>
InChIKey=OYVAGSVQBOHSSS-WXFSZRTFSA-O

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
142.26292881730387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_EXACT_MASS>
1414.518431325

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C55H84N17O21S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[({2-[2-(2-{[(2S,3R)-2-{[(2S,3S,4R)-4-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1,6-dihydropyrimidin-4-yl}(hydroxy)methylidene)amino]-3-[(3-{[3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene]amino}-1,3-dihydroxybutylidene]amino}ethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]propyl}dimethylsulfanium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-3.914368129209278

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
1415.551

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.101038533922312

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577728625277699

> <JCHEM_POLAR_SURFACE_AREA>
643.9300000000004

> <JCHEM_REFRACTIVITY>
389.04469999999975

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[({2-[2-(2-{[(2S,3R)-2-{[(2S,3S,4R)-4-{[(2S,3R)-2-[({2-[(1S)-1-{[(2S)-2-amino-2-(C-hydroxycarbonimidoyl)ethyl]amino}-2-(C-hydroxycarbonimidoyl)ethyl]-6-imino-5-methyl-1H-pyrimidin-4-yl}(hydroxy)methylidene)amino]-3-[(3-{[3,5-dihydroxy-4-(C-hydroxycarbonimidoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1,3-dihydroxy-2-methylpentylidene]amino}-1,3-dihydroxybutylidene]amino}ethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]propyl}dimethylsulfanium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2738

> <NAME>
Bleomycin

> <CAS>
11056-06-7

> <SYNONYMS>
Blenoxane; Bleo; Bleocin; Bleomicin; Bleomicina; Bleomycin A2; Bleomycin sulfate; Bleomycin sulphate; Bleomycine; Bleomycinum; BLM

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Antimetabolite; Antibiotic, Antineoplastic; Metabolite; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09101416112D          

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    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  1  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 13 20  1  6  0  0  0
 21  2  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  6  0  0  0
 13 25  1  1  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2749

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=OROGSEYTTFOCAN-DNJOTXNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.04606998898081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-ol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.3429512830000006

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
299.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782739294723577

> <JCHEM_PKA_STRONGEST_BASIC>
9.19278496599547

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
84.6047

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-codeine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2749

> <NAME>
Codeine

> <CAS>
76-57-3

> <SYNONYMS>
(-)-Codeine; (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; (5α,6α)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol; 3-Methylmorphin; 3-methylmorphine; 7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol; Actacode; Bisoltus; Bromophar; Bronchicum; Bronchodine; Codant; Codedrill; Codein; Codeína; Codeine anhydrous; Codeinum; Codeisan; Coderpina; Codicalm; Codicept; Codinex; Coducept; Cougel; Coutan; Dinco; Farmacod; Galcodine; L-Codeine; Methylmorphine; Morphine 3-methyl ether; Morphine monomethyl ether; morphine-3-methyl ether; Norcodeine, N-Methyl; Norcodine, N-Methyl; O(3)-Methylmorphine; O3-Methylmorphine; Pectoral; Tussoret

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Analgesic; Analgesic, Opioid; Narcotic; Antitussive Agent; Opiate Agonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414582D          

 25 27  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    2.5507    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2753

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=CGIGDMFJXJATDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60099606579219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.076785712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.529674379666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
357.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802743823450041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2657713907246055

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
94.81059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indomethacin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2753

> <NAME>
Indomethacin

> <CAS>
53-86-1

> <SYNONYMS>
1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid; Aconip; Arthrexin; Elmetacin; IMN; Indaflex; Indocid; Indocin; Indolar SR; Indomed; Indometacin; Indometacina; Indometacine; Indometacinum; Indometacyna; Indomethacine; Indomethacinum; Indomethancin; Indomethazine; Indomethine; Indometicina; Indoxen; Metindol; Mikametan; Nu-Indo; Reumacide; Tivorbex; {1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Drug; Anti-Inflammatory Agent; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Cardiovascular Agent; Gout Suppressant; Tocolytic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415002D          

 20 23  0  0  0  0            999 V2000
    1.9128   -4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -3.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -3.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2767

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3

> <INCHI_KEY>
InChIKey=RONZAEMNMFQXRA-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.993021960224528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
265.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5,19-triazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(15),8,10,12,16,18-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
265.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410684

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mirtazapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2767

> <NAME>
Mirtazapine

> <CAS>
61337-67-5

> <SYNONYMS>
1,2,3,4,10,14b-Hexahydro-2-methylpyrazino(2,1-a)pyrido(2,3-c)benzazepine; 6-Azamianserin; Avanza; Axit; Mepirzapine; Mepirzepine; Mirtabene; Mirtaz; Mirtazapin; Mirtazapina; Mirtazapinum; Mirtazepine; Mirtazon; Norset; Promyrtil; Remergil; Remergon; Remeron; Remeron SolTab; Rexer; Zispin

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Antidepressive Agent, Tricyclic; Histamine H1 Antagonist; Adrenergic alpha-Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 15 17  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2772

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1C2=C(CCCC2)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

> <INCHI_KEY>
InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.72806191878415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3,4,9,10-hexahydroacridin-9-imine

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.4135798223333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
198.2637

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.913854580911018

> <JCHEM_PKA_STRONGEST_BASIC>
12.413836265276272

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
74.9897

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cognex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2772

> <NAME>
Tacrine

> <CAS>
321-64-2

> <SYNONYMS>
1,2,3,4-tetrahydroacridin-9-amine; Cognex; Tacrin; Tacrinum; Talem; Tetrahydroaminacrine; Tetrahydroaminoacridine; Tetrahydroaminocrin; Tetrahydroaminocrine; THA

> <TYPES>
Organic Compound; Amine; Drug; Cholinesterase Inhibitor; Nootropic Agent; Parasympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 22 25  0  0  0  0            999 V2000
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2777

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.963247471390716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.082874143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.0231524236666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
308.765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.299636284732802

> <JCHEM_PKA_STRONGEST_BASIC>
5.07668025606213

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
98.879

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neurol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2777

> <NAME>
Alprazolam

> <CAS>
28981-97-7

> <SYNONYMS>
8-Chloro-1-methyl-6-phenyl-4H-S-triazolo(4,3-a)(1,4)benzodiazepine; Alplax; Alprazolan; Alpronax; Alprox; Alviz; Cassadan; Esparon; Niravam; Ralozam; Restyl; Solanax; Tafil; Trankimazin; Tranquinal; TUS-1; Xanax; Xanax XR; Xanor

> <TYPES>
Organic Compound; Organochloride; Drug; Anti-Anxiety Agent; Benzodiazepine; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415022D          

 17 18  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  1  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2786

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(C1CCCCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3

> <INCHI_KEY>
InChIKey=DUGOZIWVEXMGBE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.166687473563844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-phenyl-2-(piperidin-2-yl)acetate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.254935081666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
233.3062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088826845099911

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
66.72820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenidate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2786

> <NAME>
Methylphenidate

> <CAS>
113-45-1

> <SYNONYMS>
alpha-Phenyl-2-piperidineacetic acid methyl ester; Concerta; D-Methylphenidate HCl; Daytrana; Equasym XL; Medikinet XL; Metadate; Methyl alpha-phenyl-alpha-(2-piperidyl)acetate; Methyl alpha-phenyl-alpha-2-piperidinylacetate; Methyl phenidyl acetate; Methyl phenidylacetate; Methylin; Methylphenidan; Methylphenidate HCl; Methylphenidate hydrochloride; Methylphenidatum; Methylphenidic acid; Methylphenidylacetate hydrochloride; Metilfenidat hydrochloride; Metilfenidato; MPH; Phenidylate; Quillivant; Quillivant XR; Riphenidate; Ritalin; Rubifen SR

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Adrenergic Uptake Inhibitor; Adrenergic Agent; Central Nervous System Stimulant; Dopamine Uptake Inhibitor; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415022D          

 22 25  0  0  0  0            999 V2000
    3.8037   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19 16  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2790

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3

> <INCHI_KEY>
InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01997842070902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.382841646999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
287.3981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.049354685511974

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
105.17419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
periactin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2790

> <NAME>
Cyproheptadine

> <CAS>
129-03-3

> <SYNONYMS>
1-methyl-4-(5-dibenzo(a,e)cycloheptatrienylidene)piperidine; 1-Methyl-4-(5H-dibenzo(a,d)cycloheptenylidene)piperidine; 4-(5-Dibenzo(a,D)cyclohepten-5-ylidine)-1-methylpiperidine; 4-(5H-Dibenzo(a,D)cyclohepten-5-ylidene)-1-methylpiperidine; 4-Dibenzo[a,D]cyclohepten-5-ylidene-1-methyl-piperidine; 5-(1-methylpiperidylidene-4)-5H-dibenzo(a,d)cyclopheptene; Apeplus; Apitup; Axoprol; Biohept; Ciplactin; Cipractine; Ciproheptadina; Ciprovit; Ciptadine; Cyheptine; Cyllermin; Cyproheptadin; Cyproheptadinum; Dihexazin; Glutodina; Periactin; Periactine; Periatin; Reactin

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Gastrointestinal Agent; Serotonin Antagonist; Anti-Allergic Agent; Histamine H1 Antagonist; Antihistamine Derivative; Antipruritic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415032D          

 44 48  0  0  1  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5819    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  1  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 16  1  6  0  0  0
 13 28  1  1  0  0  0
 29  9  1  0  0  0  0
 30 16  2  0  0  0  0
 22 31  1  1  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 27 36  1  1  0  0  0
 37  2  1  0  0  0  0
 37 14  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 15 39  1  1  0  0  0
 17 39  1  6  0  0  0
 10 40  1  6  0  0  0
 13 41  1  6  0  0  0
 15 42  1  6  0  0  0
 17 43  1  1  0  0  0
 22 44  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2791

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(=O)CO)O[C@@]([H])(C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

> <INCHI_KEY>
InChIKey=AOJJSUZBOXZQNB-VTZDEGQISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61523835611235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
543.174060775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.526977744098988

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
543.5193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.174454775941062

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9960975145500095

> <JCHEM_PKA_STRONGEST_BASIC>
9.92618036141458

> <JCHEM_POLAR_SURFACE_AREA>
206.06999999999996

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epirubicin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2791

> <NAME>
Epirubicin

> <CAS>
56420-45-2

> <SYNONYMS>
4'-Epiadriamycin; Ellence; Epiadriamycin; Epirubicin Ebewe; Epirubicina; Epirubicine; Epirubicinum; Pharmorubicin; Pidorubicina; Pidorubicine; Pidorubicinum

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416122D          

 25 27  0  0  1  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2801

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78266603700073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
5.944157107333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
314.4617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342429150192967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893304388168227

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
96.73349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
THC

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2801

> <NAME>
delta9-Tetrahydrocannabinol

> <CAS>
1972-08-3

> <SYNONYMS>
(-)- delta 9-Tetrahydrocannabinol; (-)-delta 1-Tetrahydrocannabinol; (-)-delta 9-THC; (-)-delta 9-trans-Tetrahydrocannabinol; (-)-delta9-trans-Tetrahydrocannabinol; (-)-trans-delta 1-Tetrahydrocannabinol; (-)-trans-delta 9-Tetrahydrocannabinol; (-)-trans-delta 9-THC; (L)-delta 1-Tetrahydrocannabinol; 1-trans-delta 9-Tetrahydrocannabinol; 1-trans-delta-9-Tetrahydrocannabinol; 14C-delta 1-Tetrahydrocannabinol; 3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,D)pyran-1-ol; 6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol; delta 1-Tetrahydrocannabinol; delta 1-THC; delta 9-Tetrahydrocannabinol; delta 9-Thc; delta 9-THC; delta 9-trans-Tetrahydrocannabinol; delta(1)-Tetrahydrocannabinol; delta(9)-THC; delta-9-Tetrahydrocannabinol; delta-9-THC; Dronabinol; Dronabinolum; Exocyclic delta (9)(11)-Tetrahydrocannabiol; L-delta 1-trans-Tetrahydrocannabinol; L-trans-delta 9-Tetrahydrocannabinol; Marinol; Primolut; Tetrahydrocannabinol; THC; trans-delta (-)-9-Tetrahydrocannabinol; trans-delta 9-Tetrahydrocannabinol; Δ9-tetrahydrocannabinol; δ9-Tetrahydrocannabinol

> <TYPES>
Organic Compound; Ether; Drug; Analgesic, Non-Narcotic; Plant Toxin; Antiemetic; Analgesic; Hallucinogen; Psychotropic Drug; Metabolite; Natural Compound; Cannabinoid Receptor Agonist

$$$$

  Mrv0541 09051415042D          

 28 31  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  2  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2807

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

> <INCHI_KEY>
InChIKey=QWCRAEMEVRGPNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.207657935058315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.247775261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H31N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.7767331956666652

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
385.5031

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.620561412370418

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
108.89059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buspirone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2807

> <NAME>
Buspirone

> <CAS>
36505-84-7

> <SYNONYMS>
8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione; Ansial; Anxiron; Anxut; Bespar; Buscalm; Busp; Buspar; Buspiron; Buspirona; Buspironum; Buspon; Dalpas; Epsilat; Pasrin; Spamilan

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Anxiety Agent; Anxiolytic; Hypnotic and Sedative; Serotonin Agonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09051415082D          

 22 25  0  0  0  0            999 V2000
    1.4837    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -2.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  2  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2819

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2

> <INCHI_KEY>
InChIKey=QWGDMFLQWFTERH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67578959159913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.098189856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.077554494666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
313.781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.825946769984832

> <JCHEM_POLAR_SURFACE_AREA>
36.86

> <JCHEM_REFRACTIVITY>
89.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoxapine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2819

> <NAME>
Amoxapine

> <CAS>
14028-44-5

> <SYNONYMS>
2-Chloro-11-(1-piperazinyl)dibenz(b,F)(1,4)oxazepine; Adisen; Amolife; Amoxan; Amoxapin; Amoxapina; Amoxapinum; Amoxepine; Asendin; Asendis; Défanyl; Demolox; Desmethylloxapin; Oxamine; Oxcap

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Dopamine Antagonist; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Neurotransmitter Uptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051415082D          

 13 13  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
T3D2820

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=C[N+](C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1

> <INCHI_KEY>
InChIKey=RVOLLAQWKVFTGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.349965123520022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
181.09715409

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H13N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(dimethylcarbamoyl)oxy]-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-3.4667273988050784

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
181.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.52682691549042

> <JCHEM_POLAR_SURFACE_AREA>
33.42

> <JCHEM_REFRACTIVITY>
49.659000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridostigmine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2820

> <NAME>
Pyridostigmine

> <CAS>
155-97-5

> <SYNONYMS>
Amiasten; Amygra; Antilon; Astinon; Bromure de Pyridostigmine; Bromuro de piridostigmina; Kalymin; Kalymin forte; Kalymin N; Kalymin retard; Meshanon60; Mestinon; Mestinon retard; Mestinon-SR; Myestin; Pyridine N-Oxide; Pyridostigmin bromid; Pyridostigmine Bromide; Pyridostigmine Bromine; Pyridostigmini Bromidum; Pyridostigminum; Pyrimine; Regonol

> <TYPES>
Organic Compound; Amine; Ester; Drug; Cholinesterase Inhibitor; Parasympathomimetic; Antimyasthenic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416132D          

 34 36  0  0  1  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  1  0  0  0
 27 23  2  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 23 29  1  4  0  0  0
 30  1  1  0  0  0  0
 30 21  1  0  0  0  0
 31  2  1  0  0  0  0
 22 31  1  1  0  0  0
 32 11  1  0  0  0  0
 32 16  1  0  0  0  0
 20 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2836

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CN(CCCOC2=CC=C(F)C=C2)CC[C@@]1([H])N=C(O)C1=C(OC)C=C(N)C(Cl)=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

> <INCHI_KEY>
InChIKey=DCSUBABJRXZOMT-IRLDBZIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.43738684595395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
465.183062343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29ClFN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.2602926139186263

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
465.945

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.129847726124247

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.662094406994734

> <JCHEM_PKA_STRONGEST_BASIC>
8.817080344680575

> <JCHEM_POLAR_SURFACE_AREA>
89.54

> <JCHEM_REFRACTIVITY>
123.45659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2836

> <NAME>
Cisapride

> <CAS>
81098-60-4

> <SYNONYMS>
(+-)-Cisapride; 4-amino-5-chloro-N-(1-(3-(4-Fluorophenoxy)propyl)-3-methoxypiperidin-4-yl)-2-methoxybenzamide; 4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide; cis-4-amino-5-chloro-N-(1-(3-(P-Fluorophenoxy)propyl)-3-methoxy-4-piperidyl)-O-anisamide; cis-4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide; cis-4-amino-5-chloro-N-{1-[3-(P-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-O-anisamide; Cisaprid; Cisaprida; Cisapridum; Enteropride; Kinestase; Prepulsid; Pridesia; Propulsid; Propulsid Quicksolv

> <TYPES>
Organic Compound; Organochloride; Amine; Organofluoride; Ether; Amide; Ester; Drug; Gastrointestinal Agent; Serotonin Agonist; Anti-Ulcer Agent; Metabolite; Prokinetic Agent; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09051414352D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2841

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

> <INCHI_KEY>
InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.293983221938433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
123.1094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
31.157300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niacin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2841

> <NAME>
Nicotinic acid

> <CAS>
59-67-6

> <SYNONYMS>
3-Carboxylpyridine; 3-Carboxypyridine; 3-Pyridinecarboxylate; 3-Pyridinecarboxylic acid; 3-Pyridylcarboxylate; 3-Pyridylcarboxylic acid; Acide Nicotinique; Acido nicotinico; Acidum Nicotinicum; Akotin; Anti-pellagra vitamin; Apelagrin; beta-Pyridinecarboxylic acid; Daskil; Efacin; Enduracin; Linic; m-Pyridinecarboxylic acid; Niac; Niacin; Niacine; Niacor; Niaspan; Nicacid; Nicamin; Nicangin; Nico-Span; Nicobid; Nicocap; Nicodelmine; Nicolar; Niconacid; Nicosan 3; Nicotinate; Nicotinipca; Nicyl; Nikotinsaeure; Nyclin; P.P. factor; Pellagra preventive factor; Pellagrin; Pelonin; PP Factor; Pyridine-beta-carboxylic acid; pyridine-β-carboxylic acid; Slo-niacin; Vitamin B3; Wampocap; β-pyridinecarboxylic acid

> <TYPES>
Organic Compound; Ester; Drug; Vitamin B Complex; Food Toxin; Vasodilator Agent; Metabolite; Nutraceutical; Antilipemic Agent; Cosmetic Toxin; Household Toxin; Natural Compound; Hypolipidemic Agent

$$$$

  Mrv0541 09101416142D          

 36 38  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  6  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 13 24  1  1  0  0  0
 24 17  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 26 20  1  0  0  0  0
 27  9  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28  9  2  0  0  0  0
 29 14  2  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 19  1  0  0  0  0
 12 35  1  1  0  0  0
 13 36  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2849

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C=O)C(O)=NC(=N)N3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=VVIAGPKUTFNRDU-STQMWFEESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15498718804745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
473.165896125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N7O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-5-formyl-4-hydroxy-2-imino-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-3.7879224352016494

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
473.4393

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0272909791220277

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0411339769585752

> <JCHEM_PKA_STRONGEST_BASIC>
14.94828097835752

> <JCHEM_POLAR_SURFACE_AREA>
216.53999999999994

> <JCHEM_REFRACTIVITY>
137.47650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-({[(6S)-5-formyl-4-hydroxy-2-imino-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2849

> <NAME>
Pteroyl-D-glutamic acid

> <CAS>
1492-18-8

> <SYNONYMS>
(6S)-5-Formyl-5,6,7,8-tetrahydrofolic acid; (6S)-Folinic acid; (6S)-Leucovorin; (S)-Leucovorin; Antianemia factor; Apo-folic; Citrovorum factor; Folinic acid; Fusilev; L-Folinic acid; L-leucovorin; Leucovorin; Levofolene; Levofolinic acid; Levoleucovorin; Mission prenatal; Mittafol; MVC plus; N-Pteroyl-D-glutamic acid; N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid; N-[4-[[(2-Amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-D-Glutamic acid; Nifolin; Novo-folacid; Novofolacid; Pteroyl-D-glutamate; Pteroylmonoglutamate; Uzel; Vitamin B11; Vitaped; Wellcovorin

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Anti-Anemic Agent; Vitamin B Complex; Food Toxin; Plant Toxin; Vitamin; Antidote; Metabolite; Antineoplastic, Adjunct; Natural Compound

$$$$

  Mrv0541 09101416152D          

 38 40  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -4.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -4.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 26 20  1  0  0  0  0
 23 27  1  1  0  0  0
 27 25  2  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  4  0  0  0
 33 13  1  0  0  0  0
 33 17  1  0  0  0  0
 21 34  1  6  0  0  0
 34 25  1  0  0  0  0
 35 22  1  0  0  0  0
 35 28  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
 21 36  1  1  0  0  0
 23 37  1  1  0  0  0
 24 38  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2863

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CN(CC(C)C)S(=O)(=O)C1=CC=C(N)C=C1)[C@]([H])(CC1=CC=CC=C1)N=C(O)O[C@@]1([H])CCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=YMARZQAQMVYCKC-OEMFJLHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.8526500039617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
505.224656557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)4-aminobenzenesulfonamido]-1-phenylbutan-2-yl]-1-[(3S)-oxolan-3-yloxy]methanimidic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.0523931871094225

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
505.627

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.165609503804397

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8691071923309694

> <JCHEM_PKA_STRONGEST_BASIC>
2.3736403929856835

> <JCHEM_POLAR_SURFACE_AREA>
134.68

> <JCHEM_REFRACTIVITY>
134.87209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vertex VX478

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2863

> <NAME>
Amprenavir

> <CAS>
161814-49-9

> <SYNONYMS>
(3S)-Tetrahydro-3-furanyl ((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamate; Agemerase; Agenerase; AMP; Amprenavirum; AMV; Prozei; VX-478

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Antibiotic, Antitubercular; Metabolite; Anti-HIV Agent; HIV Protease Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 30 34  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    7.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8984    4.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4504    5.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15  1  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21  4  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 23  2  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2871

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

> <INCHI_KEY>
InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21453647683041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
410.211804333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.6276210843333327

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
410.4845

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763167358458967

> <JCHEM_POLAR_SURFACE_AREA>
61.940000000000005

> <JCHEM_REFRACTIVITY>
114.54919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
risperidone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2871

> <NAME>
Risperidone

> <CAS>
106266-06-2

> <SYNONYMS>
Belivon; Buspirone; Rispen; Risperdal; Risperdal Consta; Risperdal M-Tab; risperdone; Risperidal M-Tab; Risperidona; Risperidonum; Risperin; Rispolept; Rispolin; Sequinan; Spiron

> <TYPES>
Organic Compound; Amine; Organofluoride; Ester; Drug; Food Toxin; Antipsychotic Agent; Dopamine Antagonist; Serotonin Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08261418512D          

 24 26  0  0  0  0            999 V2000
   -2.4924   -0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    0.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.5708    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1024    1.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    1.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -0.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  2  0  0  0  0
 22 16  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2873

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/s2

> <INCHI_KEY>
InChIKey=SUBDBMMJDZJVOS-FQKVKQEKNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81562659617337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
345.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31481098320049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.66230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2873

> <NAME>
Esomeprazole

> <CAS>
161796-78-7

> <SYNONYMS>
(+)-Omeprazole; (-)-Omeprazole; (R)-(+)-Omeprazole; (S)-Omeprazole; Alenia; Awa-Block; Axagon; Cor; Cronopep; Emanera; Emep; Emozul; ES-OD; Esmep; Eso; Esofag; Esogastrosedol; Esolok; Esomarfan; Esomenta; Esomep; Esomeprazol; Esomeprazol Genfar; Ésoméprazole; Esomeprazolum; Esopral; Esorest; Lucen; Nexiam; Nexium; Nexium i.v.; Perprazole

> <TYPES>
Organic Compound; Ether; Drug; Enzyme Inhibitor; Anti-Ulcer Agent; Histamine Antagonist; Metabolite; Proton Pump Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09051414442D          

 28 31  0  0  1  0            999 V2000
    0.0804    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    0.2872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1280    1.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0967   -0.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0967    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7417   -0.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7417    0.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3030    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    0.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045    0.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    1.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    2.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    1.3813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 17  1  1  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 17  2  0  0  0  0
 11 21  1  1  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
 15 27  1  1  0  0  0
 16 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2877

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CO)(C(=O)O[C@]1([H])C[C@@]2([H])N(C)[C@@]([H])(C1)[C@]1([H])O[C@]21[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=STECJAGHUSJQJN-FWXGHANASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.14446371664856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.8949522950000002

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
303.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739865848086

> <JCHEM_PKA_STRONGEST_BASIC>
6.953523808607151

> <JCHEM_POLAR_SURFACE_AREA>
62.3

> <JCHEM_REFRACTIVITY>
79.7213

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2877

> <NAME>
Scopolamine

> <CAS>
51-34-3

> <SYNONYMS>
(+)-Hyoscine; (+)-Scopolamine; (-)-Hyoscine; (-)-Hyoscine hydrobromide; (-)-scopolamine; (-)-Scopolamine bromide; (-)-Scopolamine hydrobromide; (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate; 6,7-Epoxytropine Tropate; 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate; alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester; Atrochin; Atroquin; Beldavrin; Buscopan; Epoxytropine tropate; Euscopol; Hydroscine hydrobromide; Hyosceine; Hyoscine; Hyoscine bromide; Hyoscine hydrobromide; Hyoscyine hydrobromide; Hyosol; Hysco; Isopto Hyoscine; Isoscopil; Kwells; L-Hyoscine hydrobromide; L-Scopolamine-hydrobromide; Methscopolamine Bromide; Oscine; Pamine; S-(-)-Tropate; Scop; Scopamin; scopine (-)-tropate; scopine (−)-tropate; Scopine tropate; Scopoderm; Scopolamine bromide; Scopolamine hydrobromide; Scopolaminium bromide; Scopolammonium bromide; SEE; Tranaxine; Transderm-Scop

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Plant Toxin; Adjuvant, Anesthesia; Muscarinic Antagonist; Adjuvant; Mydriatic; Metabolite; Antimuscarinic; Antispasmodic; Cholinergic Antagonist; Natural Compound

$$$$

  Mrv0541 09051415442D          

 15 16  0  0  0  0            999 V2000
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2883

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1C(O)=NC(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)

> <INCHI_KEY>
InChIKey=SZQIFWWUIBRPBZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.957545717115497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-2-hydroxy-4-phenyl-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.7337695256970278

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
204.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456146479063374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.114316703401501

> <JCHEM_PKA_STRONGEST_BASIC>
1.238618390254025

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
55.571000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethotoin product

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2883

> <NAME>
Ethotoin

> <CAS>
86-35-1

> <SYNONYMS>
(+-)-3-Ethyl-5-phenylhydantoin; 1-Ethyl-2,5-dioxo-4-phenylimidazolidine; 3-Ethyl-5-phenyl-2,4-imidazolidinedione; 3-Ethyl-5-phenyl-imidazolidine-2,4-dione; 3-Ethyl-5-phenylhydantoin; 3-Ethyl-5-phenylimidazolidin-2,4-dione; Accenon; Ethotoïne; Ethotoinum; Etotoina; Peganone; Pegoanone

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415462D          

 19 21  0  0  0  0            999 V2000
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2887

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)

> <INCHI_KEY>
InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.688091566800484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-oxo-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.608360462119305

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
252.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.996790697789741

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.927489967527358

> <JCHEM_PKA_STRONGEST_BASIC>
3.230476923803844

> <JCHEM_POLAR_SURFACE_AREA>
64.39

> <JCHEM_REFRACTIVITY>
82.7901

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxcarbazepine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2887

> <NAME>
Oxcarbazepine

> <CAS>
28721-07-5

> <SYNONYMS>
10,11-Dihydro-10-oxo-5H-dibenz(b,F)azepine-5-carboxamide; Actinium; Barzepin; Carbox; Deprectal; Lonazet; OCBZ; Oxalepsy; Oxcarbamazepine; Oxcarbazepina; Oxcarbazepinum; Oxetol; Oxpin; Oxrate; Oxtellar xr; Oxypine; Pharozepine; Prolepsi; Timox; Trexapin; Trileptal; Trileptin

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415492D          

 23 26  0  0  0  0            999 V2000
    1.0694    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8944    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    1.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2897

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2

> <INCHI_KEY>
InChIKey=YSXKPIUOCJLQIE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.843207253684675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5365074619999994

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
311.4611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820096784776485

> <JCHEM_PKA_STRONGEST_BASIC>
9.297995719799305

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
97.01579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biperiden

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2897

> <NAME>
Biperiden

> <CAS>
514-65-8

> <SYNONYMS>
1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol; Akineton; alpha-5-Norbornen-2-yl-alpha-phenyl-1-piperidinepropanol; alpha-Bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol; Beperiden; Bilino; Biperidene; Biperideno; Biperidenum; Biperidine; Ipsatol

> <TYPES>
Organic Compound; Amine; Drug; Antiparkinson Agent; Antidyskinetic; Parasympatholytic; Muscarinic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415492D          

 25 27  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2898

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

> <INCHI_KEY>
InChIKey=PJMPHNIQZUBGLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.003790430482475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
336.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.8154985483333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
336.4705

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.767614789214603

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
103.48249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fentanyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2898

> <NAME>
Fentanyl

> <CAS>
437-38-7

> <SYNONYMS>
1-Phenethyl-4-(N-phenylpropionamido)piperidine; 1-Phenethyl-4-N-propionylanilinopiperidine; Abstral; Actiq; Duragesic; Durogesic; Fentanest; Fentanil; Fentanila; Fentanilo; Fentanyl citrate; Fentanylum; Lazanda; N-(1-Phenethyl-4-piperidinyl)-N-phenylpropionamide; N-(1-Phenethyl-4-piperidyl)propionanilide; N-(1-Phenethyl-piperidin-4-yl)-N-phenyl-propionamide; N-(1-Phenethylpiperidin-4-yl)-N-phenylpropionamide; N-Phenethyl-4-(N-propionylanilino)piperidine; N-Phenyl-N-(1-(2-phenylethyl)-4-piperidinyl)propanamide; Nasalfent; Phentanyl; Rapinyl; Subsys

> <TYPES>
Organic Compound; Amine; Amide; Drug; Adjuvant, Anesthesia; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Anesthetic; Anesthetic, Intravenous; Adjuvant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415502D          

 13 14  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2904

> <DATABASE_NAME>
t3db

> <SMILES>
CC1NCCOC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

> <INCHI_KEY>
InChIKey=OOBHFESNSZDWIU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.182836805391446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylmorpholine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7894362886666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
177.2429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.222129279868874

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
52.469500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenmetrazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2904

> <NAME>
Phenmetrazine

> <CAS>
134-49-6

> <SYNONYMS>
2-Phenyl-3-Methylmorpholine; 3-Methyl-2-phenylmorpholine; Defenmetrazin; Dexphenmetrazine; Fenmetrazin; Fenmetrazina; Oxazimedrine; Phenmetrazin; Phenmetrazinum; Preludin; USAF Ge-1

> <TYPES>
Organic Compound; Amine; Ether; Drug; Central Nervous System Agent; Central Nervous System Stimulant; Sympathomimetic; Appetite Depressant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416152D          

 29 34  0  0  1  0            999 V2000
    0.5643   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    3.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  6  0  0  0
 21 25  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 15 27  1  1  0  0  0
 16 28  1  6  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D2911

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CCC3)[C@]([H])(C4)[C@]1(O)CC[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=NETZHAKZCGBWSS-CEDHKZHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.68725976344538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
357.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,14,17-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.192924548047922

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
357.4434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.494562775371193

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.392418869202563

> <JCHEM_PKA_STRONGEST_BASIC>
9.615283779970994

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
96.99989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nalbuphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2911

> <NAME>
Nalbuphine

> <CAS>
20594-83-6

> <SYNONYMS>
Mexifen; N-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol; Nalbufina; Nalbuphin; Nalbuphinum; Nalpain; Nubain

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415552D          

 21 24  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2934

> <DATABASE_NAME>
t3db

> <SMILES>
CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3

> <INCHI_KEY>
InChIKey=QSLMDECMDJKHMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.572662317362685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.183049741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(3-{tetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propyl)amine

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.372104774333334

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MASS>
277.4033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.542802753774973

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
99.30169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maprotiline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2934

> <NAME>
Maprotiline

> <CAS>
10262-69-8

> <SYNONYMS>
BA-34276; Deprilept; Ludiomil; Maprotilina; Maprotilinum; Maprotylina; Psymion

> <TYPES>
Organic Compound; Amine; Drug; Adrenergic Uptake Inhibitor; Antidepressant; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09051414362D          

 13 13  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2936

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.968507207943198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)benzoic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888363

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
44.44660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspirin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2936

> <NAME>
Aspirin

> <CAS>
50-78-2

> <SYNONYMS>
2-(Acetyloxy)benzoate; 2-(Acetyloxy)benzoic acid; 2-Acetoxybenzenecarboxylic acid; 2-Acetoxybenzoate; 2-Acetoxybenzoic acid; 2-Carboxyphenyl acetate; Acenterine; Acetard; Aceticyl; Acetol; Acetonyl; Acetophen; Acetosal; Acetosalin; Acetylin; Acetylsalicylate; Acetylsalicylic acid; Acetylsalicylsaeure; Acetyonyl; Acetysal; Acetysalicylic acid; Acide 2-(acetyloxy)benzoique; Acide acétylsalicylique; ácido acetilsalicílico; Acidum acetylsalicylicum; Acylpyrin; Adiro; ASA; Asatard; Aspergum; Aspirdrops; Aspro; Azetylsalizylsaeure; Azetylsalizylsäure; Bayer Aspirin; Benaspir; Bialpirinia; Bufferin; Caprin; Cardioaspirina; Easprin; Ecolen; Ecotrin; Empirin; Endosprin; Endydol; Entrophen; Nu-seals; O-(Acetyloxy)benzoate; O-(Acetyloxy)benzoic acid; O-Acetoxybenzoate; O-Acetoxybenzoic acid; O-Acetylsalicylic acid; O-Carboxyphenyl acetate; Persistin; Pharmacin; Polopiryna; Premaspin; Rheumintabletten; Rhodine; Rhonal; Salcetogen; Saletin; Salicylic acid acetate; Salospir; Solprin; Solprin acid; Solpyron; St. Joseph Aspirin for Adults; Tasprin; Temperal; Toldex; Triaminicin

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Anticoagulant; Fibrinolytic Agent; Antipyretic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Platelet Aggregation Inhibitor; Salicylate; Synthetic Compound

$$$$

  Mrv0541 09051415562D          

 20 22  0  0  0  0            999 V2000
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2940

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3

> <INCHI_KEY>
InChIKey=ULFRLSNUDGIQQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.928638607106173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
269.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl})amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.7678793143333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
269.3449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.235220374974688

> <JCHEM_PKA_STRONGEST_BASIC>
9.55729800100579

> <JCHEM_POLAR_SURFACE_AREA>
49.74

> <JCHEM_REFRACTIVITY>
93.13230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maxalt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2940

> <NAME>
Rizatriptan

> <CAS>
145202-66-0

> <SYNONYMS>
Maxalt; Maxalt MLT; Maxalt-MLT; MK 462 Free Base; N,N-Dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-ethanamine; N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine; Risatriptan; Rizatriptan benzoat; Rizatriptan benzoate; Rizatriptanum

> <TYPES>
Organic Compound; Amine; Drug; Vasoconstrictor Agent; Anti-Inflammatory Agent; Anti-Migraine Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist

$$$$

  Mrv0541 09051415582D          

 23 25  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.3725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    0.9920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20 10  2  0  0  0  0
 21  5  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2956

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <INCHI_IDENTIFIER>
InChI=1/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2

> <INCHI_KEY>
InChIKey=QXHHHPZILQDDPS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
37.075285240612615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.981416859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13Cl3N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.298761608666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
387.711

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901447468

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
94.52849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tioconazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2956

> <NAME>
Tioconazole

> <CAS>
65899-73-2

> <SYNONYMS>
GyneCure; Monistat 1; Tioconazol; Tioconazolum; Trosyd; Trosyl; Vagistat-1

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Synthetic Compound; 14-alpha Demethylase Inhibitor

$$$$

  Mrv0541 09051415582D          

 24 25  0  0  0  0            999 V2000
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  2  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2960

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(CC1=C(O)C2=C(COC2=O)C(C)=C1OC)=C(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

> <INCHI_KEY>
InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.291334737165236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.125988372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.5275974476666656

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
320.3371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.758773469703659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.574787977255424

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068194505368491

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
85.23339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2960

> <NAME>
Mycophenolic acid

> <CAS>
24280-93-1

> <SYNONYMS>
(e)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid; Acide mycophenolique; Acido micofenolico; Acidum mycophenolicum; Melbex; Micofenolico acido; Mycophenoic acid; Mycophenolate; Mycophenolsaeure; Myfortic

> <TYPES>
Organic Compound; Ether; Ester; Drug; Enzyme Inhibitor; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415582D          

 12 12  0  0  0  0            999 V2000
   -0.3461    2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2963

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)OC1(CCCCC1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

> <INCHI_KEY>
InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.81674540543495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1-ethynylcyclohexyl)oxy]methanimidic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.3182593194057615

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
167.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.030586556844427

> <JCHEM_PKA_STRONGEST_BASIC>
11.81849847050705

> <JCHEM_POLAR_SURFACE_AREA>
53.31

> <JCHEM_REFRACTIVITY>
55.778999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethinamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2963

> <NAME>
Ethinamate

> <CAS>
126-52-3

> <SYNONYMS>
1-Ethynylcyclohexanol carbamate; Aethinyl-cyclohexyl-carbamat; Ethinamat; Ethinamatum; Ethinamic acid; Ethinimate; Etinamate; Etinamato; USAF EL-42; Valamin; Valmid

> <TYPES>
Organic Compound; Amine; Ether; Ester; Carbamate; Drug; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051415592D          

 13 15  0  0  0  0            999 V2000
   -0.2319   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
 12  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 12  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 10  6  1  0  0  0  0
  9  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2967

> <DATABASE_NAME>
t3db

> <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <INCHI_IDENTIFIER>
InChI=1/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

> <INCHI_KEY>
InChIKey=BUGYDGFZZOZRHP-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.823529345898123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyladamantan-1-amine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.066041788333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
179.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.696071905405688

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.4858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
memantine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2967

> <NAME>
Memantine

> <CAS>
19982-08-2

> <SYNONYMS>
1,3-Dimethyl-5-adamantanamine; 1-Amino-3,5-dimethyladamantane; 3,5-Dimethyl-1-adamantanamine; 3,5-Dimethyl-1-aminoadamantane; 3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine; Abixa; Akatinol; Axura; Ebixa; Memantina; Memantinum; Memox; Namenda

> <TYPES>
Organic Compound; Amine; Drug; Central Nervous System Agent; Antiparkinson Agent; Dopamine Agent; Excitatory Amino Acid Antagonist; Antidyskinetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416012D          

 34 37  0  0  0  0            999 V2000
   -3.8735    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    7.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    4.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226    7.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    4.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    5.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    6.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    7.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  3  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 28  2  0  0  0  0
 34  2  1  0  0  0  0
 34 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2978

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

> <INCHI_KEY>
InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50785993025025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
452.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H32N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.884015037999999

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
452.5873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.49558763946689

> <JCHEM_POLAR_SURFACE_AREA>
53.33

> <JCHEM_REFRACTIVITY>
146.76189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenoxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2978

> <NAME>
Diphenoxylate

> <CAS>
915-30-0

> <SYNONYMS>
1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester; 2,2-Diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile; 4-Ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile; Dea No. 9170; Difenossilato; Difenoxilato; Diphenoxalate; Diphenoxylatum; Diphenoxylic acid; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate; Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate; Lomotil

> <TYPES>
Organic Compound; Amine; Nitrile; Ether; Ester; Drug; Food Toxin; Analgesic, Opioid; Narcotic; Metabolite; Antidiarrheal; Antiperistaltic Agent; Synthetic Compound

$$$$

  Mrv0541 09101416172D          

 17 18  0  0  1  0            999 V2000
    4.9573   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.5823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5330   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5532    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -1.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -0.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    0.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  1  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
  8 16  1  6  0  0  0
 10 17  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D2979

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CC2=CN=CN2C)COC(=O)[C@@]1([H])CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.310130122259494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.949751419333334

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
208.2569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.608666134549649

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
56.5342

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pilocarpine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2979

> <NAME>
Pilocarpine

> <CAS>
54-71-7

> <SYNONYMS>
(3S,4R)-3-Ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone; (3S-cis)-3-Ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone; Adsorbocarpine; beta-Pilocarpine hydrochloride; Diocarpine; Miocarpine; Pilocarpin; Pilocarpine chloride; Pilocarpine HCl; Pilocarpine hydrochloride; Pilocarpine monohydrochloride; Pilocarpine muriate; Pilokarpin; Pilokarpin monohydrochloride; Pilostat; Pilovisc; Salagen; Spersacarpine; Spersacarpine hydrochloride; Timpilo

> <TYPES>
Organic Compound; Ether; Ester; Drug; Miotic; Metabolite; Cholinergic Agent; Muscarinic Agonist; Synthetic Compound

$$$$

  Mrv0541 09051414462D          

 12 12  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2980

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

> <INCHI_KEY>
InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7298732115759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7762371036930076

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzocaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2980

> <NAME>
Benzocaine

> <CAS>
94-09-7

> <SYNONYMS>
(p-(Ethoxycarbonyl)phenylamine; 4-(Ethoxycarbonyl)aniline; 4-(Ethoxycarbonyl)phenylamine; 4-Aminobenzoate; 4-Aminobenzoic acid; 4-Aminobenzoic acid ethyl ester; 4-Carbethoxyaniline; Aethoform; Amben ethyl ester; Americaine; Anacaine; Anaesthan-syngala; Anaesthesin; Anaesthin; Anbesol Baby; Anestezin; Anesthesin; Anesthesine; Anesthone; Baby Anbesol; Benzoak; Benzocaina; Benzocainum; Dermoplast; Diet Ayds; Ethoform; Ethyl 4-aminobenzoate; Ethyl 4-aminobenzoic acid; Ethyl aminobenzoate; Ethyl aminobenzoic acid; Ethyl p-aminobenzenecarboxylate; Ethyl p-aminobenzoate; Ethyl p-aminobenzoic acid; Ethyl p-aminophenylcarboxylate; Ethylester kyseliny p-aminobenzoove; Hurricaine; Identhesin; Keloform; Norcain; Norcaine; Ora-jel; Orabase-B; Orthesin; p-(Ethoxycarbonyl)aniline; p-Aminobenzoate; p-Aminobenzoic acid; p-Aminobenzoic acid ethyl ester; p-Carbethoxyaniline; p-Ethoxycarboxylic aniline; Parathesin; Parathesine; Slim Mint Gum; Solarcaine; Solu H; Topcaine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Anesthetic; Anesthetic, Local; Antipruritic; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416022D          

 19 20  0  0  0  0            999 V2000
   -1.4771    2.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    2.1964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2986

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3

> <INCHI_KEY>
InChIKey=UNAANXDKBXWMLN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.91056730596691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.175377544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}dimethylamine

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.201850084

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
279.848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774437990168428

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.92139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sibutramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2986

> <NAME>
Sibutramine

> <CAS>
106650-56-0

> <SYNONYMS>
Butramin; Medaria; Meridia; Reductil; Sibutramina; Sibutraminum

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antidepressant; Anorexigenic Agent; Appetite Depressant; Stimulant; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051416032D          

 22 24  0  0  0  0            999 V2000
    1.3089    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2993

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCN(C)C)=C1/C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

> <INCHI_KEY>
InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55342483817768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2Z)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
279.3761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.2448

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-doxepin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2993

> <NAME>
Doxepin

> <CAS>
1668-19-5

> <SYNONYMS>
Adapin; Aponal; Cidoxepin; Curatin; Doxepine; Prudoxin; Quitaxon; Silenor; Sinequan; Zonalon

> <TYPES>
Organic Compound; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Anti-Anxiety Agent; Antidepressant; Norepinephrine Reuptake Inhibitor; Antipruritic; Histamine Antagonist; Metabolite; Synthetic Compound; Antidepressive Agent

$$$$

  Mrv0541 09051416042D          

  7  6  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3001

> <DATABASE_NAME>
t3db

> <SMILES>
FC(F)(F)C(Cl)Br

> <INCHI_IDENTIFIER>
InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H

> <INCHI_KEY>
InChIKey=BCQZXOMGPXTTIC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.783667222382089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
195.890225001

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2HBrClF3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-chloro-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.1193551299999998

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
197.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.6331

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halothane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3001

> <NAME>
Halothane

> <CAS>
151-67-7

> <SYNONYMS>
1,1,1-Trifluoro-2-bromo-2-chloroethane; 1,1,1-Trifluoro-2-chloro-2-bromoethane; 1-Bromo-1-chloro-2,2,2-trifluoroethane; 2,2,2-Trifluoro-1-chloro-1-bromoethane; 2-Bromo-2-Chloro-1,1,1-Trifluoroethane; Alotano; Bromchlortrifluoraethanum; Bromochlorotrifluoroethane; Cf3chclbr; Fluorotane; Fluorothane; Fluothane; Freon 123b1; Ftorotan; Ftuorotan; Halotan; Halotano; Halothan; Halothanum; Narcotan; Narcotane; Narcotann ne-spofa; Phthorothanum; Rhodialothan

> <TYPES>
Organic Compound; Organochloride; Organobromide; Organofluoride; Bromide Compound; Drug; Anesthetic, Inhalation; General Anesthetic; Anesthetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051414472D          

 24 26  0  0  1  0            999 V2000
    4.5063   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936   -1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.6761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8737    0.9937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -5.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  2  0  0  0  0
 20 10  1  6  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  3  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3007

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
InChIKey=WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20758296963201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.163791509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
324.3919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.260000000000005

> <JCHEM_REFRACTIVITY>
94.02019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lexapro

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3007

> <NAME>
Escitalopram

> <CAS>
128196-01-0

> <SYNONYMS>
(+)-Citalopram; (S)-Citalopram; Cipralex; Escitalopram Oxalate; Escitalopramum; Esertia; Lexapro; S(+)-Citalopram; S-(+)-Citalopram

> <TYPES>
Organic Compound; Amine; Nitrile; Organofluoride; Ether; Drug; Food Toxin; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation

$$$$

  Mrv0541 09101416182D          

 24 28  0  0  1  0            999 V2000
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    3.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  1  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 17 21  1  1  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  6  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3015

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
InChIKey=UQCNKQCJZOAFTQ-ISWURRPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80298137916155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7848732608111898

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MASS>
301.3371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.580881390532582

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.071579552801392

> <JCHEM_PKA_STRONGEST_BASIC>
8.209824662176679

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
79.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxymorphone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3015

> <NAME>
Oxymorphone

> <CAS>
76-41-5

> <SYNONYMS>
14-Hydroxydihydromorphinone; Dihydrohydroxymorphinone; Dihydroxymorphinone; EN3202; Numorphan; Opana; OPANA ER; Oximorphonum; Oxymorphine

> <TYPES>
Organic Compound; Amine; Ether; Drug; Adjuvant, Anesthesia; Analgesic; Analgesic, Opioid; Narcotic; Opiate Agonist; Adjuvant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 77 82  0  0  1  0            999 V2000
   10.8762    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2923    3.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8025    5.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    4.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0732    7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    5.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4912    8.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1090   -0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4490    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2890   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    2.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820    1.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2201    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    6.2319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4255    3.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0148    5.0394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9629    7.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1222    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    6.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8865    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079    2.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3257    4.2674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4542    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    5.7123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1158    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    5.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3077    2.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    0.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886    7.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701    4.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    4.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1165    7.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    6.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625    1.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2944    1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    7.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    7.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    1.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    2.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085    5.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    3.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    4.6312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    5.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213    5.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
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 24  1  1  6  0  0  0
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 25 14  2  0  0  0  0
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 28  5  1  1  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31 15  1  0  0  0  0
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 55 40  1  0  0  0  0
 56 41  1  0  0  0  0
 57 42  1  0  0  0  0
 58 45  2  0  0  0  0
 59 46  1  0  0  0  0
 60  9  1  0  0  0  0
 33 60  1  1  0  0  0
 61 22  1  0  0  0  0
 61 47  1  0  0  0  0
 62 30  1  0  0  0  0
 43 62  1  6  0  0  0
 63 44  1  0  0  0  0
 63 47  1  0  0  0  0
 64 12  1  0  0  0  0
 65 13  1  0  0  0  0
 66 14  1  0  0  0  0
 67 17  1  0  0  0  0
 68 22  1  0  0  0  0
 69 23  1  0  0  0  0
 24 70  1  6  0  0  0
 26 71  1  6  0  0  0
 27 72  1  1  0  0  0
 28 73  1  1  0  0  0
 33 74  1  1  0  0  0
 38 75  1  6  0  0  0
 39 76  1  1  0  0  0
 43 77  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3018

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=N/N1CCN(CC1)C1CCCC1)C1=C(O)C2=C3C(O)=C(C)C4=C2C(=O)[C@](C)(O4)O\C([H])=C([H])/[C@]([H])(OC)[C@@]([H])(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(C)C([H])=C([H])\C([H])=C(C)/C(O)=NC1=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1

> <INCHI_KEY>
InChIKey=WDZCUPBHRAEYDL-IWVAIHGYSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.78904546696327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
876.452073532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H64N4O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.626359508648344

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
877.0307

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.089287893846927

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.637393181005013

> <JCHEM_PKA_STRONGEST_BASIC>
15.131291944763445

> <JCHEM_POLAR_SURFACE_AREA>
223.63999999999993

> <JCHEM_REFRACTIVITY>
242.75110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,21Z)-26-[(1E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl]-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3018

> <NAME>
Rifapentine

> <CAS>
61379-65-5

> <SYNONYMS>
3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin; Cyclopentyl rifampin; Cyclopentylrifampicin; Priftin

> <TYPES>
Organic Compound; Amine; Hydrazine; Ether; Amide; Ester; Drug; Antimycobacterial; Leprostatic Agent; Antibiotic, Antitubercular; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416122D          

 22 24  0  0  0  0            999 V2000
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.8487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3032

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

> <INCHI_KEY>
InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15247617952071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.154976453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.882613470666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
314.852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697706986717

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.41039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomipramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3032

> <NAME>
Clomipramine

> <CAS>
303-49-1

> <SYNONYMS>
3-(3-chloro-10,11-dihydro-5H-Dibenzo[b,F]azepin-5-yl)-N,N-dimethyl-1-propanamine; 3-(3-CHLORO-5H-dibenzo[b,F]azepin-5-yl)-N,N-dimethylpropan-1-amine; 3-Chloroimipramine; Anafranil; Chlorimipramine; Clomipramina; Clomipraminum; g 34586; Hydiphen; Monochlorimipramine

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antidepressive Agent, Tricyclic; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416182D          

 14 14  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  6  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  6  0  0  0
  8 13  1  1  0  0  0
 10 14  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3040

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(NC)[C@]([H])(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=KWGRBVOPPLSCSI-WPRPVWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96767599490709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3178347283333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.889531450472283

> <JCHEM_PKA_STRONGEST_BASIC>
9.524908674853327

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
49.6873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ephedrine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3040

> <NAME>
Ephedrine

> <CAS>
299-42-3

> <SYNONYMS>
(-)-Ephedrine; (1R,2S)-1-Phenyl-1-hydroxy-2-methylaminopropane; L(-)-Ephedrine; L-Ephedrine; L-erythro-2-(Methylamino)-1-phenylpropan-1-ol

> <TYPES>
Organic Compound; Amine; Drug; Vasoconstrictor Agent; Adrenergic Agent; Central Nervous System Stimulant; Sympathomimetic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416152D          

 23 26  0  0  0  0            999 V2000
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    3.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3054

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2

> <INCHI_KEY>
InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99117983267474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.102940883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-(cyclopropylmethyl)-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.856663840666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
324.804

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0641378552648932

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
91.75389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3054

> <NAME>
Prazepam

> <CAS>
2955-38-6

> <SYNONYMS>
Centrax; Demetrin; Lysanxia; Prazepamum; Sedapran; Trepidan

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anti-Anxiety Agent; GABA Modulator; Hypnotic and Sedative; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051416162D          

 20 23  0  0  0  0            999 V2000
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3060

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3

> <INCHI_KEY>
InChIKey=ISFHAYSTHMVOJR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7779431670792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
261.151749613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6197311406666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
261.3609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.006232040525507

> <JCHEM_PKA_STRONGEST_BASIC>
9.000432194937567

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.0333

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenindamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3060

> <NAME>
Phenindamine

> <CAS>
82-88-2

> <SYNONYMS>
Fenindamina; Nolahist; Phenindaminum; Phenindiamine; Thephorin

> <TYPES>
Organic Compound; Amine; Drug; Histamine H1 Antagonist; Histamine Antagonist; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 30 34  0  0  1  0            999 V2000
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9288    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  6  0  0  0
 24 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  1  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  6  0  0  0
 23 30  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3063

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC4CCCC4)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.939877063621324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-ol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.397949010666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
364.5204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634995932141448

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
108.26999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinestrol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3063

> <NAME>
Quinestrol

> <CAS>
152-43-2

> <SYNONYMS>
17-alpha-Ethinylestradiol 3-cyclopentyl ether; 17alpha-Ethynylestradiol 3-cyclopentyl ether; Eston; Estradiol-17-beta 3-cyclopentyl ether; Estrovis; Estrovis 4000; Estrovister; ethinyl estradiol 3-cyclopentyl ether; Plestrovis; Quilea; Quinestrolo; Quinestrolum

> <TYPES>
Organic Compound; Ether; Drug; Hormone Replacement Agent; Metabolite; Estrogen; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 80 86  0  0  0  0            999 V2000
    0.5504   -4.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -6.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748  -12.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4297  -11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678  -12.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788  -12.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919  -11.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777  -10.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158  -11.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942  -12.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204  -11.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -8.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384   -7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0285   -8.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -7.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187  -10.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082  -10.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -9.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -9.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -8.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -5.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707  -11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -7.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227  -11.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -3.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797  -10.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -8.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117  -10.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358  -10.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -8.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724   -7.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -5.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -8.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597  -10.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -6.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -0.2273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568  -11.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -8.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   -2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -9.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -4.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -8.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -7.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -5.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -9.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -6.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -4.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3875   -9.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -7.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527  -10.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -3.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344   -6.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -7.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -9.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -6.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007   -9.5697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -8.9566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 11  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 33 12  2  0  0  0  0
 33 13  1  0  0  0  0
 33 24  1  0  0  0  0
 34 19  2  0  0  0  0
 34 20  1  0  0  0  0
 34 25  1  0  0  0  0
 35 14  2  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 36 29  2  0  0  0  0
 37 26  2  0  0  0  0
 37 28  1  0  0  0  0
 38 21  2  0  0  0  0
 38 22  1  0  0  0  0
 39 15  2  0  0  0  0
 39 36  1  0  0  0  0
 40 24  1  0  0  0  0
 41 16  2  0  0  0  0
 41 35  1  0  0  0  0
 42 17  2  0  0  0  0
 42 39  1  0  0  0  0
 43 18  1  0  0  0  0
 44 28  1  0  0  0  0
 45 25  1  0  0  0  0
 46 27  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 44  1  0  0  0  0
 51 40  1  0  0  0  0
 52 43  1  0  0  0  0
 53 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 48  1  0  0  0  0
 56 47  1  0  0  0  0
 57 49  1  0  0  0  0
 58 23  1  0  0  0  0
 59 40  1  0  0  0  0
 60 50  2  0  0  0  0
 61 29  1  0  0  0  0
 61 42  1  0  0  0  0
 62 37  1  0  0  0  0
 62 41  1  0  0  0  0
 63 43  1  4  0  0  0
 63 54  2  0  0  0  0
 64 44  1  4  0  0  0
 64 55  2  0  0  0  0
 65 45  1  4  0  0  0
 65 56  2  0  0  0  0
 66 46  1  4  0  0  0
 66 53  2  0  0  0  0
 67 47  1  4  0  0  0
 67 51  2  0  0  0  0
 68 48  1  4  0  0  0
 68 57  2  0  0  0  0
 69 49  1  4  0  0  0
 69 52  2  0  0  0  0
 70 38  1  0  0  0  0
 71 50  1  0  0  0  0
 72 51  1  0  0  0  0
 73 52  1  0  0  0  0
 74 53  1  0  0  0  0
 75 54  1  0  0  0  0
 76 55  1  0  0  0  0
 77 56  1  0  0  0  0
 78 57  1  0  0  0  0
 79 30  1  0  0  0  0
 80 31  1  0  0  0  0
 80 79  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3067

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1N=C(O)C(CCCCN)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(CSSCC(N=C1O)C(O)=NC(CC1=CC2=CC=CC=C2N1)C(O)=N)N=C(O)C(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)

> <INCHI_KEY>
InChIKey=GAWXLRUZZFSQON-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
119.39597691354643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1130.483013278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C57H70N12O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[10-(4-aminobutyl)-6,9,12,15,18-pentahydroxy-4-{[1-(C-hydroxycarbonimidoyl)-2-(1H-indol-2-yl)ethyl]-C-hydroxycarbonimidoyl}-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-19-yl]-3-phenylpropanimidic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
8.166242900666663

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
1131.371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.2473812399600765

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8217248126682555

> <JCHEM_POLAR_SURFACE_AREA>
376.0600000000001

> <JCHEM_REFRACTIVITY>
320.79259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vapreotida

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3067

> <NAME>
Vapreotide

> <CAS>
103222-11-3

> <SYNONYMS>
BMY 41606; Octastatin; RC-160; Sanvar; Sanvar IR; Vapreotida; Vapreotide acetate; Vapreotidum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Antineoplastic Agent; Analgesic; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241205412D          

 29 35  0  0  0  0            999 V2000
    5.0924    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -1.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997    2.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3075

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC34

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3

> <INCHI_KEY>
InChIKey=RRKTZKIUPZVBMF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97516237087331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
394.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2(7),3,5,14-tetraen-9-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.611178804333333

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
394.4635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.238964946382097

> <JCHEM_PKA_STRONGEST_BASIC>
8.847883000497335

> <JCHEM_POLAR_SURFACE_AREA>
51.239999999999995

> <JCHEM_REFRACTIVITY>
107.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brucine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3075

> <NAME>
Brucine

> <CAS>
357-57-3

> <SYNONYMS>
(-)-brucine; 10,11-Dimethoxystrychnine; 10,11-Dimethystrychnine; 2,3-Dimethoxy-strychnine; 2,3-Dimethoxystrychnidin-10-one; 2,3-Dimethoxystrychnidine-10-one; 2,3-Dimethoxystrychnine; Brucin; Brucina; Brucine alkaloid; Brucinum; Dimethoxy strychnine; Indole alkaloid; Isobrucine; L-brucine

> <TYPES>
Organic Compound; Amine; Ether; Amide; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051414412D          

 24 24  0  0  0  0            999 V2000
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  4  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 23  6  1  0  0  0  0
 24  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3085

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC(O)=NCC1=CC(OC)=C(O)C=C1)=C(\[H])C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

> <INCHI_KEY>
InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01675691401633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.569273671333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
305.4119

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.936492384179012

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.107846886215265

> <JCHEM_PKA_STRONGEST_BASIC>
3.955217948324856

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
90.83909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capzasin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3085

> <NAME>
Capsaicin

> <CAS>
404-86-4

> <SYNONYMS>
(E)-8-Methyl-N-vanillyl-6-nonenamide(8cl); (E)8-methyl-N-vanillyl-6-Nonenamide; Axsain; E-Capsaicin; epsilon-Capsaicin; Isodecenoate; Isodecenoic acid; Isodecenoic acid vanillylamide; N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-trans-6-enamide; Styptysat; trans-8-Methyl-N-vanillyl-6-nonenamide; Transacin; Zostrix

> <TYPES>
Organic Compound; Amine; Ether; Amide; Food Toxin; Plant Toxin; Metabolite; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241205382D          

 25 28  0  0  0  0            999 V2000
    0.5633    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3091

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(=C)C2CCC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3

> <INCHI_KEY>
InChIKey=KEOQZUCOGXIEQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43284393540922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
352.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,14,16-pentol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.28841213233333374

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
352.4651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.03509417164079

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.064008824432658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9367789973172886

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
93.1468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,14,16-pentol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3091

> <NAME>
Grayanotoxin II

> <CAS>
4678-44-8

> <SYNONYMS>
(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol; Deacetylanhydroandromedotoxin; G-II

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

$$$$

  Mrv0541 02241205112D          

 35 39  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3102

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC(C1=CC=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O)C1=CC=C(C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32,34H,18H2

> <INCHI_KEY>
InChIKey=IUZFQERQUZLNKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.65789894715756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
526.077971871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H23BrO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl}-2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
7.274512572999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MASS>
527.405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.448755348772746

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11454320222375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0461914577672973

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
149.73979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromadiolone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3102

> <NAME>
Bromadiolone

> <CAS>
28772-56-7

> <SYNONYMS>
Boldo; Boot hill; Bromadiolon; Bromatrol; Bromodialone; Bromodiolone; Bromone; Bromore; Broprodifacoum; Canadien 2000; Contrac; Contrax; Eradic; MAKI; Rafix; Ratimus; Rotox; Sup'operats; Super-caid; Super-cald; Super-rozol; Temus; Topidion

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organobromide; Ester; Bromide Compound; Synthetic Compound

$$$$

  Mrv0541 02241205112D          

 34 39  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3104

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,33H,18-19H2

> <INCHI_KEY>
InChIKey=NZOWVZVFSVRNOR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.63775519780212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
444.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H24O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
7.628716932666667

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MASS>
444.5205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194762244174761

> <JCHEM_PKA_STRONGEST_BASIC>
-5.523886162480479

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
143.7881

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenacoum

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3104

> <NAME>
Difenacoum

> <CAS>
56073-07-5

> <SYNONYMS>
Difenakum; Diphenacoum; Neosorexa; Neosorexa PP580; Ratak

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ester; Synthetic Compound

$$$$

  Mrv0541 09101416192D          

 21 23  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3105

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

> <INCHI_KEY>
InChIKey=DQDAYGNAKTZFIW-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.914445464561418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.735323604666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
280.3178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.665005388218269

> <JCHEM_PKA_STRONGEST_BASIC>
-6.881926643193993

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenprocoumon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3105

> <NAME>
Phenprocoumon

> <CAS>
435-97-2

> <SYNONYMS>
3-(1'-Phenyl-propyl)-4-oxycoumarin; 3-(1-Phenylpropyl)-4-hydroxycoumarin; 3-(alpha-Ethylbenzyl)-4-hydroxycoumarin; 3-(alpha-Phenylpropyl)-4-hydroxycoumarin; 4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one; 4-Hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one; Falithrom; Fenprocumon; Fenprocumone; Marcoumar; Marcumar; Phenprocoumarol; Phenprocoumarole; Phenprocoumone; Phenprocoumonum; Phenprocumone

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Drug; Anticoagulant; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08251414102D          

 12 13  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3108

> <DATABASE_NAME>
t3db

> <SMILES>
C1CCC(NC1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2

> <INCHI_KEY>
InChIKey=MTXSIJUGVMTTMU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.70918586087635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.115698458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(piperidin-2-yl)pyridine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2240554203333331

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
162.2316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.287684178209366

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
48.961299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anabasine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3108

> <NAME>
Anabasine

> <CAS>
13078-04-1

> <SYNONYMS>
(+-)-Anabasine; (+/-)-Anabasine; (-)-2-(3'-Pyridyl)piperidine; (-)-Anabasine; (S)-3-(2-Piperidinyl)pyridine; 2-(3'-Pyridyl) piperidine; 2-(3-Pyridinyl)piperidine; 3-(2-Piperidinyl)pyridine; Anabasin; Anabazin; DL-Anabasine; L-3-(2'-Piperidyl)pyridine; Neonicotine; Neonikotin; S-(-)-Anabasine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09061400042D          

 14 14  0  0  1  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  1  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  6  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
  8 12  1  6  0  0  0
  9 13  1  1  0  0  0
 10 14  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3224

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.63966951435306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
156.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
156.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3224

> <NAME>
Menthol

> <CAS>
2216-51-5

> <SYNONYMS>
(-)-(1R,3R,4S)-Menthol; (-)-menthol; (-)-Menthyl alcohol; (-)-trans-p-Menthan-cis-ol; (1alpha,2beta,5alpha)-5-Methyl-2(1-methylethyl)cyclohexanol; (1R)-(-)-Menthol; (1R,2S,5R)-(-)-menthol; (1R,3R,4S)-(-)-Menthol; (1R-(1-alpha,2-beta,5-alpha))-5-Methyl-2-(1-methylethyl)cyclohexanol; (R)-(-)-Menthol; 1-Menthol; 2-Isopropyl-5-methylcyclohexanol; 5-Methyl-2-(1-methylethyl)cyclohexanol; 5-methyl-2-propan-2-ylcyclohexan-1-ol; D-(-)-Menthol; Hexahydrothymol; L-(-)-Menthol; L-Menthol; Levomenthol; Levomentholum; Levomentol; Menthacamphor; Menthomenthol; p-Menthan-3-ol; Peppermint camphor; U.S.p. Menthol

> <TYPES>
Organic Compound; Drug; Food Toxin; Plant Toxin; Antipruritic; Metabolite; Fragrance Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 02241204212D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0310

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=LVKZSFMYNWRPJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.767879890368281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
201.961115507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7AsO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylarsonic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9284000000000003

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
202.0396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784724146536238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.459947007756358

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.046400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylarsonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0310

> <NAME>
Benzenearsonic acid

> <CAS>
98-05-5

> <SYNONYMS>
Benzenearsonate; Monophenylarsonic acid; PhAsO(OH)2; Phenylarsonic acid

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

$$$$

  Mrv0541 10301415012D          

 39 42  0  0  0  0            999 V2000
   -0.6379   -3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250   -2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7826    2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3538   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7827   -2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3233

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3

> <INCHI_KEY>
InChIKey=LJGMGXXCKVFFIS-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.93076541170208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
540.490631292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H64O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl decanoate

> <ALOGPS_LOGP>
9.51

> <JCHEM_LOGP>
11.366530943

> <ALOGPS_LOGS>
-7.86

> <JCHEM_MASS>
540.9029

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
166.60189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl decanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3233

> <NAME>
CE(10:0)

> <CAS>
1183-04-6

> <SYNONYMS>
3b-(Decanoyloxy)-5-cholestene; 5-Cholesten-3b-ol caprate; Cholest-5-en-3b-ol caprate; Cholesterol 3-decanoate; Cholesterol 3-decanoic acid; Cholesterol caprate; Cholesterol decanoate; Cholesterol decanoic acid; Cholesterol N-decylate; Cholesteryl caprate; Cholesteryl caprinate; Cholesteryl decanoate; Cholesteryl decanoic acid; Cholesteryl decylate; Cholesteryl N-decylate; Decanoic acid cholesteryl ester

> <TYPES>
Organic Compound; Food Toxin; Antifungal Agent; Metabolite; Fragrance Toxin; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205122D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3426

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.283627261818248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
58.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.242000562666666

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
58.1222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.206200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3426

> <NAME>
n-Butane

> <CAS>
106-97-8

> <SYNONYMS>
A 21 (lowing agent); BNG; Bu-gas; BUT; Butane; Butane (NF); Butane pure; Butanen; Butanes fuel for micro torch; Butani; Butyl hydride; Diethyl; e 943a; e-943a; e943a; Freon 600; HC 600 (hydrocarbon); Liquefied petroleum gas; LPG; Methylethylmethane; N-butan; N-Butane; N-butane; N-C4H10; NBU; R 600 (alkane); R-600; SBU; Sec-butyl group; UNK

> <TYPES>
Organic Compound; Gasoline Additive/Component; Vapour; Food Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3427

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

> <INCHI_KEY>
InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.184882226986751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
58.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.084450994

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
58.1222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3427

> <NAME>
Isobutane

> <CAS>
75-28-5

> <SYNONYMS>
(CH3)2CH-CH3; 1,1-Dimethylethane; 2-methyl-isobutane-Propane; 2-methyl-Propane; 2-Methylpropane; e943b; I-butane; Isobutane (NF); Methylpropane; R-600a; Tert-butane; Trimethylmethane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Vapour; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3429

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.088682197750103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.5290196590000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
72.1488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
24.754800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3429

> <NAME>
Isopentane

> <CAS>
78-78-4

> <SYNONYMS>
(CH3)2CH-CH2-CH3; 1,1,2-Trimethylethane; 1,1-dimethylpropane; 2-Methylbutane; Dimethylethylmethane; Ethyldimethylmethane; Exxsol isopentane; Iso-C5H12; Iso-pentane; Isoamylhydride; Methylbutane; R-601a

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3434

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=CXOWYJMDMMMMJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.864903737492108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
100.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylpentane

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.273635444

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
100.2019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.8309

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3434

> <NAME>
2,2-Dimethylpentane

> <CAS>
590-35-2

> <SYNONYMS>
Trimethyl-propylmethane

> <TYPES>
Organic Compound; Solvent; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051414352D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3440

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.415209427311417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.020275222666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.6102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3440

> <NAME>
Octane

> <CAS>
111-65-9

> <SYNONYMS>
N-Octane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205122D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3441

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=JVSWJIKNEAIKJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.184383289014466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptane

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3441

> <NAME>
2-Methylheptane

> <CAS>
592-27-8

> <SYNONYMS>
Dimethylhexane; Isooctane; Methylheptane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Industrial/Workplace Toxin; Natural Compound; Synthetic Compound

$$$$

  Mrv0541 09051417092D          

 14 15  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0026

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

> <INCHI_KEY>
InChIKey=HFACYLZERDEVSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.051559342173597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminophenyl)aniline

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9626192699999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
184.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.725509549814546

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
60.59500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0026

> <NAME>
Benzidine

> <CAS>
92-87-5

> <SYNONYMS>
4'-Amino[1,1'-biphenyl]-4-ylamine; 4, 4'-Biphenylenediamine; 4,4'-Bianiline; 4,4'-Biphenyldiamine; 4,4'-Biphenylenediamine; 4,4'-Diamino-1,1'-biphenyl; 4,4'-Diaminobiphenyl; 4,4'-Diaminodiphenyl; 4,4'-Diphenylenediamine; Benzidin; Biphenyl -4,4'-ylenediamine; Fast Corinth Base B; p,p'-Bianiline; p,p'-Diaminobiphenyl; p,p'-Dianiline; p,p-Bianiline; p-Diaminodiphenyl; [1,1'-Biphenyl]-4,4'-diamine; {[1,} 1'-Biphenyl]-4,4'-diamine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400432D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3442

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=LAIUFBWHERIJIH-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06741375657294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylheptane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylheptane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3442

> <NAME>
3-Methylheptane

> <CAS>
589-81-1

> <SYNONYMS>
2-Ethylhexane; 3-Methyl-(S)-Heptane; 3-Methyl-Heptane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3448

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=UWNADWZGEHDQAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.92520560812314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylhexane

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7051760853333335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethylhexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3448

> <NAME>
2,5-Dimethylhexane

> <CAS>
592-13-2

> <SYNONYMS>
BIIsobutyl; DIIsobutyl

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416272D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3449

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=KUMXLFIBWFCMOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.763483157085066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylhexane

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
3.718204109

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl hexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3449

> <NAME>
3,3-Dimethylhexane

> <CAS>
563-16-6

> <SYNONYMS>
3,3-DIMETHYL HEXANE; 3,3-Dimethyl-Hexane; Hexane, 3,3-dimethyl- (8CI)(9CI); Sulfuric acid, monoethyl ester, potassium salt

> <TYPES>
Organic Compound; Gasoline Additive/Component; Food Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3455

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3

> <INCHI_KEY>
InChIKey=OKVWYBALHQFVFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.55718263964254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,3-trimethylpentane

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.560654540333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,3-trimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3455

> <NAME>
2,3,3-Trimethylpentane

> <CAS>
560-21-4

> <SYNONYMS>
2,3,3-Trimethyl-pentane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3456

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3

> <INCHI_KEY>
InChIKey=RLPGDEORIPLBNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.65397703897788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trimethylpentane

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.547626516666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.452999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trimethylpentane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3456

> <NAME>
2,3,4-Trimethylpentane

> <CAS>
565-75-3

> <SYNONYMS>
2,3,4-Trimethyl-pentane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3457

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3

> <INCHI_KEY>
InChIKey=OMMLUKLXGSRPHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.386660231946024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3,3-tetramethylbutane

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.416132995333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
114.2285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.2536

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethylbutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3457

> <NAME>
2,2,3,3-Tetramethylbutane

> <CAS>
594-82-1

> <SYNONYMS>
Hexamethylethane; Tetramethylbutane

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

  5  4  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
M  END
> <DATABASE_ID>
T3D3459

> <DATABASE_NAME>
t3db

> <SMILES>
CCC=CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
InChIKey=QMMOXUPEWRXHJS-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.58835633935168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
70.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pent-2-ene

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.324647571

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
70.1329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pentene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3459

> <NAME>
2-Pentene

> <CAS>
109-68-2

> <SYNONYMS>
(2E)-2-Pentene; (E)-2-Pentene; .beta.-n-amylene; b-n-amylene; Beta-n-amylene; Methylbut-1-ene; Methylethylethylene; Pent-2-ene; S-methylethylethylene; SYM-methylethylethylene; trans-2-Pentene; Trans-beta-amylene; Trans-beta-n-amylene; trans-Pent-2-ene

> <TYPES>
Organic Compound; Gasoline Additive/Component; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051416262D          

  6  5  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3470

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3

> <INCHI_KEY>
InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.570891056556807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethenyl acetate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.42722274166666663

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MASS>
86.0892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.115731896678664

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
21.105000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3470

> <NAME>
Ethenyl acetate

> <CAS>
108-05-4

> <SYNONYMS>
CH3CO2CH=CH2; Ethenyl acetate, 9CI; Ethenyl acetic acid; Everflex 81L; Unocal 76 Res 6206; Unocal 76 Res S-55; VAC; Vinile; Vinnapas A 50; Vinyl acetate; Vinyl ester of acetic acid; Vinyle

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Ester; Pollutant; Food Toxin; Metabolite; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205132D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3474

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC(=CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

> <INCHI_KEY>
InChIKey=PLRACCBDVIHHLZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.0198709261667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
173.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.3504199783333335

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
173.2542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.536230596709382

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
57.4697

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MPTP

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3474

> <NAME>
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

> <CAS>
28289-54-5

> <SYNONYMS>
1,2,3,6-Tetrahydro-1-methyl-4-phenylpyridine; MPTP; N-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Amine; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09051415062D          

 18 19  0  0  0  0            999 V2000
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  4  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3476

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSC1=CC2=C(C=C1)N=C(N2)N=C(O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95073341615103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]methoxycarboximidic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.66263788551004

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
265.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.959344388173857

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.484377070600749

> <JCHEM_PKA_STRONGEST_BASIC>
2.1946872909614012

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
74.03309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
albendazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3476

> <NAME>
Albendazole

> <CAS>
54965-21-8

> <SYNONYMS>
(5-(Propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester; 5-(Propylthio)-2-carbomethoxyaminobenzimidazole; Abentel; ABZ; Acure; Adazol; AL; Albendazol; Albendazolum; Albenza; Band; Bandy; Bazole; Ben-A; Benrod; Bentil; Benzol; Benzole; Bevindazol; Biwom; Bruzol; Buxol; Cental; Champs; Ciclopar; Cidazole; Clearworm; Dalben; Despar; Eskazole; O-Methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate; Proftril; Ricobendazole; Rycobendazole; Valbazen; Zentel; Zolben

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Tubulin Modulator; Metabolite; Anthelmintic; Anticestodal Agent; Antiprotozoal Agent; Synthetic Compound

$$$$

  Mrv0541 09051415012D          

 18 17  0  0  0  0            999 V2000
    0.5230    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  4  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3491

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)(COC(O)=N)COC(O)=NC(C)C

> <INCHI_IDENTIFIER>
InChI=1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

> <INCHI_KEY>
InChIKey=OFZCIYFFPZCNJE-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80942482989036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
260.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-methyl-2-({[(propan-2-yl)-C-hydroxycarbonimidoyl]oxy}methyl)pentyl]oxy}carboximidic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.5925345488256942

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
260.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.411888937659686

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8509120157543597

> <JCHEM_PKA_STRONGEST_BASIC>
11.717400744138397

> <JCHEM_POLAR_SURFACE_AREA>
95.13000000000001

> <JCHEM_REFRACTIVITY>
79.0969

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carisoprodol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3491

> <NAME>
Carisoprodol

> <CAS>
78-44-4

> <SYNONYMS>
(+-)-2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate; (1-Methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester; (RS)-2-{[(aminocarbonyl)oxy]methyl}-2-methylpentyl isopropylcarbamate; 2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate; 2-Methyl-2-propyltrimethylene carbamate isopropylcarbamate; Carbamic acid 2-isopropylcarbamoyloxymethyl-2-methyl-pentyl ester; Carisoma; Carisoprodate; Carisoprodatum; Carisoprodolum; Gencari; Genesafe; Hiranin; Isobamate; Isomeprobamate; Isopropyl meprobamate; Isopropylmeprobamate; Isoprotane; Isoprothane; Listaflex; N-Isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate; Sanoma; Soma; Someprobamate; Tensaprin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Carbamate; Drug; Muscle Relaxant; Muscle Relaxant, Central; Metabolite; Muscle Relaxant, Skeletal; Synthetic Compound; Neuromuscular Agent

$$$$

  Mrv0541 02241205142D          

 16 16  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3503

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

> <INCHI_KEY>
InChIKey=PNVJTZOFSHSLTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.221358266452825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
278.020022238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15O3PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3-methyl-4-(methylsulfanyl)phenyl phosphorothioate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.8032449059999998

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
278.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
73.66740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl O-3-methyl-4-(methylsulfanyl)phenyl phosphorothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3503

> <NAME>
Fenthion

> <CAS>
55-38-9

> <SYNONYMS>
4-Methylmercapto-3-methylphenyl dimethyl thiophosphate; Mercaptophos; MPP; O,O-Dimethyl O-4-(methylmercapto)-3-methylphenyl phosphorothioate; O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate; O,O-Dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate; O,O-Dimethyl-O-4-(methylmercapto)-3-methylphenyl thiophosphate; Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester

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

$$$$

  Mrv0541 09051415102D          

 24 25  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3517

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(O)=N)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

> <INCHI_KEY>
InChIKey=SGUAFYQXFOLMHL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28609172919796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
328.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzene-1-carboximidic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.9920509179152353

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
328.4055

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.408431066697265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690240950238658

> <JCHEM_PKA_STRONGEST_BASIC>
10.124360224569804

> <JCHEM_POLAR_SURFACE_AREA>
96.57000000000001

> <JCHEM_REFRACTIVITY>
105.6518

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dilevalol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3517

> <NAME>
Labetalol

> <CAS>
36894-69-6

> <SYNONYMS>
3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol; 5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide; Albetol; Labetalolum; Labetolol; Latol; Normadate; Normodyne; Trandate

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Sympatholytic; Sympathomimetic; Antihypertensive Agent; Adrenergic alpha-Antagonist; Metabolite; Adrenergic beta-Antagonist; Synthetic Compound; Adrenergic alpha-1 Receptor Antagonist

$$$$

  Mrv0541 09061400242D          

 25 26  0  0  0  0            999 V2000
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3526

> <DATABASE_NAME>
t3db

> <SMILES>
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

> <INCHI_KEY>
InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.99876740934375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
340.189926032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.322452181

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
340.4195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523837671355

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
120.5294

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentamidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3526

> <NAME>
Pentamidine

> <CAS>
100-33-4

> <SYNONYMS>
1,3-Bis(4-amidinophenoxy)pentane; 1,5-Bis(4-amidinophenoxy)pentane; 4, 4'-Diamidinodiphenoxypentane; 4,4'-(1,5-Pentanediylbis(oxy))bis-benzenecarboximidamide; 4,4'-(Pentamethylenedioxy)dibenzamidine; 4,4'-Diamidinodiphenoxypentane; NebuPent; P,P'-(pentamethylenedioxy)dibenzamidine; Pentacarinat; Pentacrinat; Pentam; Pentam 300; Pentamide; Pentamidin; Pentamidina; Pentamidindiisetionat; Pentamidine Isethionate; Pentamidinum; Pneumopent; PNT

> <TYPES>
Organic Compound; Amine; Ether; Amide; Drug; Antifungal Agent; Metabolite; Trypanocidal Agent; Antiprotozoal Agent; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

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   10.1488    7.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7900    4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0679    6.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9692    8.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    7.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6466    6.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
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 85 56  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3529

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)CCCCC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)

> <INCHI_KEY>
InChIKey=WQVJHHACXVLGBL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
128.8974247003323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1202.749927302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H98N16O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-6-methyloctanimidic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.766474789000002

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
1203.4767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
3.093761510417814

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.67417905918711

> <JCHEM_POLAR_SURFACE_AREA>
529.0500000000003

> <JCHEM_REFRACTIVITY>
318.95419999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-6-methyloctanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3529

> <NAME>
Polymyxin B Sulfate

> <CAS>
1405-20-5

> <SYNONYMS>
Aerosporin; Metamyxin; Polimixina B; Polomyxin B; Poly-Rx; Polyfax; Polymixin B sulfate; Polymixin B sulphate; Polymyxin b; Polymyxin b sulfate; Polymyxin B sulfate; Polymyxin B sulfate salt; Polymyxin b sulfic acid; Polymyxin b sulphate; Polymyxin B sulphate; Polymyxin B sulphate salt; Polymyxin b sulphic acid; Polymyxin-B-Sulfat; Polymyxine b; Polymyxine B (sulfate de); Polymyxini B sulfas; Polymyxinum B; Polyxx

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anti-Bacterial Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101416202D          

118127  0  0  1  0            999 V2000
   -0.9106    5.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -5.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3543

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CC(C)C)(NC)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]2([H])C3=CC(OC4=C(Cl)C=C(C=C4)[C@@]1([H])O)=C(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@@]1([H])C[C@](C)(N)[C@]([H])(O)[C@]([H])(C)O1)C(OC1=C(Cl)C=C(C=C1)[C@@]([H])(O)[C@]1([H])N=C(O)[C@]([H])(N=C2O)C2=CC(=C(O)C=C2)C2=C(C=C(O)C=C2O)[C@]([H])(N=C1O)C(O)=O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1

> <INCHI_KEY>
InChIKey=MYPYJXKWCTUITO-LYRMYLQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
139.86762806107882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
1447.430199787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C66H75Cl2N9O24

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,15-dichloro-2,18,20,23,26,32,35,37,42,44-decahydroxy-19-{[(2R)-1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-(C-hydroxycarbonimidoylmethyl)-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
4.5592250543333295

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
1449.254

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.3836765944272136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9270654208493188

> <JCHEM_POLAR_SURFACE_AREA>
552.4200000000002

> <JCHEM_REFRACTIVITY>
360.6752999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vancomycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3543

> <NAME>
Vancomycin

> <CAS>
1404-90-6

> <SYNONYMS>
COVANC; Vancocin; Vancoled; Vancomicina; Vancomycin HCL; Vancomycine; Vancomycinum

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Anti-Bacterial Agent; Metabolite; Glycopeptide Antibacterial; Synthetic Compound

$$$$

  Mrv0541 08251414102D          

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    2.2418    2.8905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7003    0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0809   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.7432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9743   -1.6689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7045   -1.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1667    0.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9490   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.4485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3452    1.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6445    0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    0.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -1.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -2.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744   -0.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    0.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    0.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -3.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -3.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -3.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -0.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -1.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951   -2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -1.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    1.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -0.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    1.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -2.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    1.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.3822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
 16  2  1  1  0  0  0
 16  5  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23  8  1  0  0  0  0
 23 21  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  6  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 11  1  0  0  0  0
 31 16  1  1  0  0  0
 32 17  1  6  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 22  2  0  0  0  0
 39 25  1  0  0  0  0
 40 13  1  4  0  0  0
 40 33  2  0  0  0  0
 41 12  1  4  0  0  0
 41 36  2  0  0  0  0
 42 26  1  0  0  0  0
 42 28  2  0  0  0  0
 43 24  1  0  0  0  0
 43 37  2  0  0  0  0
 44 25  1  0  0  0  0
 44 34  2  0  0  0  0
 45 23  1  0  0  0  0
 45 38  1  0  0  0  0
 46 29  2  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 47 35  2  0  0  0  0
 48 14  1  0  0  0  0
 48 27  1  0  0  0  0
 48 39  1  0  0  0  0
 18 49  1  1  0  0  0
 50 19  1  0  0  0  0
 20 51  1  1  0  0  0
 28 52  1  4  0  0  0
 29 53  1  4  0  0  0
 54 30  2  0  0  0  0
 55 30  1  0  0  0  0
 56 33  1  0  0  0  0
 34 57  1  4  0  0  0
 35 58  1  4  0  0  0
 59 36  1  0  0  0  0
 37 60  1  4  0  0  0
 61 39  2  0  0  0  0
 63 15  1  0  0  0  0
 63 38  1  0  0  0  0
 63 62  2  0  0  0  0
 16 64  1  1  0  0  0
 17 65  1  1  0  0  0
 18 66  1  1  0  0  0
 20 67  1  6  0  0  0
 24 68  1  6  0  0  0
 25 69  1  1  0  0  0
 26 70  1  1  0  0  0
 27 71  1  1  0  0  0
 31 72  1  6  0  0  0
 32 73  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3587

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(O)[C@]([H])(C)[C@]1([H])N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@]([H])(CC(O)=O)N=C(O)[C@]2([H])CS(=O)C3=C(C[C@]([H])(N=C1O)C(O)=NCC(O)=N[C@]([H])(C(O)=NCC(O)=N2)[C@@]([H])(C)CC)C1=C(N3)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t16-,17-,18-,20+,24+,25-,26-,27-,31-,32-,63?/m0/s1

> <INCHI_KEY>
InChIKey=OFILNAORONITPV-BZTWOJTESA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
86.3187176813503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_EXACT_MASS>
903.343268139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H53N9O14S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-2,8,11,14,22,30,33,36,39-nonahydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-5,27-dioxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-2,11,14,18(26),19(24),20,22,29,32,35,38-undecaen-4-yl]acetic acid

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.07019827133333377

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
903.955

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.059947950039078

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6424904898324795

> <JCHEM_POLAR_SURFACE_AREA>
379.29

> <JCHEM_REFRACTIVITY>
221.5929000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epsilon-amanitin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3587

> <NAME>
epsilon-Amanitin

> <CAS>
21705-02-2

> <SYNONYMS>
e-Amantin

> <TYPES>
Organic Compound; Amine; Amide; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205442D          

  8  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3601

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

> <INCHI_KEY>
InChIKey=CWLKGDAVCFYWJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.220741912633219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
109.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminophenol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MASS>
109.1259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.821308935733166

> <JCHEM_PKA_STRONGEST_BASIC>
4.016383168078729

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
m-aminophenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3601

> <NAME>
3-Aminophenol

> <CAS>
591-27-5

> <SYNONYMS>
-hydroxybenzenamine; 1-Amino-3-hydroxybenzene; 3-Amino-1-hydroxybenzene; 3-Hydroxyaniline; 3-Hydroxyanilinel AC; 3-Hydroxybenzenamine; Basf ursol eg; Fouramine eg; Fourrine 65; Fourrine eg; Furro eg; Futramine eg; M-aminofenol; M-aminophenol; M-hydroxyaminobenzene; M-hydroxyaniline; M-hydroxyphenylamine; Nako teg; Pelagol eg; Renal eg; Rodinal; Tertral eg; Ursol eg

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Amine; Cosmetic Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 09061400392D          

 28 30  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  4  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  2  0  0  0  0
 28 10  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3605

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC2=C(Cl)C=C(C(O)=NC(CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)

> <INCHI_KEY>
InChIKey=RWQKHEORZBHNRI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19472084918062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
403.08226502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18ClNO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
5.430660071

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
403.813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.640733779804922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.264727684566722

> <JCHEM_PKA_STRONGEST_BASIC>
0.13720301155653636

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000003

> <JCHEM_REFRACTIVITY>
102.29169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)(hydroxy)methylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3605

> <NAME>
Ochratoxin A

> <CAS>
303-47-9

> <SYNONYMS>
Antibiotic 9663; N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine, 9CI; Ochratoxin a; Ochratoxin a-bsa conjugate from aspergillus ochraceus; OTA; Phenylalanine - ochratoxin a

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400392D          

 27 29  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  4  0  0  0
 21 18  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3606

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
InChIKey=DAEYIVCTQUFNTM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.005473099985096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.826615394666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
369.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.172928267803741

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2527782751270506

> <JCHEM_PKA_STRONGEST_BASIC>
0.5748375754805336

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000003

> <JCHEM_REFRACTIVITY>
97.48689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3606

> <NAME>
Ochratoxin B

> <CAS>
4825-86-9

> <SYNONYMS>
2-[(8-Hydroxy-3-methyl-1-oxoisochroman-7-carbonyl)amino]-3-phenylpropionic acid; N-[(8-Hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl)carbonyl]phenylalanine

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400392D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 20  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3607

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)

> <INCHI_KEY>
InChIKey=BPZZWRPHVVDAPT-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.617262407048784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.113565148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22ClNO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.933362081666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
431.866

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.278004850391648

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.664556822996618

> <JCHEM_PKA_STRONGEST_BASIC>
0.2647305937257396

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
111.80939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3607

> <NAME>
Ochratoxin C

> <CAS>
4865-85-4

> <SYNONYMS>
Ochratoxin a ethyl ester

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241205462D          

 75 77  0  0  0  0            999 V2000
   -6.9090    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    3.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    7.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3412    7.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587    6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5491    6.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5171    7.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8940    7.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4722    6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2709    6.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4916    7.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2903    7.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9134    8.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371    8.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4484    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962    9.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2121    9.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8643    8.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3234    9.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0870   10.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983   11.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5460   11.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9619   11.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142   10.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3778   11.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0301   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7937   11.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9050   11.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6686   12.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2527   12.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4891   12.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0732   12.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4210   12.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6574   12.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8800   14.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   13.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642   14.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5892   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7824   11.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3666   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   10.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3803    9.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6167    9.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    9.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054    8.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    8.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8394   10.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   10.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   11.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7393    9.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3661    8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 14  1  4  0  0  0
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 20 21  2  0  0  0  0
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 24 25  1  0  0  0  0
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 31 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  2  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 51 53  1  0  0  0  0
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 56 57  2  0  0  0  0
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 60 61  2  0  0  0  0
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 66 67  2  0  0  0  0
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 35 73  1  0  0  0  0
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 73 75  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3608

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(C)NC(=O)C(=C)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16-,28-25-

> <INCHI_KEY>
InChIKey=OWHASZQTEFAUJC-KHZAZHPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
109.3575693812281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
1044.52803244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H72N10O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
-1.3301692227463957

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
1045.1873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6523525139223034

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048981137306651

> <JCHEM_PKA_STRONGEST_BASIC>
10.84392985510476

> <JCHEM_POLAR_SURFACE_AREA>
363.36999999999995

> <JCHEM_REFRACTIVITY>
276.20800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{3-[(diaminomethylidene)amino]propyl}-8-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3608

> <NAME>
Microcystin-YR

> <CAS>
101064-48-6

> <SYNONYMS>
3-tyrosyl-5-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-tyrosine-5-L-arginine; cyanoginosin LA 3-L-tyrosyl-5-L-arginine; Cyanoginosin YR; Cyanoginosin-YR; Microcystin YR; Microcystin-yr

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205472D          

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M  END
> <DATABASE_ID>
T3D3616

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CC1=CC=CC=C1)C(C)C=C(C)C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(=CC)N(C)C(=O)CCC(NC(=O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8+

> <INCHI_KEY>
InChIKey=IXBQSRWSVIBXNC-ANPQUZCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.05616351277486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
824.44324018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H60N8O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-1.234330456315228

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
824.9627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6993859409472005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0955487389992187

> <JCHEM_PKA_STRONGEST_BASIC>
10.845274204744426

> <JCHEM_POLAR_SURFACE_AREA>
284.93999999999994

> <JCHEM_REFRACTIVITY>
220.68680000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3616

> <NAME>
Nodularin-R

> <CAS>
118399-22-7

> <SYNONYMS>
Cyclo((Z)-2,3-didehydro-N-methyl-2-aminobutanoyl-erythro-3-methyl-D-beta-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-gamma-glutamyl); Cyclo(L-arginyl-(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-4,6-decadienoyl-D-gamma-glutamyl-(2Z)-2-(methylamino)-2-butenoyl-(3S)-3-methyl-D-beta-aspartyl); Nodularin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Bacterial Toxin; Microcystin; Natural Compound

$$$$

  Mrv0541 02241205452D          

 21 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    0.1444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0833   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3619

> <DATABASE_NAME>
t3db

> <SMILES>
N.CCCCCCCCCCCCOCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O5S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);1H3

> <INCHI_KEY>
InChIKey=OPVLOHUACNWTQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86759187791367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.207943861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H33NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(dodecyloxy)ethoxy]sulfonic acid amine

> <JCHEM_LOGP>
4.369881525666667

> <JCHEM_MASS>
327.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6606806173214803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140790522749857

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
79.97819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecyloxy)ethoxysulfonic acid amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3619

> <NAME>
Ammonium laureth sulfate

> <CAS>
32612-48-9

> <SYNONYMS>
Ammonium laureth sulfic acid; Ammonium laureth sulphate; Ammonium laureth sulphic acid; Ammonium laureth-12 sulfate; Ammonium laureth-5 sulfate; Ammonium laureth-7 sulfate; Ammonium laureth-9 sulfate; Ammonium lauryl ether sulfate; Ammonium polyethylene glycol (450) lauryl ether sulfate; Ammonium polyoxyethylene (12) lauryl ether sulfate; Ammonium polyoxyethylene (5) lauryl ether sulfate; Ammonium polyoxyethylene (7) lauryl ether sulfate; PEG-(1-4) Lauryl ether sulfate, ammonium salt; PEG-12 Lauryl ether sulfate ammonium salt; PEG-5 Lauryl ether sulfate ammonium salt; PEG-7 Lauryl ether sulfate ammonium salt; PEG-9 Lauryl ether sulfate ammonium salt; Polyethylene glycol (5) lauryl ether sulfate ammonium salt; Polyethylene Glycol (7) Lauryl Ether Sulfate Ammonium Salt; Polyethylene glycol 450 lauryl ether sulfate ammonium salt; Polyethylene glycol 600 lauryl ether sulfate ammonium salt; Polyethylene glycol lauryl ether sulfate ammonium salt; Polyoxyethylene (1-4) lauryl ether sulfate ammonium salt; Polyoxyethylene (12) lauryl ether sulfate ammonium salt; Polyoxyethylene (5) lauryl ether sulfate ammonium salt; Polyoxyethylene (7) lauryl ether sulfate ammonium salt; Polyoxyethylene (9) lauryl ether sulfate ammonium salt; Sodium lauryl ether sulfate

> <TYPES>
Organic Compound; Ether; Ester; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 18 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8129   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2419    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9399   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1149    0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3620

> <DATABASE_NAME>
t3db

> <SMILES>
N.CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);1H3

> <INCHI_KEY>
InChIKey=BTBJBAZGXNKLQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.489239481944583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
283.181729111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H29NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid amine

> <JCHEM_LOGP>
4.4168570339999995

> <JCHEM_MASS>
283.428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3620

> <NAME>
Ammonium lauryl sulfate

> <CAS>
2235-54-3

> <SYNONYMS>
Ammonium dodecyl sulfate; Ammonium lauryl sulfate solution; Ammonium lauryl sulfic acid; Ammonium lauryl sulphate; Ammonium lauryl sulphic acid; Dodecyl sulfate ammonium salt

> <TYPES>
Organic Compound; Ester; Cosmetic Toxin; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 27 28  0  0  0  0            999 V2000
    0.3321   -7.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -6.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -6.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -5.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -5.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -7.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2340   -4.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -4.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -5.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -6.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253   -7.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -6.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -5.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -6.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734   -5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -4.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2596   -4.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3625

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1(NC(=O)NCNC(=O)NC2(CO)NC(=O)NC2=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N8O8/c20-1-10(4(22)14-8(26)18-10)16-6(24)12-3-13-7(25)17-11(2-21)5(23)15-9(27)19-11/h20-21H,1-3H2,(H2,12,16,24)(H2,13,17,25)(H2,14,18,22,26)(H2,15,19,23,27)

> <INCHI_KEY>
InChIKey=GAZOQRUEIUBTNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.239116765366575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
388.109109528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N8O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-4.788955356333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
388.2935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.915975890440257

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.546263850691988

> <JCHEM_POLAR_SURFACE_AREA>
239.11999999999998

> <JCHEM_REFRACTIVITY>
79.4421

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1-[({[4-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoyl}amino)methyl]urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3625

> <NAME>
Imidazolidinyl urea

> <CAS>
39236-46-9

> <SYNONYMS>
Germall 115; Imidurea

> <TYPES>
Organic Compound; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 13 13  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3627

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(CO)C(=O)N(CO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=WSDISUOETYTPRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86701244276249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.1613403473333332

> <ALOGPS_LOGS>
0.21

> <JCHEM_MASS>
188.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.231637093605908

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62597593189411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2501427340464657

> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001

> <JCHEM_REFRACTIVITY>
42.25030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dmdm hydantoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3627

> <NAME>
1,3-Dimethylol-5,5-dimethylhydantoin

> <CAS>
6440-58-0

> <SYNONYMS>
1,3-Bis(hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione; 1,3-Bis(hydroxymethyl)-5,5-dimethylhydantoin; 1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione; 1,3-Di(hydroxymethyl)-5,5-dimethylhydantoin; 1,3-dimethylol-5,5-dimethyl-hydantoin; Dantoin dmdmh 55; Dantoin-DMDMH; Dimethylol-5,5-dimethylhydantoin; DMDM hydantoin; Dmdmh; Dmdmh 55; Glycoserve-DMDMH; Glydant

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205452D          

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8523    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
T3D3633

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].C[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H

> <INCHI_KEY>
InChIKey=FVEWVVDBRQZLSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17782683823759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
360.166328999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H29ClN2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)dimethyl[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]azanium chloride

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-8.766845225805078

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
360.832

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.937182873654908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.996247313241383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742205204363943

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
90.08030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)dimethyl[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]azanium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3633

> <NAME>
Quaternium-22

> <CAS>
51812-80-7

> <SYNONYMS>
3-(D-Gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride; g-Gluconamidopropyl dimethyl 2-hydroxyethyl ammonium chloride; gamma-Gluconamidopropyl dimethyl 2-hydroxyethyl ammonium chloride; N-(2-Hydroxyethyl)-N,N-dimethyl-3-{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino}-1-propanaminium chloride

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 14 14  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3652

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=NIQCNGHVCWTJSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.39433544792789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
194.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.980199744

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6480462547141626

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
50.10860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3652

> <NAME>
Dimethyl phthalate

> <CAS>
131-11-3

> <SYNONYMS>
1, 2-Benzenedicarboxylic acid dimethyl ester; 1,2-Benzenedicarboxylic acid 1,2-dimethyl ester; 1,2-Benzenedicarboxylic acid dimethyl ester; 1,2-dimethyl phthalate; Dimethyl 1,2-benzendicarboxylate; Dimethyl 1,2-benzenedicarboxylate; Dimethyl 1,2-benzenedicarboxylate acid; Dimethyl benzene-o-dicarboxylate; Dimethyl benzeneorthodicarboxylate; Dimethyl o-phthalate; Dimethyl orthophthalate; Dimethyl phthalic acid; Dimethylphthalate; Fermine; Kemester DMP; Kodaflex DMP; Methyl phthalate; Mipax; NTM; Phtalate de dimethyle; Phthalic acid dimethyl ester; Phthalic acid methyl ester; Phthalsaeuredimethylester; Repeftal; Solvanom; Solvarone

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Pollutant; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 38 38  0  0  0  0            999 V2000
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3656

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-37-33(35)31-27-23-24-28-32(31)34(36)38-30-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-28H,3-22,25-26,29-30H2,1-2H3

> <INCHI_KEY>
InChIKey=YCZJVRCZIPDYHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92966132328128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
530.433510344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H58O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-ditridecyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
12.630233743333331

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MASS>
530.8219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
160.6738

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ditridecyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3656

> <NAME>
Ditridecyl phthalate

> <CAS>
119-06-2

> <SYNONYMS>
Bis(tridecyl) phthalate; Di(tridecyl) phthalate; Ditridecyl 1,2-benzenedicarboxylate; Ditridecyl phthalic acid; Jayflex DTDP; Nuoplaz; Nuoplaz DTDP; Staflex DTDP; Truflex DTDP; Undecyl dodecyl phthalate

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205462D          

 34 34  0  0  0  0            999 V2000
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3657

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3

> <INCHI_KEY>
InChIKey=QQVHEQUEHCEAKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.35253863168727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
474.370910088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H50O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-diundecyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
10.851959083333332

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MASS>
474.7156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472718268

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
142.2698

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diundecyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3657

> <NAME>
Diundecyl phthalate

> <CAS>
3648-20-2

> <SYNONYMS>
1,2-Benzenedicarboxylic acid, 1,2-diundecyl ester; Carboxylic ester; Di-711-phthalate; Di-n-undecyl phthalate; Diundecyl linear phthalate; Diundecyl phthalic acid

> <TYPES>
Organic Compound; Plasticizer; Aromatic Hydrocarbon; Phthalate; Ether; Ester; Food Toxin; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400462D          

 11 12  0  0  0  0            999 V2000
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3661

> <DATABASE_NAME>
t3db

> <SMILES>
OC1OCC=C2OC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

> <INCHI_KEY>
InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.76783675647027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
154.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.37724500566666697

> <ALOGPS_LOGS>
0.02

> <JCHEM_MASS>
154.1201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653255322696081

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262666098015411

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.034800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
patulin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3661

> <NAME>
Patulin

> <CAS>
149-29-1

> <SYNONYMS>
2,4-Dihydroxy-2H-pyran-alpha -acetic acid, 3, 4-lactone; 2H-Pyran-alpha )-acetic acid, 2, 4-dihydroxy-,3,4-lactone; 2H-Pyran-alpha )-acetic acid, 2,4-dihydroxy-, 3,4-lactone; 4,6-Dihydro-4-hydroxy-2H-furo(3,2-c)pyran-2-one; 4-Hydroxy-4,6-dihydrofuro[4,5-c]pyran-2-one; 4-Hydroxy-4H-Furo(3,2-c)pyran-2(6H)-one; 4-Hydroxy-4H-Furo(3,3-c)pyran-2(6H)-one; 4-Hydroxy-4H-Furo[3,2-c]pyran-2(6H)-one; 4-Hydroxy-4H-furo[3,2-c]pyran-2(6H)-one, 9CI, 8CI; Antibiotic Sch 351633; Antibiotic YS 1649; Clairformin; Clavacin; Clavatin; Clavicin; Claviform; Claviformin; Clavitin; Expansin; Expansine; Expansion; Flavicin; Gigantic acid?; Gigantin; Leucopin; Mycoin; Mycoin c; Mycoin C3; Mycoine C3; Mycosin; PAT; Patuline; Penatin; Penicidin; Sch 351633; Tercinin; Terinin; YS 1649

> <TYPES>
Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Industrial/Workplace Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400422D          

 24 28  0  0  0  0            999 V2000
    3.1579    6.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3663

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C(=O)C1=C(O)C=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3

> <INCHI_KEY>
InChIKey=UTSVPXMQSFGQTM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.50872591631195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.0985916909999993

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
324.2843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.382688883759405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.701431358515738

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
83.7026

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),4,10,14,16,18-heptaen-13-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3663

> <NAME>
Sterigmatocystin

> <CAS>
10048-13-2

> <SYNONYMS>
3a,12c-Dihydro-8-hydroxy-6-methoxy-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one, 9CI; Sterigmatocystine

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400052D          

 22 25  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3674

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3

> <INCHI_KEY>
InChIKey=UKOTXHQERFPCBU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.118441269174298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
312.120902994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.8876930373333338

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
312.3151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.123225225237078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232938883651498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8436561041865334

> <JCHEM_POLAR_SURFACE_AREA>
119.75000000000001

> <JCHEM_REFRACTIVITY>
72.8281

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nivalenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3674

> <NAME>
Nivalenol

> <CAS>
23282-20-4

> <SYNONYMS>
(3alpha,4beta,7alpha)-3,4,7,15-tetrahydroxy-12,13-epoxytrichothec-9-en-8-one; 12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one; 3-alpha,4-beta,7-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one; 3-alpha,4-beta,7-alpha,15-Tetrahydroxyscirp-9-en-8-one; Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7alpha,15-tetrahydroxy- (8CI)

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400452D          

 23 24  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3675

> <DATABASE_NAME>
t3db

> <SMILES>
CC1CCCC(O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3

> <INCHI_KEY>
InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52464030055078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
322.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.4458864606666655

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
322.396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.533984116672944

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.677321911758112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748463853225807

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
88.25099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2-benzoxacyclotetradecin-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3675

> <NAME>
Zeranol

> <CAS>
26538-44-3

> <SYNONYMS>
6-(6,10-Dihydroxyundecyl)-beta-resorcylic acid, mu-lactone; a-Zearalanol; alpha Zearalanol; alpha-Zearalanol; alpha-Zeranol; Dihydroxyundecyl resorcylic acid lactone; Frideron; MK 188; P 1496; Ralabol; Ralgro; Ralone; Taleranol; Xeranol; Zearalanol; Zearanol; Zerano; Zeranol, BAN, INN, USAN

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212122D          

 35 38  0  0  0  0            999 V2000
    3.4100   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -4.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6968   -6.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -5.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5547   -2.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
 16 29  2  0  0  0  0
 19 30  2  0  0  0  0
 15 31  2  0  0  0  0
 11 32  2  0  0  0  0
 12 33  1  0  0  0  0
 25 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3676

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)\C=C\C(O)CCCC(C)C\C=C\C2C(=O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26,31H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+

> <INCHI_KEY>
InChIKey=APAAWKRGRLFEPA-LFKALUBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.21647102179948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
477.251523235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H35NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-5-hydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,13,18-trione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.938248733999999

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
477.5919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.344842226202292

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.842779903605955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871612636273314

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
135.64239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-benzyl-5-hydroxy-9,15-dimethyl-14-methylidene-5H,6H,7H,8H,9H,10H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,13,18-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3676

> <NAME>
Cytochalasin A

> <CAS>
14110-64-6

> <SYNONYMS>
(3E,9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-6,7,8,9,10,12a,13,14,15,15a,16,17-dodecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione; 5,5-Didehydrophomin; 5-Dehydrophomin; 7(S)-Hydroxy-16(R)-methyl-10-phenyl-24-oxa(14)cytochalasa-6(12),13(E),21(E)-triene-1,20,23-trione; Dehydrophomin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212302D          

 19 22  0  0  0  0            999 V2000
   -2.2715   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -2.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -3.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3695

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CC(CO)C=C2C1CC1=CNC3=CC=CC2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3

> <INCHI_KEY>
InChIKey=BIXJFIJYBLJTMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.832785088229976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaen-4-yl}methanol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.518688484333333

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
254.3269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.037243950734204

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.382463847168651

> <JCHEM_PKA_STRONGEST_BASIC>
7.930318605766813

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
77.83749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysergol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3695

> <NAME>
Lysergol

> <CAS>
602-85-7

> <SYNONYMS>
(7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinolin-9-yl)-methanol

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400472D          

 49 48  0  0  0  0            999 V2000
   13.9658   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 21  1  0  0  0  0
 32 27  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 22  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 28  2  0  0  0  0
 39 28  1  0  0  0  0
 40 29  2  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 43 31  2  0  0  0  0
 44 33  2  0  0  0  0
 45 33  1  0  0  0  0
 46 34  2  0  0  0  0
 47 34  1  0  0  0  0
 48 27  1  0  0  0  0
 48 30  1  0  0  0  0
 49 31  1  0  0  0  0
 49 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3697

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)

> <INCHI_KEY>
InChIKey=UXDPXZQHTDAXOZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.31789887478487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
705.393555601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H59NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-16,18-dihydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
0.7195988357625273

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
705.8306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.74591811490538

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158762261475544

> <JCHEM_PKA_STRONGEST_BASIC>
9.52972988204402

> <JCHEM_POLAR_SURFACE_AREA>
268.28

> <JCHEM_REFRACTIVITY>
174.03620000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumonisin B2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3697

> <NAME>
Fumonisin B2

> <CAS>
116355-84-1

> <SYNONYMS>
Fumonisin b2; Fumonisin B2 from Fusarium moniliforme; Fumonisin B2, Fusarium moniliforme

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

 24 27  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -2.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 23  7  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3701

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12C(O)C(=O)C(C)=CC1OC1C(O)CC2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3

> <INCHI_KEY>
InChIKey=IDGRYIRJIFKTAN-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29240987455039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.136553058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.5275714799999995

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
338.3524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.098462112239151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.742955454554497

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2026020401789026

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
80.7721

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',10'-dihydroxy-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3701

> <NAME>
15-Acetyl-4-deoxynivalenol

> <CAS>
88337-96-6

> <SYNONYMS>
15-Acetoxy-12,13-epoxy-3,7-dihydroxy-9-trichothecen-8-one; 15-Acetyldeoxynivalenol; 15-Acetylvomitoxin

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 37 41  0  0  0  0            999 V2000
    7.1489    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5285   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   -0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5012   -1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0837   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7628   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   -3.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935   -4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533   -3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -3.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2344   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948   -3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -1.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653   -2.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4697   -2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6565   -3.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
  4 32  1  0  0  0  0
 26 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3711

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C1OCCC(C)=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=C1)C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14-

> <INCHI_KEY>
InChIKey=KEEQQEKLEZRLDS-BYEOISRPSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6410077748986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
514.256668192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.2654564479999983

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
514.6072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59855647574096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4514317955785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000001

> <JCHEM_REFRACTIVITY>
138.42120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3711

> <NAME>
Roridin E

> <CAS>
16891-85-3

> <SYNONYMS>
Roridin e; Roridine E

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 38 43  0  0  0  0            999 V2000
    2.2320   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696   -2.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -4.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -5.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -4.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846   -2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123   -3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891   -4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 28 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3712

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C12OCCC(=CC(=O)OCC34CCC(C)=CC3OC3CC(OC(=O)C=CC=C1)C4(C)C31CO1)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5-,19-13-

> <INCHI_KEY>
InChIKey=MUACSCLQRGEGOE-OXMYJKDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.6086499422407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
528.23593275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H36O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
27'-hydroxy-23'-(1-hydroxyethyl)-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1¹³,¹⁶.0⁶,¹¹.0⁶,¹⁵]octacosane]-1',9',19',21'-tetraene-3',18'-dione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.7966961316666654

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
528.5907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.245215215043551

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.17321877455932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1920133812987954

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000003

> <JCHEM_REFRACTIVITY>
137.7867

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
satratoxin-H

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3712

> <NAME>
Satratoxin H

> <CAS>
53126-64-0

> <SYNONYMS>
(4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,23aR,25R)-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212312D          

 36 41  0  0  0  0            999 V2000
    8.2409   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192   -3.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7939   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2711   -2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526   -1.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1965   -3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682   -4.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9057   -5.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7544   -5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9338   -5.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093   -5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2926   -5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -4.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -5.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670   -4.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7271   -3.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679   -2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 28 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3721

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC5(C)OC5C(=O)OCC2(CC1)C4(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-16-8-9-26-14-32-23(30)22-24(2,36-22)10-11-31-20(28)6-4-5-7-21(29)35-17-13-19(34-18(26)12-16)27(15-33-27)25(17,26)3/h4-7,12,17-19,22H,8-11,13-15H2,1-3H3/b6-4+,7-5-

> <INCHI_KEY>
InChIKey=WUZWNHCQLPXCLS-GUBXDBFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57276559306605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
500.204632622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H32O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.4845904013333326

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
500.5376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.769340059767367

> <JCHEM_POLAR_SURFACE_AREA>
113.19

> <JCHEM_REFRACTIVITY>
126.48809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5',14',26'-trimethyl-2',10',13',17',24'-pentaoxaspiro[oxirane-2,27'-pentacyclo[23.2.1.0³,⁸.0⁸,²⁶.0¹²,¹⁴]octacosane]-4',19',21'-triene-11',18',23'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3721

> <NAME>
Verrucarin B

> <CAS>
2290-11-1

> <SYNONYMS>
Verrucarin b

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212362D          

 37 43  0  0  0  0            999 V2000
    0.8357   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8529    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3726

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C=C)C1=C2C3=C(NC2=CC=C1)C1(C)C(C3)CCC2(O)C3=CC(=O)C4OC3(CCC12C)OC4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3

> <INCHI_KEY>
InChIKey=YVDJBQQJIDPRKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.18274768741751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
501.287908741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H39NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.052038274666668

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MASS>
501.6564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.788116584958473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617501355950719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673277239957

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
144.59510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3726

> <NAME>
Aflatrem

> <CAS>
70553-75-2

> <SYNONYMS>
5b-hydroxy-2,2,13b,13c-tetramethyl-9-(2-methylbut-3-en-2-yl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4h-3,15a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051416262D          

 19 21  0  0  0  0            999 V2000
    0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3727

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

> <INCHI_KEY>
InChIKey=CEBXXEKPIIDJHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.13868270042601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,9-trihydroxy-1-methyl-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.1780528656666664

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
258.2262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.507964495567593

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630330073955936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0253299520481045

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
67.92300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alternariol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3727

> <NAME>
Alternariol

> <CAS>
641-38-3

> <SYNONYMS>
1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one; 3,4',5-Trihydroxy-6'-methyldibenzo-a-pyrone; 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,D)pyran-6-one; 3,7,9-Trihydroxy-1-methyl-6H-Dibenzo[b,D]pyran-6-one; 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI; Alternariol 3,4',5-Trihydroxy-6'-methyl-dibenzo[a]pyrone; Alternariol from alternaria SP.; AOH

> <TYPES>
Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212382D          

 20 22  0  0  0  0            999 V2000
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3728

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(O)=C2C(=O)OC3=C(C(C)=CC(O)=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3

> <INCHI_KEY>
InChIKey=LCSDQFNUYFTXMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.249697151102545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
3.323946921666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
272.2528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.473064166074938

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.708462665200294

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0765870278263625

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
72.4053

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3728

> <NAME>
Alternariol methyl ether

> <CAS>
23452-05-3

> <SYNONYMS>
2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone; 2-Biphenylcarboxylic acid, 2',3',4'-trihydroxy-5-methoxy-6'-methyl-, delta-lactone (6CI); 3,7-Dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one; 3,7-Dihydroxy-9-methoxy-1-methyl-6H-dibenzo(b,d)pyran-6-one; alternariol 5-O-methyl ether; Alternariol monomethyl ether; Alternariol monomethylether; Alternariol-9-methyl ether; AME; Djalonensone

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09101416202D          

 25 28  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3735

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(CC2=C(O)C3=CC=CC=C3OC2=O)C(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

> <INCHI_KEY>
InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31638417898185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.9424318436666665

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
336.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.604583122953871

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.846215353029825

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821779026137924

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
89.19279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicoumarol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3735

> <NAME>
Dicumarol

> <CAS>
66-76-2

> <SYNONYMS>
3,3'-Methylen-bis(4-hydroxy-cumarin); 3,3'-Methylene-bis(4-hydroxycoumarine); 3,3'-Methylenebis(4-hydroxy-1,2-benzopyrone); 3,3'-Methylenebis(4-hydroxy-2H-1-benzopyran-2-one); 3,3'-Methylenebis(4-hydroxycoumarin); Bis(4-hydroxycoumarin-3-yl)methane; bis-3,3'-(4-hydroxycoumarinyl)methane; Bis-Hydroxycoumarin; Bishydroxycoumarin; di-(4-hydroxy-3-coumarinyl)methane; Dicoumarin; Dicoumarol; Dicoumarolum

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Mycotoxin; Enzyme Inhibitor; Anticoagulant; Vitamin K Antagonist; Metabolite; Fungal Toxin; Natural Compound; Uncoupling Agent

$$$$

  Mrv0541 09061400402D          

 35 39  0  0  0  0            999 V2000
    3.8314   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2408   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    3.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    2.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    3.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    2.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 27  1  0  0  0  0
 35  5  1  0  0  0  0
 35 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3743

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C(C(C=C(C)C)N3C(=O)C4CCCN4C(=O)C3(O)C1O)N2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3

> <INCHI_KEY>
InChIKey=WEIYXEFMCIRZHC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.98832965019437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
479.242021181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7413935126666678

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
479.568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535161709948355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13049435801047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7926145897706016

> <JCHEM_POLAR_SURFACE_AREA>
95.24000000000001

> <JCHEM_REFRACTIVITY>
133.33460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3743

> <NAME>
Fumitremorgin B

> <CAS>
12626-17-4

> <SYNONYMS>
Fumitremorgin b; Lanosulin

> <TYPES>
Organic Compound; Amine; Ether; Amide; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09061400512D          

 28 32  0  0  0  0            999 V2000
    2.3923   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    0.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3744

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(C1)C(=O)N1CCCC1C2=O

> <INCHI_IDENTIFIER>
InChI=1/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3

> <INCHI_KEY>
InChIKey=DBEYVIGIPJSTOR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.426096074353275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.189591681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1129623283333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
379.4522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79052044285027

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.106837658497426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6415973374064445

> <JCHEM_POLAR_SURFACE_AREA>
65.64

> <JCHEM_REFRACTIVITY>
106.5698

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4(9),5,7-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3744

> <NAME>
Fumitremorgin C

> <CAS>
118974-02-0

> <SYNONYMS>
SM-Q

> <TYPES>
Organic Compound; Amine; Ether; Amide; Food Toxin; Mycotoxin; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 37 42  0  0  0  0            999 V2000
    9.3502    5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036    6.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 12 33  1  0  0  0  0
 11 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3746

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(=CC2=C1OCO2)C1=CC2=C(CC3(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3

> <INCHI_KEY>
InChIKey=LCJHAHVVYAVVPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4195754038475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
510.188982558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H30O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7a,11b-dihydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,11,11a,11b,12-decahydro-2,5-dioxatetraphene-1,11-dione

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.4436512230000003

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
510.5324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.756136765665804

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.496044357568843

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3658431139009384

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
133.18359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a,11b-dihydroxy-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5a,8,8,11a-tetramethyl-7,12-dihydro-6H-2,5-dioxatetraphene-1,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3746

> <NAME>
Territrem A

> <CAS>
70407-19-1

> <SYNONYMS>
Territrem a

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212482D          

 32 38  0  0  0  0            999 V2000
    0.8357   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    1.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439   -0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447    1.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 13 30  1  0  0  0  0
 25 30  1  0  0  0  0
  8 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3748

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)OC23CCC4(C)C5(C)C(CC6=C5NC5=CC=CC=C65)CCC4(O)C2=CC(=O)C1O3

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3

> <INCHI_KEY>
InChIKey=BPTIXFRJAOKMRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.60517138787626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
433.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.366401325333333

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
433.5393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.86287261197894

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617551094451656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4033673270946103

> <JCHEM_POLAR_SURFACE_AREA>
71.55

> <JCHEM_REFRACTIVITY>
121.28410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.0¹,²⁰.0⁴,¹⁹.0⁵,¹⁶.0⁶,¹⁴.0⁸,¹³]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3748

> <NAME>
Paspalinine

> <CAS>
63722-91-8

> <SYNONYMS>
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

> <TYPES>
Organic Compound; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212492D          

 48 48  0  0  0  0            999 V2000
    4.4676    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    3.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.6794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -2.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    2.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3756

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC1N(C)C(=O)C(OC(=O)C(C(C)CC)N(C)C(=O)C(OC(=O)C(CCCC)N(C)C(=O)C(OC1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H63N3O9/c1-14-17-19-25-34(43)46-28(21(4)5)31(40)37(11)26(20-18-15-2)35(44)47-30(23(8)9)33(42)39(13)27(24(10)16-3)36(45)48-29(22(6)7)32(41)38(25)12/h21-30H,14-20H2,1-13H3

> <INCHI_KEY>
InChIKey=GVDAJJRPXXFXKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
76.46655148546307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
681.456430629

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H63N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-9,15-dibutyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
6.457265025333331

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
681.9001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.280888483116907

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.803503103881916

> <JCHEM_PKA_STRONGEST_BASIC>
-5.569064167497501

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
180.6605000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dibutyl-6,12,18-triisopropyl-4,10,16-trimethyl-15-(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3756

> <NAME>
Enniatin A

> <CAS>
2503-13-1

> <SYNONYMS>
(3S,6R,9S,12R,15S,18R)-3,9,15-Tri[(2S)-2-butanyl]-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051416542D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3769

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1=CC(=O)C(O)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

> <INCHI_KEY>
InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.626238131284168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
142.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5004820473333333

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
142.1094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398083037650228

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.301322706894073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.083176877268227

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
35.265699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kojic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3769

> <NAME>
Kojic acid

> <CAS>
501-30-4

> <SYNONYMS>
2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one; 2-Hydroxymethyl-5-hydroxy-gamma-pyrone; 5-Hydroxy-2-(hydroxymethyl)-4-pyrone; 5-Hydroxy-2-(hydroxymethyl)-4H-Pyran-4-one; 5-Hydroxy-2-(hydroxymethyl)pyran-4-one; 5-Hydroxy-2-hydroxymethyl-4-pyrone; 5-Hydroxy-2-hydroxymethyl-4H-4-pyranone; Acido kojico; KOJ; Kojate; Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)

> <TYPES>
Organic Compound; Ester; Food Toxin; Mycotoxin; Metabolite; Industrial/Workplace Toxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 02241212552D          

 30 33  0  0  0  0            999 V2000
   -1.3169   -6.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -5.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -5.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -5.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -5.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -4.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -5.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -4.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -3.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3781

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C)C(=O)OC(=C1C)C1(C)OC1C(C)=CC(C)=CC1(C)OC(C)C2(C)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+

> <INCHI_KEY>
InChIKey=JSVLNARHSWZARV-JASOSIDASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09718530167251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
416.219888756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3,5-dimethyl-6-[2-methyl-3-(4-methyl-5-{2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}penta-2,4-dien-2-yl)oxiran-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.3868057600000006

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
416.5073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7595583304774327

> <JCHEM_POLAR_SURFACE_AREA>
69.82000000000001

> <JCHEM_REFRACTIVITY>
115.55769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3,5-dimethyl-6-[2-methyl-3-(4-methyl-5-{2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}penta-2,4-dien-2-yl)oxiran-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3781

> <NAME>
Verrucosidin

> <CAS>
88389-71-3

> <SYNONYMS>
2,5:3,4-Dianhydro-1,6-dideoxy-2-{(1E,3E)-4-[(2S,3R)-3-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-3-methyl-2-oxiranyl]-2-methyl-1,3-pentadien-1-yl}-4-methyl-D-altritol; 4-Methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-{(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hex-2-yl]penta-2,4-dien-2-yl}oxiran-2-yl]-2H-pyran-2-one

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 09051417072D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 19  2  0  0  0  0
 23 19  2  0  0  0  0
 24  8  1  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3790

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <INCHI_KEY>
InChIKey=NUFNQYOELLVIPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38502239731388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.996484661

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7ClF3NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
361.657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.030679982211299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.744092203925917

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
77.6582

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acifluorfen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3790

> <NAME>
Acifluorfen

> <CAS>
50594-66-6

> <SYNONYMS>
(sodium salt) scifluorfen; 2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid; 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate; 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid; 5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acid; 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid; 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid, 9CI; Acifluorfene; ACJ; Blazer; C14H7ClF3NO5; Carbofluorfen; Scifluorfen; Tackle; Tackle 25

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 04251300582D          

 16 17  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3793

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

> <INCHI_KEY>
InChIKey=IMHBYKMAHXWHRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.32402996671846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
273.957979301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5Cl3N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.3955891813333325

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
275.522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.49402649308703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8641302320045163

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
66.75580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anilazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3793

> <NAME>
Anilazine

> <CAS>
101-05-3

> <SYNONYMS>
Dyrene

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300582D          

 22 23  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  2  0  0  0  0
  5 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3798

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

> <INCHI_KEY>
InChIKey=VHLKTXFWDRXILV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.870592745811855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(2-methoxy-5-phenylphenyl)(propan-2-yloxy)carbohydrazide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.954142961666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
300.3523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.401967911679911

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.797677654295889

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148601286501525

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
86.53690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
floramite

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3798

> <NAME>
Bifenazate

> <CAS>
149877-41-8

> <SYNONYMS>
2-(4-Methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl ester; Bifenazic acid; Isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate

> <TYPES>
Organic Compound; Pesticide; Hydrazine; Ether; Ester; Lachrymator; Synthetic Compound; Acaricide

$$$$

  Mrv0541 04251300592D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3807

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC(Cl)=C(OC)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

> <INCHI_KEY>
InChIKey=PFIADAMVCJPXSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.096782342684058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
205.990134914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8Cl2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2,5-dimethoxybenzene

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.865992637333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
207.054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.571341230900487

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
48.59400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroneb

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3807

> <NAME>
Chloroneb

> <CAS>
2675-77-6

> <SYNONYMS>
1,4-Dichloro-2,5-dimethoxybenzene; 2,5-Dichlorohydroquinonedimethylether; Demasan; Demosan; Nuflo D; Terraneb; Terraneb SP; Tersan SP

> <TYPES>
Organic Compound; Organochloride; Ether; Food Toxin; Lachrymator; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251300592D          

 15 14  0  0  0  0            999 V2000
   -0.7145    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4932    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3813

> <DATABASE_NAME>
t3db

> <SMILES>
NCCO.OC(=O)C1=C(Cl)C=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2.C2H7NO/c7-3-1-2-4(8)9-5(3)6(10)11;3-1-2-4/h1-2H,(H,10,11);4H,1-3H2

> <INCHI_KEY>
InChIKey=NQQBTWVFKDDVIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.755165845677226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.00684761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethan-1-ol; 3,6-dichloropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.227273152333333

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
253.083

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.20265846687412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826019997533357

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
41.456199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clopyralid; ethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3813

> <NAME>
Clopyralid-olamine

> <CAS>
57754-85-5

> <SYNONYMS>
3,6-Dichloro-2-pyridinecarboxylic acid - 2-aminoethanol (1:1); 3,6-Dichloropyridine-2-carboxylic acid ethanolamine salt; 3,6-dichloropyridine-2-carboxylic acid, 2-aminoethan-1-ol; Clopyralid (2-hydroxyethyl)ammonium; Clopyralid ammonium; Clopyralid-(2-hydroxyethyl)ammonium

> <TYPES>
Pesticide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251300592D          

 16 16  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
  9 16  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3817

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=MZZBPDKVEFVLFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.069187360932023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.089022153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.961680919

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
240.693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.777859640527286

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.437713455715027

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43148865750835064

> <JCHEM_POLAR_SURFACE_AREA>
86.52

> <JCHEM_REFRACTIVITY>
67.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3817

> <NAME>
Cyanazine

> <CAS>
21725-46-2

> <SYNONYMS>
2-([4-chloro-6-(Ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile; 2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine; 2-chloro-4-(1-Cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine; 2-[[4-chloro-6-(Ethylamino)-S-triazin-2-yl]amino]-2-methylpropionitrile; Bladex; Fortrol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051417032D          

 17 19  0  0  0  0            999 V2000
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3820

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=HAORKNGNJCEJBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79011476554563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
225.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2109838139999995

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
225.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.630233546124352

> <JCHEM_PKA_STRONGEST_BASIC>
3.6282952256613243

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
67.7367

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyprodinil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3820

> <NAME>
Cyprodinil

> <CAS>
121552-61-2

> <SYNONYMS>
2-Anilino-4-cyclopropyl-6-methylpyrimidine; 4-Cyclopropyl-6-methyl-N-phenyl-2-Pyrimidinamine; 4-Cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine, 9CI; 4-Cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine; CGA 219417; Chorus; Unix

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301002D          

 22 23  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3824

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C(C)OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

> <INCHI_KEY>
InChIKey=BACHBFVBHLGWSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71952876001331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
340.02691435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14Cl2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.716592692666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
341.186

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892042225908184

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
83.71920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofop methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3824

> <NAME>
Diclofop-methyl

> <CAS>
51338-27-3

> <SYNONYMS>
2-(4-(2,4-Dichlorophenoxy)phenoxy)propanoic acid methyl ester; 2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic acid, methyl ester; Dichlofopmethyl; Dichlordiphenprop; Dichlorfop-methyl; Diclofop methyl ester; Hoe-grass; Hoegrass; Hoelon; Hoelon 3EC; Illoxan; Methyl 2-[4-(2,4-Dichlorophenoxy)phenoxy]propionate; Methyl diclofop; Methyldiclofop

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301002D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3827

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(=O)C1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=MMOXZBCLCQITDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.158122064471094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
191.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-3-methylbenzamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4982755403333337

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
191.2695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08155326065760837

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
59.46820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DETA

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3827

> <NAME>
Diethyltoluamide

> <CAS>
134-62-3

> <SYNONYMS>
3-Methyl-N,N-diethylbenzamide; Autan; Deet; Detamide; Diethyl toluamide; Diethyltoluamidum; Dietiltoluamida; Flypel; Metadelphene; Muscol; Off; Repel

> <TYPES>
Organic Compound; Amine; Amide; Ester; Household Toxin; Synthetic Compound; Insect Repellent

$$$$

  Mrv0541 04251301002D          

 27 30  0  0  0  0            999 V2000
    2.1753   -3.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -1.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3828

> <DATABASE_NAME>
t3db

> <SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

> <INCHI_KEY>
InChIKey=BQYJATMQXGBDHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81652545177639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.064696839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17Cl2N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.85871999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
406.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.241720895153188

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
113.98050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenoconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3828

> <NAME>
Difenoconazole

> <CAS>
119446-68-3

> <SYNONYMS>
Difenoconazol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301002D          

 25 26  0  0  0  0            999 V2000
   -0.1934    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.9679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4741    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7817    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  CHG  2   2   1  22  -1
M  END
> <DATABASE_ID>
T3D3829

> <DATABASE_NAME>
t3db

> <SMILES>
COS([O-])(=O)=O.CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
InChIKey=XQEMNBNCQVQXMO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.464970424813515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.25612580852825406

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
360.427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
100.52880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenzoquat methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3829

> <NAME>
Difenzoquat metilsulfate

> <CAS>
43222-48-6

> <SYNONYMS>
1,2-Dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolinium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium Methylsulfate; 1,2-Dimethyl-3,5-diphenylpyrazolium methylsulphate; Avenge; Difenzoquat methyl sulfate; Difenzoquat methyl sulphate; difenzoquat metilsulfate; Finaven; Yeh-Yan-Ku; Yeyanku

> <TYPES>
Pesticide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301002D          

 77 83  0  0  1  0            999 V2000
   -1.4502   -2.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -3.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9469   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -5.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -3.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -3.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6958   -3.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -3.4211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3747   -4.2454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0724   -4.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471   -3.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    0.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5721    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -3.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -2.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0361   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1444   -1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5585   -1.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4399   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -3.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7956   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117   -1.3212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2595   -0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    0.9228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2765    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    2.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7473    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2180    4.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    4.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    3.2719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3146    3.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    4.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8439    5.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    5.9265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3731    6.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    7.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590    6.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8405    7.0485    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4883    7.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    5.7212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4551    6.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    4.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    2.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5517    2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8085    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 10 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  1  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  6  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 55 65  1  0  0  0  0
 53 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  0  0  0  0
 48 68  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 72 77  1  0  0  0  0
M  CHG  2  61   1  71  -1
M  END
> <DATABASE_ID>
T3D3831

> <DATABASE_NAME>
t3db

> <SMILES>
[O-]C(=O)C1=CC=CC=C1.[H][C@](C)(CC)[C@@]1([H])O[C@@]2(C[C@@H]3C[C@@]([H])(C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H]([NH2+]C)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@]5([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O3)[C@]45O)O2)C=C[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+;/m0./s1

> <INCHI_KEY>
InChIKey=GCKZANITAMOIAR-XWVCPFKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
99.34592598196238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
1007.560620927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H81NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-N,2-dimethyloxan-3-aminium benzoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
6.174131521999999

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MASS>
1008.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.665913369826502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55378699020881

> <JCHEM_PKA_STRONGEST_BASIC>
9.34054985091964

> <JCHEM_POLAR_SURFACE_AREA>
166.44

> <JCHEM_REFRACTIVITY>
249.02679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-N,2-dimethyloxan-3-aminium benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3831

> <NAME>
Emamectin benzoate

> <CAS>
155569-91-8

> <SYNONYMS>
Anofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylammonio)-a-L-arabino-hexopyranosyl]-a-L-arabino-hexopyranoside benzoate

> <TYPES>
Pesticide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301012D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3833

> <DATABASE_NAME>
t3db

> <SMILES>
OP(O)(=O)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=UDPGUMQDCGORJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.883029412002305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
143.974308277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6ClO3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-chloroethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5656698623333334

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
144.494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.276208472360484

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7906717105321457

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
26.6451

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethephon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3833

> <NAME>
Ethephon

> <CAS>
16672-87-0

> <SYNONYMS>
2-Cepa; 2-Chloraethyl-phosphonsaeure; 2-Chloroethanephosphonic acid; Acide chloro-2-ethyl-phosphonique; Chloroethylphosphonic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 04251301012D          

 12 12  0  0  0  0            999 V2000
    0.5678    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3835

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=NC(=NS1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3

> <INCHI_KEY>
InChIKey=KQTVWCSONPJJPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.988689065950197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
245.918816603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5Cl3N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.2424092253333328

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
247.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.670157011099842

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
51.903800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
koban

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3835

> <NAME>
Etridiazole

> <CAS>
2593-15-9

> <SYNONYMS>
5-Ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole; 5-Ethoxy-3-trichloromethyl-1,2,4-thiadiazol; Aaterra; Banrot; Dwell; Echlomezol; Ethazol; Ethazole; Ethyl 3-(trichloromethyl)-1,2,4-thiadiazol-5-yl ether; Koban; Pansoil; Planvate; Terracoat; Terraflo; Terrazole; Truban

> <TYPES>
Organic Compound; Organochloride; Ether; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 09051417042D          

 29 31  0  0  0  0            999 V2000
    0.2775    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3944    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    7.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   10.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7444    8.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   10.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078    9.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    9.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    8.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049    9.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   10.9254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   10.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    9.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    8.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    7.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764   10.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    9.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    9.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3846

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

> <INCHI_KEY>
InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.20206142568007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
423.124878763

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23ClFNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl 2-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)-4-fluorophenoxy]acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.443664386333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
423.862

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.000554971025311

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
104.95239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumiclorac pentyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3846

> <NAME>
Flumiclorac-pentyl

> <CAS>
87546-18-7

> <SYNONYMS>
Flumiclorac pentyl; Flumiclorac-pentyl, ANSI, BSI; Resource; S 23031; Sumiverde; V 23031

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051417032D          

 26 29  0  0  0  0            999 V2000
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3847

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

> <INCHI_KEY>
InChIKey=FOUWCSDKDDHKQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.258763508806965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
354.101585183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15FN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4784631706666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
354.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0336608372712632

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
89.81929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumioxazin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3847

> <NAME>
Flumioxazin

> <CAS>
103361-09-7

> <SYNONYMS>
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione, 9CI; EINECS Annex I Index 613-166-00-X; S 53482; Sumisoya; V 53482

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3848

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=MEFQWPUMEMWTJP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.096995741150135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.966125655

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5Cl2FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.586138966

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
255.031

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4110140894650254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4064625332868403

> <JCHEM_POLAR_SURFACE_AREA>
85.44

> <JCHEM_REFRACTIVITY>
52.30350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluroxypyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3848

> <NAME>
Fluroxypyr

> <CAS>
69377-81-7

> <SYNONYMS>
((4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy)acetic acid; 2-((4-Amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy)acetic acid; 2-(4-amino-3,5-dichloro-6-fluoro-2-pyridyloxy)acetic acid; 4-Amino-3,5-dichloro-6-fluoro-2-pyridyloxyacetic acid; Advance; Starane; [(4-Amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid; [(4-Amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Ether; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301022D          

 23 24  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3852

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC1=CC=CC(NC(=O)C2=CC=CC=C2C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=PTCGDEVVHUXTMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39157063588258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.113313376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.558690817

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
323.3096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.19740589321139

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8601890043740075

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
83.19580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flutolanil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3852

> <NAME>
Flutolanil

> <CAS>
66332-96-5

> <SYNONYMS>
Folistar; Moncut; N-(3-Isopropoxyphenyl)-2-(trifluoromethyl)benzamide; N-[3-(Propan-2-yloxy)phenyl]-2-(trifluoromethyl)benzamide; N1-(3-Isopropoxyphenyl)-2-(trifluoromethyl)benzamide; o-Trifluoromethyl-m'-isopropoxybenzoic anilide; Prostar

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301022D          

 16 16  0  0  0  0            999 V2000
    1.3928    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3855

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(SC(C)CC)N1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=DUFVKSUJRWYZQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.082058195615225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.046571339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18NO3PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (butan-2-ylsulfanyl)(2-oxo-1,3-thiazolidin-3-yl)phosphinate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.437769499666667

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
283.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
70.6791

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosthiazate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3855

> <NAME>
Fosthiazate

> <CAS>
98886-44-3

> <SYNONYMS>
(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate; Fosthiazic acid; Nemathorin; S-Sec-butyl O-ethyl (2-oxo-1,3-thiazolidin-3-yl)phosphonothioate

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Synthetic Compound; Nematicide

$$$$

  Mrv0541 04251301022D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3857

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

> <INCHI_KEY>
InChIKey=CAWXEEYDBZRFPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.243676040602118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-6-(dimethylamino)-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3691213010000007

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
252.3128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8919348214614202

> <JCHEM_POLAR_SURFACE_AREA>
56.220000000000006

> <JCHEM_REFRACTIVITY>
67.5839

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexazinone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3857

> <NAME>
Hexazinone

> <CAS>
51235-04-2

> <SYNONYMS>
3-Cyclohexy-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione; 3-Cyclohexyl-1-methyl-6-(dimethylamino)-s-trazine-2,4(1H,3H)-dione; 3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione; 3-Cyclohexyl-6-dimethylamino-1-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione; Brushkiller; Gridball; Hexazinon; Velpar

> <TYPES>
Organic Compound; Pesticide; Amine; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09061400432D          

 19 20  0  0  0  0            999 V2000
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.5724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  2  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3860

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

> <INCHI_IDENTIFIER>
InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

> <INCHI_KEY>
InChIKey=PZBPKYOVPCNPJY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60033072477306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
296.048318494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-(prop-2-en-1-yloxy)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.7550557136666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
297.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291927537269

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
78.0081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazalil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3860

> <NAME>
Enilconazole

> <CAS>
35554-44-0

> <SYNONYMS>
(+ or -)-1-(beta-allyloxy-2,4-dichlorophenylethyl)imidazole; (+-)-1-(beta-(Allyloxy)-2,4-dichlorophenethyl)-imidazole; 1-(2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; 1-[2-(2,4-Dichlorophenyl)-2-(2-propenyloxy)ethyl]-1H-imidazole, 9CI; 1-[2-(Allyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole; Allyl-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl ether; Bromazil; Chloramizol; Clinafarm; Deccozil; Deccozil S 75; Deccozil S75; Enilconazol; Enilconazole (BPC); Eniloconazol; Eniloconazol (SP); Fecundal; Flo Pro IMZ; Florasan; Freshguard; Fung-azil; Fungaflor; Fungazil; Imaverol; Imaversol; Imazalil; Imazalil (enilconazole); Imazalil mononitrate; Imazalil phosphate; Imazalil sulfate; Imazalil sulfate (1:1); Imazalil sulphate; Imazalil sulphate (1:1); Imazalil, ANSI, BSI, ISO; Magnate; Nuzone; R 23979; Rappor plus

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Food Toxin; Metabolite; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301032D          

 24 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -4.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3867

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)

> <INCHI_KEY>
InChIKey=PMHURSZHKKJGBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38887289734535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.023668425

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
332.3942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.917813715162521

> <JCHEM_PKA_STRONGEST_BASIC>
0.24419391021670622

> <JCHEM_POLAR_SURFACE_AREA>
73.59

> <JCHEM_REFRACTIVITY>
92.7091

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3867

> <NAME>
Isoxaben

> <CAS>
82558-50-7

> <SYNONYMS>
2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide; N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3871

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)

> <INCHI_KEY>
InChIKey=BGRDGMRNKXEXQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.339861876873647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
112.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,6-tetrahydropyridazine-3,6-dione

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.2139605993333333

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
112.0868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.17608644995421

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.380234053434721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.906612584731202

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
26.651400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stuntman

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3871

> <NAME>
Maleic hydrazide

> <CAS>
123-33-1

> <SYNONYMS>
1,2,3,6-Tetrahydro-3,6-dioxopyridazine; 1,2-Dihydro-3,6-pyridazinedione; 1,2-dihydropyridazine-3,6-dione; 3,6-Dihydroxypyridazine; 3,6-Pyridazinediol; Antergon; Antyrost; Burtolin; cis-Butenedioic acid hydrazide; De-cut; De-sprout; Drexel-super P; Fair plus; Fazor; Gotax; Maintain 3; Malein 30; Malepin; Malzid; Mazide; Milurit; N,N-Maleoylhydrazine; Regulox; Retard; Sorbatran; Sprout-stop; Sucker-stuff; Super-de-sprout; Unriprim; Vondrax

> <TYPES>
Organic Compound; Pesticide; Ester; Herbicide; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301032D          

  9  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.4841    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4235    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
T3D3874

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].C[N+]1(C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
InChIKey=VHOVSQVSAAQANU-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.537315917106547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
149.097127224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16ClN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethylpiperidin-1-ium chloride

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.1218010191384122

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
149.662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
48.0437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethylpiperidin-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3874

> <NAME>
Mepiquat chloride

> <CAS>
24307-26-4

> <SYNONYMS>
1,1-Dimethylpiperidinium chloride; Mepiquatchloride; N,N-Dimethylpiperdinium chloride

> <TYPES>
Organic Compound; Pesticide; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 02241204562D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0349

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=WRYNUJYAXVDTCB-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.856650157984468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
260.983929944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3HgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercurio acetate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.7566999999999999

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
259.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.615194819242814

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
11.7161

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercurous acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0349

> <NAME>
Mercury(I) acetate

> <CAS>
631-60-7

> <SYNONYMS>
Dimercury di(acetate); HgOAc; Mercurous acetate; Mercury acetate; Mercury monoacetate; Mercury(I) acetic acid

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

$$$$

  Mrv0541 09061400442D          

 15 14  0  0  0  0            999 V2000
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  4  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3888

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\C)OP(=O)(OC)OC)C(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

> <INCHI_KEY>
InChIKey=KRTSDMXIXPKRQR-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.688464194977826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.060959075

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enimidic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.9328838136564839

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
223.1635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120246068410136

> <JCHEM_PKA_STRONGEST_BASIC>
6.648228541325024

> <JCHEM_POLAR_SURFACE_AREA>
77.35000000000001

> <JCHEM_REFRACTIVITY>
52.16630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monocrotophos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3888

> <NAME>
(E)-Monocrotophos

> <CAS>
6923-22-4

> <SYNONYMS>
(e)-Monocrotophos; 3-(Dimethoxyphosphinyloxy)N-methyl-cis-crotonamide; 3-Dimethoxyphosphinoyloxy-N-methylisocrotonamide; 3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate; 3-Hydroxy-N-methyl-cis-crotonamide dimethyl phosphate ester; 3-Hydroxy-N-methyl-dimethylphosphate(E)-Crotonamide; 3-Hydroxy-N-methyl-dimethylphosphatecis-Crotonamide; Aimocron; Apadrin; Azadrin; Azodrin; Azodrin 202R; Azodrin insecticide; Azodrin-71; Biloborn; Bilobran; cis-1-Methyl-2-methyl carbamoyl vinyl phosphate; Corophos; Crisodin; Crisodrin; Croton 36; Crotos; Des-N-methyl dicrotophos; Dimethyl (E)-1-methyl-2-(methylcarbamoyl)vinyl phosphate; Dimethyl (E)-3-hydroxy-N-methylcrotonamide; Dimethyl 1-methyl-2-(methylcarbamoyl)vinyl phosphate, cis; Dimethyl phosphate of 3-hydroxy-N-methyl-cis-crotonamide; E-Monocrotophos; Glore phos 36; Hazodrin; Monocil; Monocil 40; Monocron; Monocrotophos; Monocrotophos 40 EC; Monodrin; Monokrotofosz; Monostar; N-Desmethyl bidrin; Nuvacron; Nuvacron 20; Nuvacron-20; O,O-Dimethyl cis-1-methyl-2-methylcarbamoylvinylphosphate; O,O-Dimethyl-O-(2-N-methylcarbamoyl-1-methyl-vinyl)-fosfaat; O,O-Dimetil-O-(2-N-metilcarbamoil-1-metil-vinil)-fosfato; Pandar; Parryfos; Pillardrin; Plantdrin; Shell sd 9129; Susvin; Ulvair

> <TYPES>
Organic Compound; Pesticide; Amine; Organophosphate; Amide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 04251301042D          

 28 30  0  0  0  0            999 V2000
   -0.5052   -4.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -4.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -6.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -3.4208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -3.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -3.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -3.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7920   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776   -2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -2.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -4.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3895

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)

> <INCHI_KEY>
InChIKey=IOXAXYHXMLCCJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12802856428908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
406.094705018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.129985584553903

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
406.413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.556414233256348

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.497998337584404

> <JCHEM_PKA_STRONGEST_BASIC>
2.331687463684429

> <JCHEM_POLAR_SURFACE_AREA>
136.57999999999998

> <JCHEM_REFRACTIVITY>
99.4769

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxasulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3895

> <NAME>
Oxasulfuron

> <CAS>
144651-06-9

> <SYNONYMS>
3-Oxetanyl 2-[[[[(4,6-Dimethyl-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoate; 3-Oxetanyl 2-{[(4,6-dimethyl-2-pyrimidinyl)carbamoyl]sulfamoyl}benzoate; Oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate; Oxetan-3-yl 2-({[N-(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate; Oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate; Oxetan-3-yl 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 31 32  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
 12 25  1  0  0  0  0
 10 26  2  0  0  0  0
  7 27  2  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3902

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC(F)F)=CC(OC(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)

> <INCHI_KEY>
InChIKey=ZTYVMAQSHCZXLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.156276074915446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
468.036282268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12F4N4O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.961425511

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
468.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.116520788859468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.456544481717573

> <JCHEM_PKA_STRONGEST_BASIC>
0.3915788369888521

> <JCHEM_POLAR_SURFACE_AREA>
145.81

> <JCHEM_REFRACTIVITY>
95.12040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
primisulfuron-methyl

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3902

> <NAME>
Primisulfuron-methyl

> <CAS>
86209-51-0

> <SYNONYMS>
Beacon; Methyl 2-({[4,6-bis(difluoromethoxy)-2-pyrimidinyl]carbamoyl}sulfamoyl)benzoate; Methyl 2-[({[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoyl}amino)sulfonyl]benzoate; Methyl 2-[[[[[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]benzoate; Methyl 2-{[({[4,6-bis(difluoromethoxy)-2-pyrimidinyl]amino}carbonyl)amino]sulfonyl}benzoate; Rifle; Tell

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301052D          

 23 24  0  0  0  0            999 V2000
    1.2375    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -4.5079    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3903

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

> <INCHI_KEY>
InChIKey=TVLSRXXIMLFWEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73391273933435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
375.030809892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16Cl3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.6239054856666657

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
376.665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7521170845693548

> <JCHEM_POLAR_SURFACE_AREA>
47.36

> <JCHEM_REFRACTIVITY>
90.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prochloraz

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3903

> <NAME>
Prochloraz

> <CAS>
67747-09-5

> <SYNONYMS>
N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-pyrazole-1-carboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301052D          

 31 30  0  0  0  0            999 V2000
   -0.6668    2.3650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0476    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    2.3650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9091    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    2.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2350    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  2  0  0  0  0
 17 30  2  0  0  0  0
M  CHG  3   1  -1  16  -1  31   2
M  END
> <DATABASE_ID>
T3D3904

> <DATABASE_NAME>
t3db

> <SMILES>
[Ca++].CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O.CCC(=O)C1C(=O)CC(CC1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C10H12O5.Ca/c2*1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h2*5,9H,2-4H2,1H3,(H,14,15);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=SAZAPFZGSHYFGB-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.89040007530412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
462.083888079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22CaO10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
0.8084956636666667

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
462.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1822402614079035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5984835978446714

> <JCHEM_PKA_STRONGEST_BASIC>
-7.404978456471426

> <JCHEM_POLAR_SURFACE_AREA>
91.34

> <JCHEM_REFRACTIVITY>
60.48730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(3,5-dioxo-4-propanoylcyclohexane-1-carboxylate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3904

> <NAME>
Prohexadione-calcium

> <CAS>
127277-53-6

> <SYNONYMS>
3,5-Dioxo-4-propionyl-cyclohexanecarboxylic acid calcium salt; Calcium bis(3,5-dioxo-4-propanoylcyclohexanecarboxylate); Calcium bis(3,5-dioxo-4-propionylcyclohexanecarboxylate)

> <TYPES>
Industrial/Workplace Toxin; Synthetic Compound; Plant Growth Regulator

$$$$

  Mrv0541 04251301052D          

 28 28  0  0  0  0            999 V2000
    1.1461    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    0.1825    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    2.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -1.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -3.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -2.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -1.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  4 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   3  -1  28   1
M  END
> <DATABASE_ID>
T3D3911

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1

> <INCHI_KEY>
InChIKey=JRQGDDUXDKCWRF-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.352052514971696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
420.071564283

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N4NaO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [2-(methoxycarbonyl)benzenesulfonyl](4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)azanide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
2.024218756666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
420.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390435375744608

> <JCHEM_PKA_STRONGEST_BASIC>
-5.129442475165999

> <JCHEM_POLAR_SURFACE_AREA>
131.88

> <JCHEM_REFRACTIVITY>
92.0112

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [2-(methoxycarbonyl)benzenesulfonyl](4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3911

> <NAME>
Propoxycarbazone-sodium

> <CAS>
181274-15-7

> <SYNONYMS>
Methyl 2-[[[(4,5-dihydro-4-methyl-5-oxo-3-propoxy-1H-1,2,4-triazol-1-yl)carbonyl]amino]sulfonyl]benzoate sodium salt; Olympus; Procarbazone sodium; Procarbazone-sodium; Sodium N-{[2-(methoxycarbonyl)phenyl]sulfonyl}-4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carboximidate; Sodium {[2-(methoxycarbonyl)phenyl]sulfonyl}[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]azanide

> <TYPES>
Organic Compound; Pesticide; Ether; Amide; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 22 23  0  0  1  0            999 V2000
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3920

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8372797076851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.056190477666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
302.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088175488996406

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.71

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-(+)-allethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3920

> <NAME>
S-Bioallethrin

> <CAS>
28434-00-6

> <SYNONYMS>
(1S)-3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; (S)-3-Allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate; Bioallethrin S-cyclopentenyl; Bioallethrin S-cyclopentenyl isomer

> <TYPES>
Organic Compound; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3922

> <DATABASE_NAME>
t3db

> <SMILES>
CCNC1=NC(NCC)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.752319971191046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
201.078123116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2,N4-diethyl-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.781026570333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
201.657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.005974556810823

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.74665765731999

> <JCHEM_PKA_STRONGEST_BASIC>
3.233124298370309

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
57.797

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
simazine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3922

> <NAME>
Simazine

> <CAS>
122-34-9

> <SYNONYMS>
2,4-Bis(ethylamino)-6-chloro-1,3,5-triazine; 2,4-Bis(ethylamino)-6-chloro-S-triazine; 2-chloro-4,6-Bis(ethylamino)-1,3,5-triazine; 2-chloro-4,6-Bis(ethylamino)-S-triazine; 6-chloro-N(2),N(4)-Diethyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine; Gesatop; Princep; Simanex

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 20 20  0  0  0  0            999 V2000
    0.4125    3.1895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3927

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3

> <INCHI_KEY>
InChIKey=AWYOMXWDGWUJHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20530254059404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
318.116699814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23N2O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-2-tert-butylpyrimidin-5-yl O-ethyl O-propan-2-yl phosphorothioate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.365367059666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
318.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.5604841013133941

> <JCHEM_POLAR_SURFACE_AREA>
53.47

> <JCHEM_REFRACTIVITY>
84.77440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-2-tert-butylpyrimidin-5-yl O-ethyl O-isopropyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3927

> <NAME>
Tebupirimfos

> <CAS>
96182-53-5

> <SYNONYMS>
O-(2-(1,1-Dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) phosphorothioate; O-(2-Tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate; Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester; Phostebupirim; Tebupirimphos

> <TYPES>
Organic Compound; Pesticide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 04251301062D          

 23 24  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3929

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C(=N/OC\C=C\Cl)C1=C(O)CC(CC1=O)C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+

> <INCHI_KEY>
InChIKey=IOYNQIMAUDJVEI-BMVIKAAMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25393579603417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.139385968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9086462389999994

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
341.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.102900161042987

> <JCHEM_PKA_STRONGEST_BASIC>
1.6899612108495041

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
91.15509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-1-({[(2E)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3929

> <NAME>
Tepraloxydim

> <CAS>
149979-41-9

> <SYNONYMS>
(EZ)-(RS)-2-{1-[(2E)-3-Chloroallyloxyimino]propyl}-3-hydroxy-5-perhydropyran-4-ylcyclohex-2-en-1-one; 2-(N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one; 2-[(1E)-N-{[(2E)-3-Chloro-2-propen-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-2-cyclohexen-1-one; 2-[(1E)-N-{[(2E)-3-Chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one; trans-2-[1-(3-Chloroallyloxyimino)propyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)-2-cyclohexen-1-one

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09061400242D          

 14 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407    1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3931

> <DATABASE_NAME>
t3db

> <SMILES>
N1C2=CC=CC=C2N=C1C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02013833415018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.036067929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.328917354333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
201.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276095741722969

> <JCHEM_PKA_STRONGEST_BASIC>
4.075780780042961

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
64.9065

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testo

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3931

> <NAME>
Thiabendazole

> <CAS>
148-79-8

> <SYNONYMS>
1yvm; 2-(1,3-Thiazol-4-yl)-1H-benzimidazole; 2-(1,3-Thiazol-4-yl)benzimidazole; 2-(4'-Thiazolyl)benzimidazole; 2-(4-Thiazolyl)-1H-Benzimidazole; 2-(4-Thiazolyl)-Benzimidazole; 2-(4-Thiazolyl)benzimidazole; 2-(Thiazol-4-yl)benzimidazole; 2-Thiazol-4-yl-1H-benzoimidazole; 2-Thiazole-4-ylbenzimidazole; 2-[4-Thiazoly]benzimidazole; 4-(2-benzimidazolyl)thiazole; 5-(4-Thiazolyl)benzimidazole; Apl-luster; Arbotect; Biogard; Bioguard; Bovizole; Captan t; Chemviron TK 100; Cropasal; Drawipas; E-z-Ex; Eprofil; Equivet TZ; Equizole; Equizole a; Helmindrax octelmin; Hokustar HP; Hymush; Lombristop; Mertec; Mertect; Mertect 160; Mertect 340f; Mertect LSP; Metasol tk 10; Metasol TK 100; Metasol TK-100; Mintesol; Mintezol; Mintezole; Minzolum; MK 360; Mycozol; Nemacin; Nemapan; Omnizole; Ormogal; Pitrizet; Polival; RPH; Sanaizol 100; Sistesan; Storite; Syntol M100; TBDZ; TBZ; TBZ 6; TBZ 60W; Tebuzate; Tecto; Tecto 10P; Tecto 40F; Tecto 60; Tecto b; Tecto RPH; Testo; Thiaben; Thiabendazol; Thiabendazole(usan); Thiabendazole, BAN, BSI, ISO, JMAF, USAN; Thiabendazolum; Thiabendole; Thiabenzazole; Thiabenzole; Thibendole; Thibenzol; Thibenzole; Thibenzole 200; Thibenzole att; Thiprazole; Tiabenda; Tiabendazol; Tiabendazole; Tiabendazole, INN; Tiabendazolum; Tibimix 20; TMG; Tobaz; Top form wormer; Tresaderm; Triasox; Tubazole

> <TYPES>
Organic Compound; Pesticide; Drug; Food Toxin; Metabolite; Anthelmintic; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 04251301062D          

 18 19  0  0  0  0            999 V2000
   -0.6078   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1035   -5.4109    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
T3D3932

> <DATABASE_NAME>
t3db

> <SMILES>
CN1COCN(CC2=CN=C(Cl)S2)\C1=N/[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-

> <INCHI_KEY>
InChIKey=NWWZPOKUUAIXIW-FLIBITNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.68045969748525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.019287608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10ClN5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
1.2940841210000005

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
291.715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.40930702818341635

> <JCHEM_POLAR_SURFACE_AREA>
86.78

> <JCHEM_REFRACTIVITY>
65.8154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamethoxam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3932

> <NAME>
Thiamethoxam

> <CAS>
153719-23-4

> <SYNONYMS>
3-(2-Chloro-1,3-thiazol-5-ylmethyl)-5-methyl-1,3,5-oxadiazinan-4-ylidene(nitro)amine; 3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine; 3-[(2-Chloro-5-thiazolyl)methyl]tetrahydro-5-methyl-N-nitro-4H-1,3,5-oxadiazin-4-imine; Actara; Adage; Cruiser; Diacloden

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Insecticide; Synthetic Compound

$$$$

  Mrv0541 02241204562D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
T3D0355

> <DATABASE_NAME>
t3db

> <SMILES>
O[N+](=O)O[Hg]

> <INCHI_IDENTIFIER>
InChI=1S/Hg.HNO3/c;2-1(3)4/h;(H,2,3,4)/q+1;

> <INCHI_KEY>
InChIKey=APVFXCODGAREMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.500128191202494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
264.966268507

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
HHgNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1,3-dioxa-2-aza-4-mercurabut-1-en-2-ium

> <JCHEM_LOGP>
-2.2807747701357632

> <JCHEM_MASS>
263.6

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.405308496203514

> <JCHEM_PKA_STRONGEST_BASIC>
-5.799887753125996

> <JCHEM_POLAR_SURFACE_AREA>
49.540000000000006

> <JCHEM_REFRACTIVITY>
9.376100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1,3-dioxa-2-aza-4-mercurabut-1-en-2-ium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0355

> <NAME>
Mercury(I) nitrate

> <CAS>
10415-75-5

> <SYNONYMS>
Mercurous nitrate; Mercury mononitrate; Mercury nitrate; Mercury(I) nitric acid

> <TYPES>
Inorganic Compound; Mercury Compound; Nitrite; Nitrate; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 26 27  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3936

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

> <INCHI_KEY>
InChIKey=XOPFESVZMSQIKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.35339839011002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.056067044

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN5O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(2-chloroethoxy)benzenesulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.549445342333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
401.825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.066929010006987

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4332658204553663

> <JCHEM_PKA_STRONGEST_BASIC>
0.3006115159623617

> <JCHEM_POLAR_SURFACE_AREA>
132.4

> <JCHEM_REFRACTIVITY>
96.16330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triasulfuron

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3936

> <NAME>
Triasulfuron

> <CAS>
82097-50-5

> <SYNONYMS>
1-[2-(2-Chloroethoxy)phenylsulfonyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea; 2-(2-Chloroethoxy)-N-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}benzenesulfonamide; Logran

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Herbicide; Synthetic Compound

$$$$

  Mrv0541 04251301072D          

 12 11  0  0  0  0            999 V2000
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3938

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

> <INCHI_KEY>
InChIKey=NFACJZMKEDPNKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.554444718019873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.922578377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8Cl3O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.1382621260000003

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
257.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.118214666564326

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934092904844763

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
47.5918

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
briten

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3938

> <NAME>
Trichlorfon

> <CAS>
52-68-6

> <SYNONYMS>
(+-)-Trichlorfon; 1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester; Chlorophos; Methyl chlorophos; Metrifonate; Metrifonato; Metrifonatum

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422372D          

 13 14  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3949

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

> <INCHI_KEY>
InChIKey=YXVFYQXJAXKLAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.970841154131787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylphenol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
170.2072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892062068569023

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4821560557959055

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3949

> <NAME>
4-Phenylphenol

> <CAS>
92-69-3

> <SYNONYMS>
4-Biphenylol; 4-Diphenylol; 4-Hydroxybiphenyl; 4-Hydroxydiphenyl; P-Biphenylol; P-Hydroxybiphenyl; P-Hydroxydiphenyl; P-Phenylphenol; Para-hydroxydiphenyl; Para-phenylphenol

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

$$$$

  Mrv0541 09101416202D          

 37 40  0  0  1  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  6  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 15 24  1  6  0  0  0
 25  9  1  0  0  0  0
 26 16  2  0  0  0  0
 17 27  1  6  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  6  0  0  0
  7 33  1  1  0  0  0
 10 34  1  6  0  0  0
 14 35  1  6  0  0  0
 15 36  1  1  0  0  0
 17 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3950

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

> <INCHI_KEY>
InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2070733757908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
444.153265754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-5.219303978494502

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
444.4346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6410315317430682

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7224942559404264

> <JCHEM_PKA_STRONGEST_BASIC>
13.835224252857259

> <JCHEM_POLAR_SURFACE_AREA>
182.61

> <JCHEM_REFRACTIVITY>
124.82849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-doxycycline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3950

> <NAME>
Doxycycline

> <CAS>
564-25-0

> <SYNONYMS>
(4S,4AR,5S,5ar,6R,12as)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; 5-Hydroxy-alpha-6-deoxytetracycline; 6-alpha-deoxy-5-oxytetracycline; 6alpha-Deoxy-5-oxytetracycline; 6α-deoxy-5-oxytetracycline; Adoxa; Alodox; Atridox; Doryx; Doxcycline anhydrous; Doxiciclina; Doxy; Doxycin; Doxycyclin; Doxycycline (anhydrous); Doxycycline Hyclate; Doxycycline Monohydrate; Doxycyclinum; Doxylin; Doxytetracycline; Jenacyclin; Microdox; Monodox; Morgidox; NicAzelDoxyKit; Nu-Doxycycline; Ocudox; Oracea; Periostat; Supracyclin; Vibra-Tabs; Vibramycin

> <TYPES>
Organic Compound; Drug; Antimalarial; Anti-Bacterial Agent; Metabolite; Synthetic Compound; Tetracycline

$$$$

  Mrv0541 09101416212D          

 37 40  0  0  1  0            999 V2000
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21  1  1  6  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 14 24  1  6  0  0  0
 25  8  1  0  0  0  0
 26 15  2  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  6  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 20  1  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 12 34  1  6  0  0  0
 13 35  1  6  0  0  0
 14 36  1  1  0  0  0
 17 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3953

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)[C@@]2([H])C(=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]13[H])C(=O)C1=C(C=CC=C1O)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

> <INCHI_KEY>
InChIKey=IWVCMVBTMGNXQD-PXOLEDIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.55172544314945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
460.148180376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-6.415321120900096

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
460.434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.5617711361543911

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7983731848616094

> <JCHEM_PKA_STRONGEST_BASIC>
13.62000065354652

> <JCHEM_POLAR_SURFACE_AREA>
202.84

> <JCHEM_REFRACTIVITY>
126.33479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxytetracycline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3953

> <NAME>
Oxytetracycline

> <CAS>
79-57-2

> <SYNONYMS>
2058-46-0 (Mono-hydrochloride); 5-Hydroxy-Tetracycline; 5-Hydroxytetracycline; 6153-64-6 (Di-hydrate); 6153-65-7 (Di-hydrochloride salt, di-hydrate); 7179-50-2 (Calcium (1:1) salt); 79-57-2 (ANHYDROUS); Abbocin; Adamycin; Anglocycline; Antibiotic TM 25; Berkmycen; Biostat; Biostat pa; Bisolvomycin; Corsamycin; Dabicycline; Dalimycin; Embryostat; Fanterrin; Galsenomycin; Geomycin; Geotilin; Hydroxytetracycline; Hydroxytetracyclinum; Imperacin; Lenocycline; Liquamycin; Liquamycin LA 200; Macocyn; Medamycin; Mepatar; Mycoshield TMQTHC 20; NSC 9169; NSC9169 (HCL); Oksisyklin; Ossitetraciclina; OTC; Oxacin; Oxacycline; Oxitetraciclina; Oxitetracyclin; Oxitetracyclinum; Oxy-kesso-tetra; Oxydon; Oxymycin; Oxymykoin; Oxypam; Oxypan; Oxysteclin; Oxyterracin; Oxyterracine; Oxyterracyna; Oxyterracyne; Oxytetracid; Oxytetracyclin; Oxytétracycline; Oxytetracycline (anhydrous); Oxytetracycline amphoteric; Oxytetracycline anhydrous; Oxytetracycline calcium; Oxytetracyclinum; Pennox 200; Proteroxyna; Riomitsin; Ryomycin; Solkaciclina; Stecsolin; Stevacin; Tarocyn; Tarosin; Teravit; Terrados; Terrafungine; Terramitsin; Terramycin; Tetran; Tetrasona; Unimycin; Ursocyclin; Ursocycline; Vendarcin

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Synthetic Compound; Tetracycline

$$$$

  Mrv0541 09101416212D          

 22 22  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
  8 14  1  6  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
  9 17  1  6  0  0  0
 11 18  1  4  0  0  0
 19 15  2  0  0  0  0
 20 15  2  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D3954

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](CO)(N=C(O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.005016019030794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
322.012326918

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12Cl2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.698307615

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
323.129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618696223268259

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0067361292987456

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0529750020678218

> <JCHEM_POLAR_SURFACE_AREA>
118.87

> <JCHEM_REFRACTIVITY>
73.72239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloramphenicol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3954

> <NAME>
Chloramphenicol

> <CAS>
56-75-7

> <SYNONYMS>
Brochlor; Chloramex; Chloramphenicolum; Chlornitromycin; Chlorocid; Chlorocol; Chloromycetin; Chlorsig; Cloramfenicol; D-(-)-2,2-Dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-P-nitrophenylethyl)acetamide; D-(-)-threo-1-P-Nitrophenyl-2-dichloroacetylamino-1,3-propanediol; Fenicol; Globenicol; Halomycetin; Laevomycetinum; Levomicetina; Levomycetin; Oleomycetin; Sificetina

> <TYPES>
Organic Compound; Drug; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400262D          

 20 22  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3963

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <INCHI_KEY>
InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.576513845287977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.076872389666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.088397479737148

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5462698153602235

> <JCHEM_PKA_STRONGEST_BASIC>
-5.345613136233476

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
71.6829

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
genistein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3963

> <NAME>
Genistein

> <CAS>
446-72-0

> <SYNONYMS>
4',5, 7-Trihydroxyisoflavone; 4',5,7-Trihydroxy-Isoflavone; 4,5,7-Trihydroxy Iso-Flavone; 5,7,4'-Trihydroxyisoflavone; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one; Genistein 85% HPLC; Genisteol; Genisterin; Prunetol; Sophoricol

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Protein Kinase Inhibitor; Industrial/Workplace Toxin; Natural Compound; Anticarcinogenic Agent; Phytoestrogen

$$$$

  Mrv0541 08291400272D          

 19 20  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3965

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

> <INCHI_KEY>
InChIKey=JDJPNKPFDDUBFV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.194527773763117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.647523467666667

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
258.2693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.333559153112283

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.832218337443113

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912202076859793

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
71.69990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-desmethylangolensin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3965

> <NAME>
O-Desmethylangolensin

> <CAS>
21255-69-6

> <SYNONYMS>
2',4'-Dihydroxy-2-(p-hydroxyphenyl)-Propiophenone; 2,4-Dihydroxyphenyl p-hydroxyphenethyl ketone; O-Demethylangolensin; O-Demethylangolesin

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400272D          

  9  8  0  0  0  0            999 V2000
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3969

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)

> <INCHI_KEY>
InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.861474250830542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
154.039495352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethoxyphosphinic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.449433532

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MASS>
154.1015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9461590156856676

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
33.1137

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl phosphoric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3969

> <NAME>
Diethylphosphate

> <CAS>
598-02-7

> <SYNONYMS>
DEP; Di-Ethyl phosphate; Diethyl acid phosphate; Diethyl hydrogen phosphate; Diethyl phosphate; Diethyl phosphoric acid; Diethylphosphic acid; Diethylphosphoric acid; DPF; Ethyl phosphate; O,O-Diethyl hydrogen phosphate; O,O-Diethyl phosphate; O,O-Diethylphosphoric acid; Phosphoric acid diethyl ester

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 11 11  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3977

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

> <INCHI_KEY>
InChIKey=LXCFILQKKLGQFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.146895116351764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
152.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6731574583333335

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
152.1473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50311531147631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0642205225851145

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
40.0642

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3977

> <NAME>
Methylparaben

> <CAS>
99-76-3

> <SYNONYMS>
4-(Methoxycarbonyl)phenol; 4-Hydroxybenzoic acid methyl ester; Benzoic acid, 4-hydroxy-, methyl ester; Benzoic acid, p-hydroxy-, methyl ester; Methyl 4-hydroxybenzoate; Methyl ester of p-hydroxybenzoic acid; Methyl p-hydroxybenzoate; Methyl p-oxybenzoate; Methyl paraben; Methyl parahydroxybenzoate; Methyl parasept; Methyl-p-hydroxybenzoate; Nipagin M; P-Carbomethoxyphenol; P-Hydroxybenzoic acid methyl ester; P-Hydroxybenzoic acid, methyl ester; P-Hydroxybenzoic methyl ester; P-Methoxycarbonylphenol; Tegosept M

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Food Additive

$$$$

  Mrv0541 02241205362D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0360

> <DATABASE_NAME>
t3db

> <SMILES>
C[Hg]Cl

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

> <INCHI_KEY>
InChIKey=BABMCXWQNSQAOC-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.085132050566715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
251.962953407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3ClHg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(methyl)mercury

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.7058

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
251.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
11.9164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylmercury chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0360

> <NAME>
Methylmercuric chloride

> <CAS>
125-09-3

> <SYNONYMS>
Carbocyclic bvdu; CH3HgCl; Chloromethylmercury; MeHgCl; Mercury methyl chloride; Methylmercury chloride; Monomethylmercury chloride

> <TYPES>
Mercury Compound; Organic Compound; Pesticide; Organometallic; Pollutant; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 13 13  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3979

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <INCHI_KEY>
InChIKey=QELSKZZBTMNZEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.34862036697895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.552487808

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
180.2005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500030087255478

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410476854477

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.33680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylparaben

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3979

> <NAME>
Propylparaben

> <CAS>
94-13-3

> <SYNONYMS>
4-Hydroxybenzoic acid propyl ester; 4-Hydroxybenzoic acid propylester; 4-Hydroxybenzoic acid, propyl ester; Aseptoform p; Benzoic acid, 4-hydroxy-, propyl ester; Benzoic acid, p-hydroxy-, propyl ester; Betacide p; Betacine p; Chemacide PK; Chemocide PK; Chemoside PK; Lexgard p; N-Propyl 4-hydroxybenzoate; N-Propyl p-hydroxybenzoate; N-Propyl-p-hydroxybenzoate; N-Propylparaben; Nipagin p; Nipasol; P-Hydroxybenzoic acid N-propyl ester; P-Hydroxybenzoic acid propyl ester; P-Hydroxybenzoic acid, propyl ester; P-Hydroxybenzoic propyl ester; P-Hydroxypropyl benzoate; Propagin; Propyl 4-hydroxybenzoate; Propyl aseptoform; Propyl butex; Propyl chemosept; Propyl chemsept; Propyl p-hydroxybenzoate; Propyl paraben; Propyl parahydroxybenzoate; Propyl parasept; Propyl-4-hydroxybenzoate; Propyl-paraben; Propylparaben, USAN; Propylparasept; Protaben p; Solbrol P; Tegosept p

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Preservative; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08291400282D          

 13 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3981

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

> <INCHI_KEY>
InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74849701884903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylphenol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
170.2072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
53.17510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-phenylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3981

> <NAME>
2-Biphenylol

> <CAS>
90-43-7

> <SYNONYMS>
(1,1'-Biphenyl)-2-ol; (1,1-Biphenyl)-2-ol; 1,1'-Biphenyl-2-ol; 1-Hydroxy-2-phenylbenzene; 2-Fenylfenol; 2-Hydroxy biphenyl; 2-Hydroxy-1,1'-biphenyl; 2-Hydroxybiphenyl; 2-Hydroxydiphenyl; 2-Phenylphenol, BSI, ISO; Biphenylol; Dowicide 1; E231; FEMA 3959; HBP; Hydroxdiphenyl; Hydroxy-2-phenylbenzene; Hydroxybiphenyl; Manusept; Nectryl; Nipacide OPP; O-Biphenylol; O-Diphenylol; O-Hydroxybiphenyl; O-Hydroxydiphenyl; O-Phenyl phenol; O-Phenylphenate; O-Phenylphenol; O-Xenol; O-Xonal; OPP?; Ortho-phenylphenate; Ortho-phenylphenol; Orthohydroxydipbenyl; Orthohydroxydiphenyl; Orthophenylphenol; Orthoxenol; Phenylphenol; Rotoline; Stellisept; Torsite

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Preservative; Household Toxin; Natural Compound; Food Additive

$$$$

  Mrv0541 08291400292D          

 14 16  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3990

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC2=C(CC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2

> <INCHI_KEY>
InChIKey=PVUBSZGNXLNTLX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.383760637333065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-3-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4354540673333336

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
182.2179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.971976132634506

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.975501627132134

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4698149504850955

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.8543

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-fluoren-3-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3990

> <NAME>
3-Hydroxyfluorene

> <CAS>
6344-67-8

> <SYNONYMS>
9H-fluoren-3-ol

> <TYPES>
Organic Compound; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205292D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0361

> <DATABASE_NAME>
t3db

> <SMILES>
C[Hg]C

> <INCHI_IDENTIFIER>
InChI=1S/2CH3.Hg/h2*1H3;

> <INCHI_KEY>
InChIKey=ATZBPOVXVPIOMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
6.930178913692572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
232.017575796

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylmercury

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.6316000000000002

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
230.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
11.0982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylmercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0361

> <NAME>
Dimethyl mercury

> <CAS>
593-74-8

> <SYNONYMS>
Dimethylmercury; HgMe2; Methylmercury; [HgMe2]

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

$$$$

  Mrv0541 08291400322D          

 52 57  0  0  1  0            999 V2000
    5.8429   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232   -0.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9686   -0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9354   -0.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2157    0.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8717    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1551   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -0.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    0.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960    1.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 13  1  1  6  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  1  1  0  0  0
 17  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  2  1  1  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  1  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 18 31  1  6  0  0  0
 19 32  1  6  0  0  0
 33 20  2  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  6  0  0  0
 27 37  1  1  0  0  0
 29 38  1  1  0  0  0
 39 11  1  0  0  0  0
 39 20  1  0  0  0  0
 40 13  1  0  0  0  0
 40 25  1  0  0  0  0
 15 41  1  1  0  0  0
 25 41  1  1  0  0  0
 13 42  1  1  0  0  0
 15 43  1  6  0  0  0
 16 44  1  6  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 19 47  1  6  0  0  0
 21 48  1  6  0  0  0
 22 49  1  6  0  0  0
 23 50  1  1  0  0  0
 24 51  1  1  0  0  0
 25 52  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4018

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@]([H])(C[C@@]([H])(O)[C@]4(CO)[C@@]3([H])[C@]([H])(O)C[C@]12C)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.765486173577926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
584.283276872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H44O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.7818058896666673

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
584.6525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210394291601636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446894362235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503841755458543

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999994

> <JCHEM_REFRACTIVITY>
140.83380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ouabain

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4018

> <NAME>
Ouabain

> <CAS>
630-60-4

> <SYNONYMS>
3-(alpha-L-Rhamnopyranosyloxy)-1beta,5beta,11alpha,14,19-pentahydroxy-5beta-card-20(22)-enolide; G-Strophanthin; Ouabagenin L-Rhamnoside; Ouabagenin-L-rhamnosid; Ouabain anhydrous; Ouabain Octahydrate; Ouabain, Octahydrate; Ouabaine; Oubain; Strodival; Strophanthin G; Strophanthin-G

> <TYPES>
Organic Compound; Ester; Drug; Enzyme Inhibitor; Cardiotonic Agent; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291400342D          

 26 31  0  0  0  0            999 V2000
    1.7862    5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    2.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    3.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    3.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    3.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    4.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    4.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4026

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC23C4NC5=CC=CC=C5C2(CCN4C)C1NC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3

> <INCHI_KEY>
InChIKey=XSYCDVWYEVUDKQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.764926914705896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
346.215746852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4,6,8,13,15,17-hexaene

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.8468884386666664

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
346.4686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.861890429830527

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861890429830527

> <JCHEM_PKA_STRONGEST_BASIC>
7.599012478897534

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
107.90819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4,6,8,13,15,17-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4026

> <NAME>
(+)-Calycanthine

> <CAS>
595-05-1

> <SYNONYMS>
Calycanthine

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400542D          

 26 28  0  0  0  0            999 V2000
    2.4663   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -4.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -4.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -3.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -3.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -3.8451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 24  2  1  0  0  0  0
 24  8  1  0  0  0  0
 25  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4039

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)OCC1NC(=N)N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC12

> <INCHI_IDENTIFIER>
InChI=1/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)

> <INCHI_KEY>
InChIKey=ARSXTTJGWGCRRR-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15803143336175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
395.085931245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N7O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[10,10-dihydroxy-2,6-diimino-9-(sulfooxy)-decahydropyrrolo[1,2-c]purin-4-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-8.864234373940121

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
395.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-1.8478663985808215

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.350753033183138

> <JCHEM_PKA_STRONGEST_BASIC>
11.08028889214067

> <JCHEM_POLAR_SURFACE_AREA>
244.39999999999995

> <JCHEM_REFRACTIVITY>
111.13039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[10,10-dihydroxy-2,6-diimino-9-(sulfooxy)-hexahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4039

> <NAME>
Gonyautoxin II

> <CAS>
60508-89-6

> <SYNONYMS>
[(3aS,4R,9R,10aS)-2,6-Diamino-9,10,10-trihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate dihydrochloride; [(3aS,4R,9R,10aS)-9,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate dihydrochloride

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400552D          

 61 69  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D4042

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3

> <INCHI_KEY>
InChIKey=ZGVSETXHNHBTRK-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.79199883597258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
867.498020671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H73NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
-0.4348012784009515

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
868.0588

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.568179792882962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.220431599446615

> <JCHEM_PKA_STRONGEST_BASIC>
11.784741339747352

> <JCHEM_POLAR_SURFACE_AREA>
240.68999999999994

> <JCHEM_REFRACTIVITY>
216.55360000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-solanine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4042

> <NAME>
alpha-Solanine

> <CAS>
20562-02-1

> <SYNONYMS>
a-Solanine; Solanine; α-Solanine

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400572D          

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M  END
> <DATABASE_ID>
T3D4050

> <DATABASE_NAME>
t3db

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3

> <INCHI_KEY>
InChIKey=TYNQWWGVEGFKRU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
96.30793969904286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
851.503106049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H73NO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
0.6103215601378127

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
852.0594

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.563149400649408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218002600948315

> <JCHEM_PKA_STRONGEST_BASIC>
11.784001120236216

> <JCHEM_POLAR_SURFACE_AREA>
220.45999999999995

> <JCHEM_REFRACTIVITY>
215.00990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4050

> <NAME>
alpha-Chaconine

> <CAS>
20562-03-2

> <SYNONYMS>
a-Chaconine; Chaconine; α-Chaconine

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 08291400582D          

 27 28  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -3.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  6  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 14 19  1  6  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 25  7  1  0  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4053

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)O[C@@]([H])(C)CCC[C@@]([H])(O)CCC1

> <INCHI_IDENTIFIER>
InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/s2

> <INCHI_KEY>
InChIKey=FPQFYIAXQDXNOR-BTMLKLFTNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.484963367918034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
320.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.166664804

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
320.3802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383903089096375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537725924169745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452366966016095

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
89.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-zearalenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4053

> <NAME>
beta-Zearalenol

> <CAS>
71030-11-0

> <SYNONYMS>
b-Zearalenol; beta-trans-Zearalenol; β-Zearalenol

> <TYPES>
Organic Compound; Ether; Ester; Metabolite; Fungal Toxin; Natural Compound

$$$$

  Mrv0541 08291400592D          

 50 53  0  0  1  0            999 V2000
    3.9189    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8310    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689    6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    7.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    5.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0200    3.6215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5067    3.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9785   -0.0910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0314    6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    6.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0204    0.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9304    3.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6523    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5095    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    4.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9120    4.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    2.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2831    3.9530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2440   -0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    8.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    0.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    5.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    2.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    6.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    3.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    6.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    3.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939    4.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  6  0  0  0
 18 11  1  0  0  0  0
 19  2  1  1  0  0  0
 19 15  1  0  0  0  0
 20  3  1  6  0  0  0
 21  4  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  2  0  0  0  0
 23 10  2  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  6  0  0  0
 26 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  1  0  0  0
 29 20  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 15  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 16  1  1  0  0  0
 32 30  1  0  0  0  0
 21 33  1  6  0  0  0
 34 23  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 31 37  1  1  0  0  0
 38  7  1  0  0  0  0
 24 38  1  1  0  0  0
 39 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  1  0  0  0  0
 41 32  1  0  0  0  0
 42 31  1  0  0  0  0
 42 32  1  0  0  0  0
 18 43  1  1  0  0  0
 19 44  1  6  0  0  0
 20 45  1  1  0  0  0
 21 46  1  6  0  0  0
 24 47  1  1  0  0  0
 25 48  1  6  0  0  0
 26 49  1  1  0  0  0
 29 50  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4056

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(O)[C@@]1([H])CC(=O)O[C@@]2([H])C[C@]3(O[C@]([H])([C@@]([H])(C)CC[C@]([H])(OC)C4=CC(O)=CC=C4)[C@@]2([H])C)O[C@@](O)(CC(=O)O1)[C@]([H])(C)CC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26-,29+,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=REAZZDPREXHWNV-HJUJCDCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.29476938388667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
592.324747756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H48O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.266458111999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
592.7175

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.52032933520477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361696162316157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342786881768538

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
152.09050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1¹,⁵]octadecane-7,11-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4056

> <NAME>
Debromoaplysiatoxin

> <CAS>
52423-28-6

> <TYPES>
Organic Compound; Ether; Ester; Marine Toxin; Bacterial Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291400592D          

 28 30  0  0  1  0            999 V2000
    7.0589   -2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -0.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    0.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6386   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -0.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8529   -0.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8501   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    1.4990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1943   -0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315   -0.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -1.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269   -0.8264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  2  1  1  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 18  3  1  1  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  6  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 11 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4059

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C)=C1/C[C@@]([H])(C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@]([H])(OC1=O)[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1

> <INCHI_KEY>
InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84332232166074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.173272915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0¹⁴,¹⁷]heptadec-11-ene-3,8-dione

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6438626153333336

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
335.3948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370863309435826

> <JCHEM_PKA_STRONGEST_BASIC>
7.136068783494925

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
89.40659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
senecionine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4059

> <NAME>
Senecionine

> <CAS>
130-01-8

> <SYNONYMS>
Aureine; Senecionin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401002D          

 25 26  0  0  1  0            999 V2000
   -0.6674    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    4.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    5.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  1  0  0  0
  6  3  1  1  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
  8 14  1  6  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
 17  4  1  0  0  0  0
 11 17  1  1  0  0  0
 18  5  1  0  0  0  0
 18  7  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  6  0  0  0
  8 22  1  1  0  0  0
  9 23  1  6  0  0  0
 10 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4063

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=TYWXNGXVSZRXNA-NVZSGMJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.33770334296856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
276.084517488

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-1.8645549989999997

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
276.2399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.213455353482614

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.680057856271231

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834237218566

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
59.623200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranunculin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4063

> <NAME>
Ranunculin

> <CAS>
644-69-9

> <TYPES>
Organic Compound; Ester; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401022D          

 31 34  0  0  1  0            999 V2000
    3.4392    2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9181   -0.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.9861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4725    1.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7172    1.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7271    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.5649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5207    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    0.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6501    1.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9569    1.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5323   -1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    3.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    3.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    0.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044    0.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.7521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  1  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22 15  2  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  6  0  0  0
 19 25  1  1  0  0  0
 20 26  1  1  0  0  0
 10 27  1  6  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
 14 30  1  1  0  0  0
 16 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4069

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=QGVLYPPODPLXMB-UBTYZVCOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.926065384048776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
364.188588628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.7808827443333325

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
364.4327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.231045563777506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482950616293962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316134685030455

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
95.77739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phorbol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4069

> <NAME>
Phorbol

> <CAS>
17673-25-5

> <SYNONYMS>
4,9,12beta,13,20-Pentahydroxy-1,6-tigliadien-3-on; 4,9,12beta,13,20-Pentahydroxytiglia-1,6-dien-3-one

> <TYPES>
Organic Compound; Ester; Plant Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401042D          

 38 43  0  0  1  0            999 V2000
   -0.8823    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7051    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2147    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370    0.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6729    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    0.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2179    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0414    1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0100    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2937    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5129    0.2047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1583    0.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272    0.9396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9337   -0.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    0.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    1.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    2.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    1.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 15  1  1  1  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  6  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 21  6  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  1  0  0  0
 26  9  1  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 14  1  0  0  0  0
 28 25  1  0  0  0  0
 19 29  1  1  0  0  0
 30 24  1  0  0  0  0
 27 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  1  0  0  0
 19 33  1  6  0  0  0
 20 34  1  6  0  0  0
 21 35  1  1  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4082

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@]([H])(C)CN[C@@]1([H])[C@@]([H])(C)[C@@]1(CC[C@]3([H])C(C[C@@]4([H])[C@@]3([H])CC=C3C[C@@]([H])(O)CC[C@]43C)=C1C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=QASFUMOKHFSJGL-LAFRSMQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90505200549313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.313729561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-5'-ol

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.796466610333332

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
411.6199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2042894053165

> <JCHEM_PKA_STRONGEST_BASIC>
10.034026772534146

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
122.16909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4082

> <NAME>
Cyclopamine

> <CAS>
4449-51-8

> <SYNONYMS>
11-Deoxyjervine; [3H]-Cyclopamine.11-Deoxojervine

> <TYPES>
Organic Compound; Amine; Ether; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401042D          

 37 41  0  0  1  0            999 V2000
    8.5863    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    0.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3828   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1671    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0768    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.0079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6495   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2374   -0.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5041    0.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5381    0.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4649    0.9264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    1.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  1  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  1  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 17  1  6  0  0  0
 26 25  1  0  0  0  0
 27  4  1  6  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 19 29  1  6  0  0  0
 25 30  1  1  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
 19 33  1  1  0  0  0
 22 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4084

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](C)(C1=C(C)C2=C(C=C1)[C@]1([H])CC=C3C[C@@]([H])(O)CC[C@]3(C)[C@@]1([H])C2)[C@]1([H])NC[C@@]([H])(C)C[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=MALFODICFSIXPO-KFKQDBFTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65718001457323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.298079497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H39NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,5S)-2-[(1S)-1-[(1S,2R,5S,10R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-7,11(16),12,14-tetraen-14-yl]ethyl]-5-methylpiperidin-3-ol

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.41318638

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
409.6041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.204289255855077

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57388006587033

> <JCHEM_PKA_STRONGEST_BASIC>
9.913187751691336

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
124.08889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veratramine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4084

> <NAME>
Veratramine

> <CAS>
60-70-8

> <SYNONYMS>
(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$

  Mrv0541 08291401472D          

 13 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  4  0  0  0
 10  9  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4159

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CN=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.680314260664154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(phenyl)methylidene]amino}acetic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.2258211686542142

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
179.1727

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.328066240805654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7072282037363418

> <JCHEM_PKA_STRONGEST_BASIC>
1.8197698964240323

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
46.63940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hippuric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4159

> <NAME>
Hippuric acid

> <CAS>
495-69-2

> <SYNONYMS>
(benzoylamino)-Acetate; (benzoylamino)-Acetic acid; 2-Benzamidoacetate; 2-Benzamidoacetic acid; Benzamidoacetate; Benzamidoacetic acid; Benzoylglycine; Hippurate; N-Benzoylglycine; Phenylcarbonylaminoacetate; Phenylcarbonylaminoacetic acid

> <TYPES>
Organic Compound; Solvent; Amine; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401482D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4168

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.855106578225374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
122.048012824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboximidic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.10055903512724568

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
122.1246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.316400804421121

> <JCHEM_PKA_STRONGEST_BASIC>
5.644708276107356

> <JCHEM_POLAR_SURFACE_AREA>
56.97

> <JCHEM_REFRACTIVITY>
43.9161

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin B 3

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4168

> <NAME>
Niacinamide

> <CAS>
98-92-0

> <SYNONYMS>
3-Carbamoylpyridine; 3-Pyridinecarboxamide; 3-Pyridinecarboxylic acid amide; Acid amide; Amid kyseliny nikotinove; Amide PP; Aminicotin; Amixicotyn; Amnicotin; Austrovit PP; b-Pyridinecarboxamide; Benicot; beta-Pyridinecarboxamide; Delonin Amide; Dipegyl; Dipigyl; Endobion; Factor pp; Hansamid; Inovitan PP; m-(Aminocarbonyl)pyridine; Mediatric; NAM; Nandervit-N; Niacevit; Niamide; Niavit PP; Nicamide; Nicamina; Nicamindon; Nicasir; Nicobion; Nicofort; Nicogen; Nicomidol; Nicosan 2; Nicosylamide; Nicota; Nicotamide; Nicotilamide; Nicotililamido; Nicotinamida; Nicotinamide; Nicotinamidum; Nicotine acid amide; Nicotine amide; Nicotinic acid amide; Nicotinic amide; Nicotinsaureamid; Nicotol; Nicotylamide; Nicotylamidum; Nicovel; Nicovit; Nicovitina; Nicovitol; Nicozymin; Nictoamide; Niko-tamin; Nikotinamid; Nikotinsaeureamid; Niocinamide; Niozymin; Papulex; Pelmin; Pelmine; Pelonin amide; PP-Faktor; Propamine A; Pyridine-3-carboxylic acid amide; Savacotyl; Vi-Nicotyl; Vi-noctyl; Vitamin B3; Vitamin PP; Witamina PP

> <TYPES>
Organic Compound; Amine; Amide; Ester; Food Toxin; Metabolite; Uremic Toxin; Household Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4172

> <DATABASE_NAME>
t3db

> <SMILES>
NC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

> <INCHI_KEY>
InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.570820106588469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
59.048347175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
guanidine

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.236839015

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
59.0705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.547900248166645

> <JCHEM_POLAR_SURFACE_AREA>
75.89

> <JCHEM_REFRACTIVITY>
25.858800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4172

> <NAME>
Guanidine

> <CAS>
113-00-8

> <SYNONYMS>
(4-Aminobutyl) guanidine; Aminoformamidine; Aminomethanamidine; Carbamamidine; Carbamidine; Gu; Guanidin; GUANIDINE; H2N-C(=NH)-NH2; Imidourea; Iminourea

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 13 12  0  0  1  0            999 V2000
   -0.7441    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  4 10  1  1  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
  4 13  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4173

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](O)(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h4,10H,1-3H2,(H,11,12)(H4,7,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=BMFMQGXDDJALKQ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.401271436578146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0270309881396265

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
175.1857

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.287251161645713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.670720085706203

> <JCHEM_PKA_STRONGEST_BASIC>
12.37431690135297

> <JCHEM_POLAR_SURFACE_AREA>
119.43000000000002

> <JCHEM_REFRACTIVITY>
52.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4173

> <NAME>
Argininic acid

> <CAS>
157-07-3

> <SYNONYMS>
Arginic acid; Argininate

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401492D          

 13 12  0  0  1  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  6  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
  2 13  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4174

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CC(O)=O)(NC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=VVHOUVWJCQOYGG-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.991132239910414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.059305791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-carbamimidamidobutanedioic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.254264428707942

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
175.1427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.243351712883027

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9852139133674127

> <JCHEM_PKA_STRONGEST_BASIC>
12.226333195709325

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
47.247299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-amidino-L-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4174

> <NAME>
Guanidinosuccinic acid

> <CAS>
6133-30-8

> <SYNONYMS>
Guanidinosuccinate; L-N-Amidinoaspartic acid; N-(Aminoiminomethyl)-L-aspartic acid; N-Amidino-L-aspartate; N-Amidino-L-aspartic acid; N-Carbamimidoyl-L-aspartic acid

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4188

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.404670604899898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanal

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0968485403333332

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
114.1855

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785637178951518

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999438767

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.7492

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4188

> <NAME>
Heptanal

> <CAS>
111-71-7

> <SYNONYMS>
1-Heptaldehyde; 1-Heptanal; Aldehyde C-7; Aldehyde C7; Enanthal; Enanthaldehyde; Enanthic aldehyde; Enanthole; FEMA 2540; Heptaldehyde; Heptan-1-al; Heptanaldehyde; Heptyl aldehyde; Heptylaldehyde; N-C6H13CHO; N-Heptaldehyde; N-Heptanal; N-Heptylaldehyde; Oenanthal; Oenanthaldehyde; Oenanthic aldehyde; Oenanthol; Oenanthole

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Flavouring Agent; Metabolite; Cosmetic Toxin; Uremic Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4190

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCC)=C(\[H])C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

> <INCHI_KEY>
InChIKey=NDFKTBCGKNOHPJ-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.766486915706782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
112.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hept-2-enal

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.09467203

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
112.1696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203719992137635

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.8425

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptenal, (2E)-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4190

> <NAME>
2-Heptenal

> <CAS>
2463-63-0

> <SYNONYMS>
2-Hept-enal; 3-Butylacrolein; alpha-Heptenal; beta-Butylacrolein; Butylacrolein; FEMA 3165

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401512D          

 13 12  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4191

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC)=C(/[H])CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-

> <INCHI_KEY>
InChIKey=CWRKZMLUDFBPAO-SREVYHEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.376997381315018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
154.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-dec-4-enal

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.068632878666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
154.2493

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.95021620265893

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951245397901271

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.6688

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-dec-4-enal

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4191

> <NAME>
4-Decenal

> <CAS>
30390-50-2

> <SYNONYMS>
Dec-4-enal

> <TYPES>
Organic Compound; Aldehyde; Food Toxin; Flavouring Agent; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

 27 29  0  0  1  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5399   -1.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7948   -0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6018   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 14 21  1  6  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4200

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(OC2=CNC3=CC=CC=C23)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
InChIKey=KUYNOZVWCFXSNE-BYNIDDHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.016468507596862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
309.084851839

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.17935106799999956

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
309.2714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216581835401184

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511146254098938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868276404107956

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
71.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inodxyl glucuronide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4200

> <NAME>
Inodxyl glucuronide

> <CAS>
35804-66-1

> <SYNONYMS>
Indoxyl-beta-D-glucuronide

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

$$$$

  Mrv0541 08291401522D          

 15 15  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 15  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4201

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-

> <INCHI_KEY>
InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.904318457429234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.276436861456105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143840947271056

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeicacid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4201

> <NAME>
Caffeic acid

> <CAS>
331-39-5

> <SYNONYMS>
3,4-Dihydroxybenzeneacrylate; 3,4-Dihydroxybenzeneacrylic acid; 3,4-Dihydroxycinnamate; 3,4-Dihydroxycinnamic acid; Caffeate; Caffeic acid pure; Caffeicacid; cis-Caffeate; cis-Caffeic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Cigarette Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291401532D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4214

> <DATABASE_NAME>
t3db

> <SMILES>
CCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.720858129516577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
73.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylamine

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5207374376666667

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
73.1368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.581739743143222

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
24.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4214

> <NAME>
Diethylamine

> <CAS>
71247-25-1

> <SYNONYMS>
5-Oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamideN-ethylethanamine (1/1); Caerulein diethylamine; Ceruletide diethylamine; DEA; Diaethylamin; Diethamine; Diethylnitrosamine; Dietilamina; Dwuetyloamina; N,N-Diethylamine; N-Ethylethanamine; NDEA

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402002D          

 29 32  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    0.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644    1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  2  0  0  0  0
 13 24  1  6  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
 15 28  1  1  0  0  0
 16 29  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4242

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@]([H])(CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81842584311045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.165744696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.416690823333334

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
368.488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.957705855662738

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632754765266997

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4756492107864165

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
94.65069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroepiandrosterone sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4242

> <NAME>
Dehydroepiandrosterone sulfate

> <CAS>
651-48-9

> <SYNONYMS>
(3beta)-3-(sulfooxy)-Androst-5-en-17-one; 17-Oxoandrost-5-en-3-yl hydrogen sulfate; 17-Oxoandrost-5-en-3-yl hydrogen sulphate; 17-Oxoandrost-5-en-3b-yl hydrogen sulfate; 17-Oxoandrost-5-en-3b-yl hydrogen sulphate; 17-Oxoandrost-5-en-3beta-yl hydrogen sulfate; 17-Oxoandrost-5-en-3beta-yl hydrogen sulphate; 3-b-Hydroxyandrost-5-en-17-one 3-sulfate; 3-b-Hydroxyandrost-5-en-17-one 3-sulphate; 3-beta-Hydroxyandrost-5-en-17-one 3-sulfate; 3-beta-Hydroxyandrost-5-en-17-one 3-sulphate; 3b-Hydroxy-Androst-5-en-17-one hydrogen sulfate; 3b-Hydroxy-Androst-5-en-17-one hydrogen sulphate; 3b-Hydroxyandrost-5-en-17-one 3-sulfate; 3b-Hydroxyandrost-5-en-17-one 3-sulphate; 3beta-hydroxy-Androst-5-en-17-one hydrogen sulfate; 3beta-hydroxy-Androst-5-en-17-one hydrogen sulphate; 3beta-hydroxyandrost-5-en-17-one 3-sulfate; 3beta-hydroxyandrost-5-en-17-one 3-sulphate; Dehydroepiandrosterone sulfic acid; Dehydroepiandrosterone sulphate; Dehydroepiandrosterone sulphic acid; Dehydroepiandrosterone-3-sulfate; Dehydroepiandrosterone-3-sulphate; Dehydroisoandrosterone sulfate; Dehydroisoandrosterone sulphate; DHEA sulfate; DHEA sulphate; DHEAS; Formylisoglutamic acid; Inflarest; Prasterone sulfate; Prasterone sulphate; Prasterone-3-sulfate; Prasterone-3-sulphate

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402032D          

  7  6  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4250

> <DATABASE_NAME>
t3db

> <SMILES>
NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620076232184184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-2.8856771979836466

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527850005009431

> <JCHEM_PKA_STRONGEST_BASIC>
10.21520969871372

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
25.457800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma(amino)-butyric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4250

> <NAME>
Gamma-Aminobutyric acid

> <CAS>
56-12-2

> <SYNONYMS>
3-Carboxypropylamine; 4-Aminobutanoate; 4-Aminobutanoic acid; 4-Aminobutyrate; 4-Aminobutyric acid; Aminalon; g-Aminobutyrate; g-Aminobutyric acid; GABA; Gaballon; Gamarex; gamma Aminobutyrate; gamma Aminobutyric acid; gamma-Aminobutyrate; gamma-Aminobutyric acid; Gammalon; Gammalone; Gammar; Gammasol; Mielogen; Mielomade; Omega-Aminobutyrate; Omega-Aminobutyric acid; Piperidate; Piperidic acid; Piperidinate; Piperidinic acid; w-Aminobutyrate; w-Aminobutyric acid; γ-Aminobutyrate; γ-Aminobutyric acid

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402032D          

 11 10  0  0  1  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4251

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=HWXBTNAVRSUOJR-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.972875741537553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.824980223

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
148.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.159324461588801

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.276485914460607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8068384384876675

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
29.6302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-2-hydroxyglutaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4251

> <NAME>
D-2-Hydroxyglutaric acid

> <CAS>
2889-31-8

> <SYNONYMS>
(R)-2-hydroxy-Pentanedioate; (R)-2-hydroxy-Pentanedioic acid; (R)-2-Hydroxyglutarate; (R)-2-Hydroxyglutaric acid; (R)-a-Hydroxyglutarate; (R)-a-Hydroxyglutaric acid; (R)-alpha-Hydroxyglutarate; (R)-alpha-Hydroxyglutaric acid; 2-Hydroxy-D-Glutarate; 2-Hydroxy-D-Glutaric acid; 2-Hydroxy-delta-Glutarate; 2-Hydroxy-delta-Glutaric acid; D-2-Hydroxyglutarate; D-a-Hydroxyglutarate; D-a-Hydroxyglutaric acid; delta-2-Hydroxyglutarate; delta-2-Hydroxyglutaric acid; delta-alpha-Hydroxyglutarate; delta-alpha-Hydroxyglutaric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402112D          

  9  8  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4273

> <DATABASE_NAME>
t3db

> <SMILES>
NCC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.556714158027006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-4-oxopentanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.2526454527445376

> <ALOGPS_LOGS>
0.12

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.164001067559852

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053151638897345

> <JCHEM_PKA_STRONGEST_BASIC>
7.835220055699867

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.4478

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminolevulinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4273

> <NAME>
5-Aminolevulinic acid

> <CAS>
106-60-5

> <SYNONYMS>
5-ALA; 5-Amino-4-oxo-Pentanoate; 5-Amino-4-oxo-Pentanoic acid; 5-Amino-4-oxopentanoate; 5-Amino-4-oxopentanoic acid; 5-Amino-4-oxovalerate; 5-Amino-4-oxovaleric acid; 5-Amino-Levulinate; 5-Amino-Levulinic acid; 5-Aminolaevulinate; 5-Aminolaevulinic acid; 5-Aminolevulinate; ALA; ALA-PDT; Aladerm; Amino-levulinic acid; Aminolevulinate; Aminolevulinic acid; DALA; delta-ALA; delta-Aminolevulinate; delta-Aminolevulinic acid; Gliolan; Kerastick; Levulan; Levulan Kerastick

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Photosensitizing Agent; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402122D          

 10 11  0  0  0  0            999 V2000
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4279

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C2N=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.39327417856435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
135.054495185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H5N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-purin-6-amine

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.6582589863489874

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
135.1267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.55594090334417

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.591082342044685

> <JCHEM_PKA_STRONGEST_BASIC>
4.124716150529087

> <JCHEM_POLAR_SURFACE_AREA>
80.47999999999999

> <JCHEM_REFRACTIVITY>
36.59929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4279

> <NAME>
Adenine

> <CAS>
73-24-5

> <SYNONYMS>
1,6-Dihydro-6-iminopurine; 1H-Purin-6-amine; 1H-Purine-6-amine; 3,6-Dihydro-6-iminopurine; 6-Amino-1H-purine; 6-Amino-3H-purine; 6-Amino-7H-purine; 6-Amino-9H-purine; 6-Amino-Purine; 6-Aminopurine; 9H-Purin-6-amine; 9H-Purin-6-yl-amin; 9H-Purin-6-ylamine; 9H-Purine-6-amine; A; Ade; Adenin; Adeninimine; Leuco-4; Vitamin B4

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291402132D          

 35 36  0  0  1  0            999 V2000
    1.7962    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    5.3818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4074    5.3209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5107    5.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    4.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7399    4.1649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8154    5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    5.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    4.7780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0817    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    6.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479    4.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    4.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    4.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251    4.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    6.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    4.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    3.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    6.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    6.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    6.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    7.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0141    6.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    6.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    5.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    7.2320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    5.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    5.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    3.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    3.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    5.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  1  0  0  0
  6  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  2  0  0  0  0
 15  7  1  0  0  0  0
  4 16  1  1  0  0  0
 16 11  2  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 12 17  1  1  0  0  0
 18  6  2  0  0  0  0
 19  6  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  6  0  0  0
 11 22  1  4  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 28  2  1  0  0  0  0
 29  5  1  0  0  0  0
 29 12  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
  4 31  1  1  0  0  0
  5 32  1  6  0  0  0
  8 33  1  1  0  0  0
  9 34  1  1  0  0  0
 12 35  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4281

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)C1=C(N)N(C=N1)[C@]1([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <INCHI_KEY>
InChIKey=NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.941033124360416

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
454.073708604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N4O12P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}(hydroxy)methylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-4.656462693888072

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
454.2833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0793505368210092

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2185960727202936

> <JCHEM_PKA_STRONGEST_BASIC>
6.3039149581112985

> <JCHEM_POLAR_SURFACE_AREA>
267.47999999999996

> <JCHEM_REFRACTIVITY>
91.17439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinyl-AICAR

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4281

> <NAME>
SAICAR

> <CAS>
3031-95-6

> <SYNONYMS>
(S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinate; (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinic acid; (S)-2-(5-amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinate; (S)-2-(5-amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinic acid; (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate; (S)-2-[5-Amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido]succinate; 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole; 1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole' 1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole; 5'-Phosphoribosyl-4-(N-succinocarbozamide)-5-aminoimidazole; 5-Amino-4-imidazole-N-succinocarboxamide ribonucleotide; L-N-[(5-Amino-1-b-D-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate); L-N-[(5-Amino-1-beta-delta-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate); N-(5-Amino-1-ribofuranosylimidazol-4-ylcarbonyl)aspartic acid 5'-phosphate; N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartate; N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartic acid; Phosphoribosylaminoimidazolesuccinocarboxamide; SAICAriboside; Succino-AICAR; Succinylaminoimidazole carboxamide riboside

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402252D          

 52 56  0  0  0  0            999 V2000
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1201    4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    4.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    0.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  2  0  0  0  0
 22  6  1  0  0  0  0
 22 19  2  0  0  0  0
 23  7  1  0  0  0  0
 23 18  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  2  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  2  0  0  0  0
 33  9  1  0  0  0  0
 34 10  1  0  0  0  0
 35 11  1  0  0  0  0
 36 12  1  0  0  0  0
 37 25  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  2  0  0  0  0
 38 31  1  0  0  0  0
 39 27  2  0  0  0  0
 39 30  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 36  2  0  0  0  0
 48 36  1  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 15  1  0  0  0  0
 52 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4323

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C(CCC(O)=O)=C(N4)\C([H])=C4/N=C-1C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C)C(CCC(O)=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
InChIKey=JWFCYWSMNRLXLX-UJJXFSCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08545032594454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
654.268964212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H38N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <JCHEM_LOGP>
4.953741099325851

> <JCHEM_MASS>
654.7089

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.9168630275405203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524150973850532

> <JCHEM_PKA_STRONGEST_BASIC>
5.161577838699885

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.25580000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
coproporphyrin III

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4323

> <NAME>
Coproporphyrin III

> <CAS>
14643-66-4

> <SYNONYMS>
3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrapropanoic acid

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402272D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4325

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.316612172859867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.016043994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.06587395333333337

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
88.0621

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.93012330309767

> <JCHEM_PKA_STRONGEST_BASIC>
-9.583170381128017

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
17.989700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4325

> <NAME>
Pyruvic acid

> <CAS>
127-17-3

> <SYNONYMS>
2-ketopropionic acid; 2-Oxopropanoate; 2-Oxopropanoic acid; 2-Oxopropansaeure; 2-Oxopropionate; 2-Oxopropionic acid; 2-Oxopropionsaeure; a-Ketopropionate; a-Ketopropionic acid; Acetylformate; Acetylformic acid; Acide pyruvique; alpha-Ketopropionate; alpha-Ketopropionic acid; alpha-Oxopropionsaeure; Brenztraubensaeure; BTS; CH3COCOOH; Pyroracemate; Pyroracemic acid; Pyruvate; α-ketopropionic acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 08291402302D          

 38 41  0  0  1  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  6  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  1  1  0  0  0
 17  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  1  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  1  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  6  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  1  0  0  0
 15 32  1  1  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 18 35  1  6  0  0  0
 19 36  1  1  0  0  0
 20 37  1  1  0  0  0
 22 38  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4343

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.10715657523491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
408.28757439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
408.5714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.78929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4343

> <NAME>
Cholic acid

> <CAS>
81-25-4

> <SYNONYMS>
17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol; 3a,7a,12a-Trihydroxy-5b-cholan-24-oate; 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid; 3a,7a,12a-Trihydroxy-5b-cholanate; 3a,7a,12a-Trihydroxy-5b-cholanic acid; 3a,7a,12a-Trihydroxy-5b-cholanoate; 3a,7a,12a-Trihydroxy-5b-cholanoic acid; 3a,7a,12a-Trihydroxy-b-cholanate; 3a,7a,12a-Trihydroxy-b-cholanic acid; 3a,7a,12a-Trihydroxy-beta-cholanate; 3a,7a,12a-Trihydroxy-beta-cholanic acid; 3a,7a,12a-Trihydroxycholanate; 3a,7a,12a-Trihydroxycholanic acid; 5b-Cholanic acid-3a,7a,12a-triol; 5b-Cholate; 5b-Cholic acid; Cholalate; Cholalic acid; Cholalin; Cholate; Colalin

> <TYPES>
Organic Compound; Food Toxin; Mammal Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402332D          

 10  9  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4357

> <DATABASE_NAME>
t3db

> <SMILES>
OC(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=ZQHYXNSQOIDNTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.809878333395561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0288179093333332

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
148.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.294116866528298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5233997663487417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.913303860550256

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
29.4995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyglutaric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4357

> <NAME>
3-Hydroxyglutaric acid

> <CAS>
638-18-6

> <SYNONYMS>
3-Hydroxy-glutarate; 3-Hydroxy-glutaric acid; 3-Hydroxyglutarate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402332D          

 11 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4358

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

> <INCHI_KEY>
InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.530182809593047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
130.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-pent-2-enedioic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.043909187333333426

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
130.0987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5175481219684

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6919558338662966

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
29.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaconic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4358

> <NAME>
Glutaconic acid

> <CAS>
1724-02-3

> <SYNONYMS>
(E)-2-Pentenedioate; (E)-2-Pentenedioic acid; (E)-Glutaconate; (E)-Glutaconic acid; 1,3-Propenedicarboxylate; 1,3-Propenedicarboxylic acid; 1-Propene-1,3-dicarboxylate; 1-Propene-1,3-dicarboxylic acid; Glutaconate; Pentenedioate; Pentenedioic acid; trans-Glutaconate; trans-Glutaconic acid

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402342D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4360

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.889036808810642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
92.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8390140226666665

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
92.0938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167747933654137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
20.516099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4360

> <NAME>
Glycerol

> <CAS>
56-81-5

> <SYNONYMS>
1,2,3-Trihydroxypropane; Bulbold; Cristal; E 422; Emery 916; Glyceol Opthalgan; Glycerin; Glycerine; Glyceritol; Glycyl alcohol; Glyrol; Glysanin; IFP; Incorporation factor; Mackstat H 66; Osmoglyn; Pricerine 9091; Propanetriol; RG-S; Trihydroxypropane; Tryhydroxypropane

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291402342D          

 10  9  0  0  1  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  1  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4362

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.723444252430667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
132.053492132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-6.115265313059369

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
132.1179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0595042376517574

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2604349175836083

> <JCHEM_PKA_STRONGEST_BASIC>
12.948535212480484

> <JCHEM_POLAR_SURFACE_AREA>
107.40000000000002

> <JCHEM_REFRACTIVITY>
39.2915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4362

> <NAME>
L-Asparagine

> <CAS>
70-47-3

> <SYNONYMS>
(-)-Asparagine; (2S)-2,4-diamino-4-oxobutanoic acid; (2S)-2-amino-3-carbamoylpropanoic acid; (S)-2,4-Diamino-4-oxobutanoate; (S)-2,4-Diamino-4-oxobutanoic acid; (S)-2-amino-3-carbamoylpropanoic acid; (S)-Asparagine; 2-Aminosuccinamate; 2-Aminosuccinamic acid; a-Aminosuccinamate; a-Aminosuccinamic acid; Agedoite; alpha Amminosuccinamate; alpha Amminosuccinamic acid; alpha-Aminosuccinamate; alpha-Aminosuccinamic acid; Altheine; Asn; Asparagine; Asparagine acid; Asparamide; Aspartamate; Aspartamic acid; Aspartic acid amide; Aspartic acid b-amide; Aspartic acid beta amide; B2,4-(S)-diamino-4-oxo-utanoate; B2,4-(S)-diamino-4-oxo-utanoic acid; Crystal VI; L-2,4-Diamino-4-oxobutanoate; L-2,4-Diamino-4-oxobutanoic acid; L-2-aminosuccinamic acid; L-Asparagin; L-Aspartamine; L-aspartic acid beta-amide; L-aspartic acid β-amide; L-b-Asparagine; L-beta-Asparagine; N; α-aminosuccinamic acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 08291402342D          

 12 12  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    2.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
  5 12  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4363

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.754739034097117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid

> <ALOGPS_LOGP>
-3.09

> <JCHEM_LOGP>
-3.6160224799542067

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MASS>
155.1546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.941172308417478

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.849972676704367

> <JCHEM_PKA_STRONGEST_BASIC>
9.437137464922305

> <JCHEM_POLAR_SURFACE_AREA>
92.0

> <JCHEM_REFRACTIVITY>
38.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4363

> <NAME>
L-Histidine

> <CAS>
71-00-1

> <SYNONYMS>
(S)-1H-Imidazole-4-alanine; (S)-2-Amino-3-(4-imidazolyl)propionsaeure; (S)-4-(2-Amino-2-carboxyethyl)imidazole; (S)-a-Amino-1H-imidazole-4-propanoate; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propanoate; (S)-alpha-Amino-1H-imidazole-4-propanoic acid; (S)-alpha-Amino-1H-imidazole-4-propionate; (S)-alpha-Amino-1H-imidazole-4-propionic acid; (S)-Histidine; (S)-α-amino-1H-Imidazole-4-propanoic acid; (S)1H-Imidazole-4-alanine; 3-(1H-Imidazol-4-yl)-L-Alanine; Amino-1H-imidazole-4-propanoate; Amino-1H-imidazole-4-propanoic acid; Amino-4-imidazoleproprionate; Amino-4-imidazoleproprionic acid; Glyoxaline-5-alanine; H; His; Histidine; L-(-)-Histidine; L-(−)-histidine; L-Histidin

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Conditionally Essential Amino Acid

$$$$

  Mrv0541 09111411592D          

  9  8  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4370

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.190426498444687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.717273381855777

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928613

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
29.492900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-valine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4370

> <NAME>
L-Valine

> <CAS>
72-18-4

> <SYNONYMS>
(2S)-2-Amino-3-methylbutanoate; (2S)-2-Amino-3-methylbutanoic acid; (S)-2-amino-3-methyl-Butanoate; (S)-2-amino-3-methyl-Butanoic acid; (S)-2-Amino-3-methylbutanoate; (S)-2-Amino-3-methylbutanoic acid; (S)-2-Amino-3-methylbutyrate; (S)-2-Amino-3-methylbutyric acid; (S)-a-Amino-b-methylbutyrate; (S)-a-Amino-b-methylbutyric acid; (S)-alpha-Amino-beta-methylbutyrate; (S)-alpha-Amino-beta-methylbutyric acid; (S)-Valine; 2-Amino-3-methylbutanoate; 2-Amino-3-methylbutanoic acid; 2-Amino-3-methylbutyrate; 2-Amino-3-methylbutyric acid; L-(+)-a-Aminoisovalerate; L-(+)-a-Aminoisovaleric acid; L-(+)-alpha-Aminoisovalerate; L-(+)-alpha-Aminoisovaleric acid; L-a-Amino-b-methylbutyrate; L-a-Amino-b-methylbutyric acid; L-alpha-Amino-beta-methylbutyrate; L-alpha-Amino-beta-methylbutyric acid; Val; Valine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Amino Acid, Essential

$$$$

  Mrv0541 08291403272D          

 11 12  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4409

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(N=CN2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.936134714270814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.033425392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9H-purine-2,6-diol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.36956860266666663

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
152.1109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.124746237478229

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.772076740925861

> <JCHEM_PKA_STRONGEST_BASIC>
0.5742166774784743

> <JCHEM_POLAR_SURFACE_AREA>
94.92

> <JCHEM_REFRACTIVITY>
35.8067

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-purine-2,6-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4409

> <NAME>
Xanthine

> <CAS>
69-89-6

> <SYNONYMS>
1H-Purine-2,6-diol; 2,6(1,3)-Purinedion; 2,6-Dihydroxypurine; 2,6-Dioxopurine; 3,7-Dihydro-1H-purine-2,6-dione; 3,7-Dihydropurine-2,6-dione; 9H-Purine-2,6(1H,3H)-dione; 9H-Purine-2,6-diol; Dioxopurine; Isoxanthine; Pseudoxanthine; Purine-2,6(1H,3H)-dione; Purine-2,6-diol; Xanthic oxide; Xanthin

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403272D          

  9  9  0  0  1  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  4  9  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4411

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.536467742937617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
115.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
115.1305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827895

> <JCHEM_PKA_STRONGEST_BASIC>
11.332026115136207

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.064300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-proline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4411

> <NAME>
L-Proline

> <CAS>
147-85-3

> <SYNONYMS>
(-)-(S)-Proline; (-)-2-Pyrrolidinecarboxylate; (-)-2-Pyrrolidinecarboxylic acid; (-)-Proline; (2S)-Pyrrolidine-2-carboxylic acid; (S)-(-)-Proline; (S)-(-)-Pyrrolidine-2-carboxylate; (S)-(-)-Pyrrolidine-2-carboxylic acid; (S)-2-Carboxypyrrolidine; (S)-2-Pyrralidinecarboxylate; (S)-2-Pyrralidinecarboxylic acid; (S)-2-Pyrrolidinecarboxylate; (S)-2-Pyrrolidinecarboxylic acid; (S)-Proline; (S)-Pyrrolidine-2-carboxylic acid; (−)-(S)-proline; (−)-2-pyrrolidinecarboxylic acid; (−)-proline; 2-Pyrrolidinecarboxylate; 2-Pyrrolidinecarboxylic acid; L-(-)-Proline; L-alpha-pyrrolidinecarboxylic acid; L-Prolin; L-pyrrolidine-2-carboxylic acid; L-α-pyrrolidinecarboxylic acid; P; Prolina; Proline; Prolinum

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$

  Mrv0541 09111411592D          

 11 11  0  0  1  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  1  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4413

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CN[C@@]([H])(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1

> <INCHI_KEY>
InChIKey=PMMYEEVYMWASQN-DMTCNVIQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.328672133784494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.7163188466782064

> <ALOGPS_LOGS>
0.57

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856641323999913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.641381950764853

> <JCHEM_PKA_STRONGEST_BASIC>
10.617096890348787

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
29.3822

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4413

> <NAME>
4-Hydroxyproline

> <CAS>
51-35-4

> <SYNONYMS>
(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid; (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid; (4R)-4-hydroxy-L-proline; 4-Hydroxy-2-pyrrolidinecarboxylic acid; 4-Hydroxy-L-proline; 4-L-Hydroxyproline; delta-Hydroxyproline; Hydroxiproline; Hydroxy-L-proline; Hydroxy-proline; Hydroxyproline; L-4-Hydroxyproline; L-Hydroxyproline; L-Threo-4-hydroxyproline; LS-hydroxyproline; Oxaceprol; trans-4-Hydroxy-L-proline; trans-4-Hydroxyproline; Trans-hydroxyproline; Trans-L-hydroxyproline

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403292D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4424

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=JVQYSWDUAOAHFM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.933456250802287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-oxopentanoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.7539647436666668

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
130.1418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5188639238905273

> <JCHEM_PKA_STRONGEST_BASIC>
-9.724255725220358

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.7921

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4424

> <NAME>
3-Methyl-2-oxovaleric acid

> <CAS>
1460-34-0

> <SYNONYMS>
(3R)-3-Methyl-2-oxopentanoate; (3R)-3-Methyl-2-oxopentanoic acid; (R)-3-methyl-2-oxopentanoate; (R)-3-methyl-2-oxopentanoic acid; (S)-3-methyl-2-oxopentanoate; (S)-3-methyl-2-oxopentanoic acid; 2-Keto-3-methylvalerate; 2-Keto-3-methylvaleric acid; 2-Oxo-3-methyl-N-valerate; 2-Oxo-3-methyl-N-valeric acid; 2-Oxo-3-methylpentanoate; 2-Oxo-3-methylpentanoic acid; 2-Oxo-3-methylvalerate; 2-Oxo-3-methylvaleric acid; 2-Oxoisoleucine; 2-Oxokolavenate; 2-Oxokolavenic acid; 3-Methyl-2-oxo-pentanoate; 3-Methyl-2-oxo-pentanoic acid; 3-Methyl-2-oxo-Valerate; 3-Methyl-2-oxo-Valeric acid; 3-Methyl-2-oxopentanoate; 3-Methyl-2-oxopentanoic acid; 3-Methyl-2-oxovalerate; 3-Methyl-2-oxovaleric; a-Keto-b-Methyl-N-valerate; a-Keto-b-Methyl-N-valeric acid; a-Keto-b-methylvalerate; a-Keto-b-methylvaleric acid; a-Oxo-b-methyl-N-valerate; a-Oxo-b-methyl-N-valeric acid; a-Oxo-b-methylvalerate; a-Oxo-b-methylvaleric acid; alpha-Keto-beta-Methyl-N-valerate; alpha-Keto-beta-Methyl-N-valeric acid; alpha-Keto-beta-methylvalerate; alpha-Keto-beta-methylvaleric acid; alpha-Oxo-beta-methyl-N-valerate; alpha-Oxo-beta-methyl-N-valeric acid; alpha-Oxo-beta-methylvalerate; alpha-Oxo-beta-methylvaleric acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403332D          

 57 59  0  0  1  0            999 V2000
   -2.2170   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1817   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   18.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714   24.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0308   24.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2145   22.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7843   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   25.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5203   22.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9682   22.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   16.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503   24.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   16.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   23.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3567   17.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1764   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   16.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7576   24.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177   23.8040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5828   25.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   24.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880   17.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3407   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   16.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   15.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   21.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   20.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136   20.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   20.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   21.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   19.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   21.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   18.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008   23.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397   21.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   20.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   20.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   20.7217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   19.4842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   16.1842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2577   21.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8159   21.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   22.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   17.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   23.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  1  0  0  0
 14  5  1  0  0  0  0
 15  4  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  4  0  0  0
 26 14  2  0  0  0  0
 27  6  1  4  0  0  0
 27 22  2  0  0  0  0
 28 11  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 21  2  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 12  1  0  0  0  0
 31 21  1  0  0  0  0
 23 31  1  1  0  0  0
 32 14  1  0  0  0  0
 33 15  2  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 13  1  0  0  0  0
 46 23  1  0  0  0  0
 18 47  1  1  0  0  0
 49 37  1  0  0  0  0
 49 38  1  0  0  0  0
 49 39  2  0  0  0  0
 49 47  1  0  0  0  0
 50 40  1  0  0  0  0
 50 41  2  0  0  0  0
 50 44  1  0  0  0  0
 50 48  1  0  0  0  0
 51 42  1  0  0  0  0
 51 43  2  0  0  0  0
 51 45  1  0  0  0  0
 51 48  1  0  0  0  0
 52  8  1  0  0  0  0
 52 15  1  0  0  0  0
 13 53  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  1  0  0  0
 56 19  1  0  0  0  0
 23 57  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4447

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
InChIKey=QAQREVBBADEHPA-UXYNFSPESA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.15649370979894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
823.141423115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-(propanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-5.943540990926598

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
823.597

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8898092086938183

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194724473925739

> <JCHEM_PKA_STRONGEST_BASIC>
6.441963873203126

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
177.87830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
long-chain acyl-coa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4447

> <NAME>
Propionyl-CoA

> <CAS>
317-66-8

> <SYNONYMS>
2-Methylacetyl-CoA; 2-Methylacetyl-Coenzyme A; alpha-Methylacetyl-CoA; alpha-Methylacetyl-Coenzyme A; Propanoyl-CoA; Propanoyl-Coenzyme A; Propionyl-coenzyme A

> <TYPES>
Organic Compound; Amine; Ether; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403342D          

  8  7  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4453

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCC(O)=O

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

> <INCHI_KEY>
InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.163704415653372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedioic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.3984829673333332

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
118.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.6869121792916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5541665109763474

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
23.537000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4453

> <NAME>
Succinic acid

> <CAS>
110-15-6

> <SYNONYMS>
1,2-Ethanedicarboxylate; 1,2-Ethanedicarboxylic acid; 1,4-Butanedioate; 1,4-Butanedioic acid; Acide butanedioique; Acide succinique; Acidum succinicum; Amber acid; Asuccin; Bernsteinsaeure; Bernsteinsaure; Butandisaeure; Butanedioic acid; Butanedionic acid; Dihydrofumarate; Dihydrofumaric acid; e363; Ethylenesuccinic acid; HOOC-CH2-CH2-COOH; Katasuccin; Spirit of amber; Succinate; Wormwood acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement

$$$$

  Mrv0541 09111411592D          

 31 33  0  0  1  0            999 V2000
    1.8012    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0567    5.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1787    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    5.5180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3624    4.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    6.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    3.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    4.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    4.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    5.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    4.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    6.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    5.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
 16 11  1  0  0  0  0
 17  4  2  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  2  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 13 20  1  1  0  0  0
  9 21  1  6  0  0  0
 10 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4455

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <INCHI_KEY>
InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18648046214133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
384.12158847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.0272306120219366

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
384.411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.47228004817611

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8117000447305491

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861964048492

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
92.72349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl-L-homocysteine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4455

> <NAME>
S-Adenosylhomocysteine

> <CAS>
979-92-0

> <SYNONYMS>
(S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine; 2-S-Adenosyl-L-homocysteine; 5'-Deoxy-S-adenosyl-L-homocysteine; 5'-S-(3-Amino-3-carboxypropyl)-5'-thio-L-Adenosine; Adenosyl-homo-CYS; Adenosyl-L-homocysteine; Adenosylhomo-CYS; Adenosylhomocysteine; Adohcy; Formycinylhomocysteine; L-5'-S-(3-Amino-3-carboxypropyl)-5'-thior-Adenosine; L-S-Adenosyl-Homocysteine; L-S-Adenosylhomocysteine; S-(5'-Adenosyl)-L-homocysteine; S-(5'-Deoxyadenosin-5'-yl)-L-homocysteine; S-(5'-Deoxyadenosine-5')-L-homocysteine; S-Adenosyl-homocysteine; S-Adenosyl-L-homocysteine; SAH

> <TYPES>
Organic Compound; Amine; Ether; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403352D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4458

> <DATABASE_NAME>
t3db

> <SMILES>
CNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.649220016735807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)acetic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-3.1862609543807587

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.056675239103723

> <JCHEM_PKA_STRONGEST_BASIC>
10.345946235601334

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
20.778

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarcosine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4458

> <NAME>
Sarcosine

> <CAS>
107-97-1

> <SYNONYMS>
(methylamino)-Acetate; (methylamino)-Acetic acid; (Methylamino)acetate; (Methylamino)acetic acid; (Methylamino)ethanoate; (Methylamino)ethanoic acid; Methylglycine; N-Methyl-Glycine; N-Methylaminoacetate; N-Methylaminoacetic acid; N-Methylglycine; Sarcosin; Sarcosinate; Sarcosinic acid

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403372D          

 11 10  0  0  0  0            999 V2000
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4471

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=WYEPBHZLDUPIOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.1010234384977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
158.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dioxoheptanoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.15299652399999994

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
158.1519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.02074950449731

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154386708536616

> <JCHEM_PKA_STRONGEST_BASIC>
-7.160172381181646

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
36.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinylacetone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4471

> <NAME>
Succinylacetone

> <CAS>
51568-18-4

> <SYNONYMS>
4,6-Dioxoheptanoate; 4,6-Dioxoheptanoic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403402D          

 12 13  0  0  0  0            999 V2000
   -0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4493

> <DATABASE_NAME>
t3db

> <SMILES>
N=C1NC(=N)NC(N1)=NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

> <INCHI_KEY>
InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.60269463478275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
166.09669435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-cyclopropyl-1,3,5-triazinane-2,4,6-triimine

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.025713458333333418

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
166.1838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.459162742295146

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.146202243223926

> <JCHEM_PKA_STRONGEST_BASIC>
17.53195879024167

> <JCHEM_POLAR_SURFACE_AREA>
96.15

> <JCHEM_REFRACTIVITY>
63.8368

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-cyclopropyl-1,3,5-triazinane-2,4,6-triimine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4493

> <NAME>
Cyromazine

> <CAS>
66215-27-8

> <SYNONYMS>
2,4-Diamino-6-(cyclopropylamino)-S-triazine; 2,4-Diamino-6-(cyclopropylamino)-S-triazine (8CI); 2-Cyclopropylamino-4,6-diamino-S-triazine; Armor; Azimethiphos; CGA 72662; Ciromazina; Citation; Cyclopropyl-1,3,5-triazine-2,4,6-triamine; Cyclopropylmelamine; Cypromazine; Cyromazin; Cyromazinum; Diamino-6-(cyclopropylamino)-S-triazine; Larvadex; Larvadex premix; N(2)-Cyclopropyl-1,3,5-triazine-2,4,6-triamine; N-Cyclopropyl-1,3,5-triazin-2,4,6-triamine; N-Cyclopropyl-1,3,5-Triazine-2,4,6-triamine; N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine, 9CI; N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine; N-Cyclopropylmelamine; N-Cyclopropyltriazine-2,4,6-triamine; N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine; Neoprex; Neporex; Trigard; Vetrazin; Vetrazin (pesticide); Vetrazine

> <TYPES>
Organic Compound; Pesticide; Amine; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 08291403402D          

 21 22  0  0  0  0            999 V2000
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6 10  1  4  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4496

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C)C(O)C(=CC1=C(Cl)C=C(Cl)C=C1)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3

> <INCHI_KEY>
InChIKey=FBOUIAKEJMZPQG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.36344029916026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.074867595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17Cl2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.7379894580000004

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
326.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.674720292013603

> <JCHEM_PKA_STRONGEST_BASIC>
1.9079069907410946

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
98.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4496

> <NAME>
Diniconazole

> <CAS>
83657-24-3

> <SYNONYMS>
Diclopentezol, (Z)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol; MITAZOLE

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

$$$$

  Mrv0541 08291403422D          

 18 20  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.9709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    3.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    4.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  3  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4509

> <DATABASE_NAME>
t3db

> <SMILES>
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

> <INCHI_KEY>
InChIKey=MUJOIMFVNIBMKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.284168596062145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
248.039733856

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6F2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.572429356666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
248.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.65544611381975

> <JCHEM_PKA_STRONGEST_BASIC>
-5.045172358306096

> <JCHEM_POLAR_SURFACE_AREA>
58.040000000000006

> <JCHEM_REFRACTIVITY>
55.511400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludioxonil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4509

> <NAME>
Fludioxonil

> <CAS>
131341-86-1

> <SYNONYMS>
3-(2,2-Difluoro-benzodioxol-4-yl)-4-cyanopyrrole; Fludioxonil, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organofluoride; Ether; Synthetic Compound; Fungicide

$$$$

  Mrv0541 02241204232D          

 13 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0391

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

> <INCHI_KEY>
InChIKey=NMWSKOLWZZWHPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.241618237021992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
188.039277995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9Cl

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-phenylbenzene

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.224515854333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
188.653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0391

> <NAME>
3-Chlorobiphenyl

> <CAS>
2051-61-8

> <SYNONYMS>
3-Chloro-1,1'-biphenyl; 3-Chloro-1,1'-diphenyl; 3-Chlorodiphenyl; 3-monochloro-1,1'-biphenyl; 3-Monochlorobiphenyl; 3-PCB; m-chloro diphenyl; m-chlorobiphenyl; PCB2

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

$$$$

  Mrv0541 08291403432D          

 25 27  0  0  1  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  6  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  1  0  0  0
 18 13  1  0  0  0  0
 19 14  1  4  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 11 24  1  1  0  0  0
 15 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4515

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)N(C(O)=NC2CCCCC2)C(=O)S[C@@]1([H])C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1

> <INCHI_KEY>
InChIKey=XGWIJUOSCAQSSV-XHDPSFHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84753046707721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
352.101226323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboximidic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.412747163333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
352.879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6903276610495586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7467123650096137

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
93.66990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4515

> <NAME>
Hexythiazox

> <CAS>
78587-05-0

> <SYNONYMS>
(4RS,5RS)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide, (4R,5R)-rel-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Synthetic Compound; Acaricide

$$$$

  Mrv0541 08291403432D          

 19 18  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4519

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
InChIKey=WSORODGWGUUOBO-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.53386404908079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.058910164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.9674136213333335

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
314.292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.804404734138704

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
70.19140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malaoxon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4519

> <NAME>
Malaoxon

> <CAS>
1634-78-2

> <SYNONYMS>
2-[(Dimethoxyphosphinyl)thio]butanedioic acid; Carbethoxy malaoxon; Diethyl 2-[(dimethoxyphosphoryl)sulfanyl]succinate; Diethyl 2-[(dimethoxyphosphoryl)thio]succinate; Diethyl((dimethoxyphosphinyl)thio)butanedioate; liromat; Malaoxone; O,O-Dimethyl S-(1,2-dicarbethoxy)ethyl phosphorothioate; O,O-dimethyl S-1,2-bis(ethoxycarbonyl)ethyl phosphorothioate; O,O-dimethyl-S-(1,2-dicarbethoxy)ethyl phosphorothioate

> <TYPES>
Organic Compound; Ether; Ester; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 08291403442D          

 23 23  0  0  0  0            999 V2000
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    2.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4522

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C1=C(C=C(C=C1N(=O)=O)S(N)(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

> <INCHI_KEY>
InChIKey=UNAHYJYOSSSJHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33203086803461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.094705018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3259495223333326

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
346.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904348884571858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5541265679252696

> <JCHEM_POLAR_SURFACE_AREA>
155.03999999999996

> <JCHEM_REFRACTIVITY>
85.83909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oryzalin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4522

> <NAME>
Oryzalin

> <CAS>
19044-88-3

> <TYPES>
Organic Compound; Pesticide; Amine; Amide; Pollutant; Herbicide; Synthetic Compound

$$$$

  Mrv0541 08291403462D          

 16 17  0  0  0  0            999 V2000
   -3.5642    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189    1.0280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  3  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4540

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=NC=C(CN2CCS\C2=N/C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

> <INCHI_KEY>
InChIKey=HOKKPVIRMVDYPB-UVTDQMKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
24.47288716173189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.023644705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9ClN4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0570506973333327

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
252.723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.621454505934378

> <JCHEM_POLAR_SURFACE_AREA>
52.28

> <JCHEM_REFRACTIVITY>
67.0453

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4540

> <NAME>
Thiacloprid

> <CAS>
111988-49-9

> <SYNONYMS>
(Z)-[3-[(6-chloro-3-pyridinyl)methyl]-2-thiazolidinylidene]cyanamide; Thiacloprid, (Z)-3-(6-chloro-3-pyridylmethyl)-1,3-thiazolidin-2-ylidenecyanamide

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Ether; Amide; Insecticide; Synthetic Compound

$$$$

  Mrv0541 08291403462D          

 12 11  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4542

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=S)SSC(=S)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

> <INCHI_KEY>
InChIKey=KUAZQDVKQLNFPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95558650588943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.988331154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl[(dimethylcarbamothioyl)disulfanyl]carbothioamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.732527103333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
240.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
69.2408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tulisan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4542

> <NAME>
Thiram

> <CAS>
137-26-8

> <SYNONYMS>
Arasan; Bis((dimethylamino)carbonothioyl) disulfide; Bis(dimethyl thiocarbamoyl)disulfide; Bis(dimethyl-thiocarbamoyl)-disulfid; Bis(dimethylthiocarbamoyl) disulfide; Disulfure de tetramethylthiourame; N,N'-(dithiodicarbonothioyl)bis(N-methylmethanamine); N,N-Tetramethylthiuram disulfide; Nomersan; Pomarsol; Rezifilm; Tetramethyl-thiram disulfid; Tetramethylenethiuram disulfide; Tetramethylthioperoxydicarbonic diamide; Tetramethylthiuram disulfide; Tetramethylthiurane disulfide; Tetrathiuram disulfide; Thirame; Thiramum; Thiuram; TMTD; [Me2NC(S)S]2, alpha,Alpha'-dithiobis(dimethylthio)formamide

> <TYPES>
Organic Compound; Pesticide; Amine; Cosmetic Toxin; Household Toxin; Synthetic Compound; Fungicide

$$$$

  Mrv0541 08291403462D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4545

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)

> <INCHI_KEY>
InChIKey=REEQLXCGVXDJSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
20.91844127497037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.92567612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4Cl3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7026541676666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
256.471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2772300955318534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4111288118135645

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
52.238099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclopyr

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4545

> <NAME>
Triclopyr

> <CAS>
55335-06-3

> <SYNONYMS>
3,5,6-trichloro-2-pyridyloxyacetic acid; [(3,5,6-trichloro-2-pyridinyl)oxy]acetic acid

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Herbicide; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08291403472D          

 22 24  0  0  0  0            999 V2000
   -0.1624    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -1.4856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    3.6956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
  9 13  1  4  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 11  2  0  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4549

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)CCC(=CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3

> <INCHI_KEY>
InChIKey=PPDBOQMNKNNODG-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48043467482848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
317.129489984

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.348392865666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
317.813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.327497704700008

> <JCHEM_PKA_STRONGEST_BASIC>
2.2626384254867866

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
100.34570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4549

> <NAME>
Triticonazole

> <CAS>
131983-72-7

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

$$$$

  Mrv0541 08291403472D          

 20 20  0  0  0  0            999 V2000
    2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  4  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4550

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(N=C(O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)

> <INCHI_KEY>
InChIKey=SOUGWDPPRBKJEX-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.015134351159546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.024661882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16Cl3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.457682209333333

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
336.641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.556680669940448

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.262903141672883

> <JCHEM_PKA_STRONGEST_BASIC>
1.0479123705061781

> <JCHEM_POLAR_SURFACE_AREA>
49.66

> <JCHEM_REFRACTIVITY>
83.32569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4550

> <NAME>
Zoxamide

> <CAS>
156052-68-5

> <SYNONYMS>
(RS)-3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-p-toluamide, 3,5-dichloro-N-(3-chloro-1-ethyl-1-methyl-2-oxopropyl)-4-methylbenzamide

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

$$$$

  Mrv0541 08301417042D          

 16 16  0  0  0  0            999 V2000
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4561

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(CCC(C)C)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.369782853503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-4,6-dihydroxy-5-(3-methylbutyl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.6282528553333337

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
226.2722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3572930983758185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6290716433915562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9634343228828146

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
58.646300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amobarbital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4561

> <NAME>
Amobarbital

> <CAS>
57-43-2

> <SYNONYMS>
5-Ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-(3-methylbutyl)barbituric acid; 5-Ethyl-5-isoamylbarbituric acid; 5-Ethyl-5-isopentylbarbituric acid; Amylobarbitone; Amytal; Barbamil; Barbamyl; Isomytal

> <TYPES>
Organic Compound; Amine; Amide; Drug; Synthetic Compound

$$$$

  Mrv0541 08301417052D          

 23 26  0  0  0  0            999 V2000
    0.5084    3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    3.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    3.2372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    2.8845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    0.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    2.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4569

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=NC2=C(C=C(Cl)C=C2)C2(OCCN2C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)

> <INCHI_KEY>
InChIKey=ZIXNZOBDFKSQTC-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67957667015026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.043233116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
4.8553857019999995

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
349.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6892297737822397

> <JCHEM_PKA_STRONGEST_BASIC>
1.3765362718715382

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
91.80160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sepazon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4569

> <NAME>
Cloxazolam

> <CAS>
24166-13-0

> <SYNONYMS>
Akton; Cloxam; Cloxazolazepam; Clozal; Elum; MT 14-411; Olcadil; Sepazon; Tolestan

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Benzodiazepine; Hypnotic and Sedative; Synthetic Compound; Neuromuscular Agent

$$$$

  Mrv0541 08301417062D          

 26 29  0  0  0  0            999 V2000
   -0.7258    3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    3.1767    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    0.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 13  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4571

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C2(OC(C)=CC(=O)N2CC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

> <INCHI_KEY>
InChIKey=PWAJCNITSBZRBL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68784633153002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.092770127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-4,10-dimethyl-2-phenyl-3-oxa-7,10-diazatricyclo[9.4.0.0²,⁷]pentadeca-1(11),4,12,14-tetraene-6,9-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.0128675719999998

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
368.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198359672478436

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4622842714241053

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
99.78099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4571

> <NAME>
Ketazolam

> <CAS>
27223-35-4

> <SYNONYMS>
Anseren; Ansieten; Ansietil; Atenual; Marcen; Sedatival F.P.; Sedavital; Sedotime; Solatran; U-28774; Unakalm

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Benzodiazepine; Synthetic Compound

$$$$

  Mrv0541 09051413112D          

 20 22  0  0  0  0            999 V2000
    3.4479    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4587

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3

> <INCHI_KEY>
InChIKey=IQWYAQCHYZHJOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.812840095989987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.102940883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17ClN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(cyclohex-1-en-1-yl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.138270967000001

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
288.772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2412190046769607

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
81.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrazepam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4587

> <NAME>
Tetrazepam

> <CAS>
10379-14-3

> <SYNONYMS>
Clinoxan; Musaril; Myolastan

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09051417112D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  6  0  0  0
  4 16  1  1  0  0  0
  5 17  1  1  0  0  0
  6 18  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0036

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
InChIKey=JLYXXMFPNIAWKQ-CDRYSYESNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.603945626288397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
287.860066434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6Cl6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
290.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lindex

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0036

> <NAME>
beta-Hexachlorocyclohexane

> <CAS>
319-85-7

> <SYNONYMS>
(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2r,3r,4r,5r,6r)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4R,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1r,2R,3S,4s,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1R,2R,3S,4S,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; (1s,2R,3R,4s,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; 1,2,3,4,5,6-hexachloro-Cyclohexane; 1,2,3,4,5,6-Hexachloro-Cyclohexane alpha-isomer; 1,2,3,4,5,6-Hexachloro-Cyclohexane b-isomer; 1,2,3,4,5,6-Hexachloro-Cyclohexane beta-isomer; 1,2,3,4,5,6-Hexachloro-Cyclohexane delta-isomer; 1,2,3,4,5,6-Hexachloro-Cyclohexane gamma-isomer; 1,2,3,4,5,6-Hexachlorocyclohexane; 1a,2a,3b,4a,5b,6b-hexachlorocyclohexane; 1a,2b,3a,4b,5a,6b-hexachlorocyclohexane; Aalindan; Aficide; Agrocide; Agrocide III; Agrocide WP; Agronexit; alpha-1,2,3,4,5,6-Hexachloro-Cyclohexane; alpha-1,2,3,4,5,6-Hexachlorocyclohexane; Alpha-benzene hexachloride; Alpha-benzenehexachloride; Alpha-BHC; Alpha-HCH; Alpha-hexachloran; Alpha-hexachlorane; Alpha-hexachlorocyclohexane; Alpha-lindane; Am eisenatod; Ameisenatod; Ameisenmittel merck; Ameisentod; Aparasin; Aphtiria; Aphtitria; Aplidal; Arbitex; Arcotal s; b,1,2,3,4,5,6-Hexachlorocyclohexane; b-1,2,3,4,5,6-Hexachloro-Cyclohexane; b-benzene hexachloride; b-BHC; b-HCH; b-Hexachlorocyclohexane; b-hexachlorocyclohexane; b-lindane; BBH; BCH; Ben-hex; Benhexachlor; Benhexol; Benzanex; Benzene hexachloride; Benzene hexachloride-alpha-isomer; Benzene hexachloride-gamma isomer; Benzene hexachloride-gamma-isomer; Benzene-1,2,3,4,5,6-hexachloride (Ambiguous); Benzene-cis-hexachloride; Benzene-trans-hexachloride; Benzenehexachloride mixed isomers; Benzenehexachloride-alpha-isomer; Benzex; beta-1,2,3,4,5,6-Hexachlorocyclohexane; Beta-benzene hexachloride; Beta-BHC; Beta-HCH; Beta-hexac hlorocyclohexane; Beta-hexachloran; Beta-hexachlorobenzene; Beta-hexachlorocyclohexane; Beta-hexachlorocyclohexanes; Beta-lindane; Bexol; BHC; BHC-b isomer; Borer spray; Celanex; Chinoin brand of lindane; Chloresene; Codechine; DBH; Delitex; delta-(Aeeeee)-1,2,3,4,5,6-hexachlorocyclohexane; delta-1,2,3,4,5,6-Hexachloro-Cyclohexane; delta-1,2,3,4,5,6-Hexachlorocyclohexane; Delta-benzene hexachloride; Delta-benzenehexachloride; Delta-BHC; Delta-HCH; Delta-hexachlorocyclohexane; Delta-lindane; Detmol extract; Detmol-extrakt; Devoran; Dol granule; Dolmix; Entomoxan; Epsilon HCH; Epsilon-benzenehexachloride; Epsilon-HCH; Epsilon-hexachlorocyclohexane; Eso derm; Esoderm; Exagama; Fenoform forte; Forlin; Forst-nexen; Gallogama; Gamacarbatox; Gamacid; Gamacide; Gamacide 20; Gamaphex; Gamene; Gamiso; Gamma benzene hexachloride; Gamma BHC; Gamma hexachlor; Gamma hexachlorocyclohexane; gamma-1,2,3,4,5,6-Hexachloro-Cyclohexane; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; Gamma-666; Gamma-:hexachlorocyclohexane; Gamma-benzene hexachloride; Gamma-benzenehexachloride; Gamma-benzohexachloride; Gamma-BHC; Gamma-BHC benhexachlor; Gamma-col; Gamma-HCH; Gamma-hexachlorane; Gamma-hexachlorcyclohexanum; Gamma-hexachlorobenzene; Gamma-hexachlorocyclohexane; Gamma-lindane; Gammahexa; Gammahexane; Gammalin; Gammaterr; Gammex; Gammexane; Gammopaz; Gamtox; Geobilan; Gexane; Gyben; HCH (alpha); HCH (beta); HCH-b; Heclotox; Hecoltox; HEXA; Hexablanc; Hexachlor; Hexachloran; Hexachlorane; Hexachloride, benzene; Hexachloride, gamma-benzene; Hexachlorocyclohexane; Hexachlorocyclohexane gamma isomer; Hexachlorocyclohexane gamma-isomer; Hexachlorocyclohexane-alpha; Hexachlorocyclohexane-beta; Hexachlorocyclohexanes; Hexachlorzyklohexan; Hexamul; Hexapoudre; Hexatox; Hexaverm; Hexcidum; Hexicide; Hexit lotion; Hexyclan; HGI; Hilbeec h; Hilbeech; Hortex; Inexit; Infectopharm brand of lindane; Insecticide, BHC; Isatox; Isot ox; Isotox; Jacutin; Kokotine; Kwell; Kwell-r; Laccohilin; Lasochron; Lendine; Lentox; Lidenal; Lindafor; Lindagam; Lindagrain; Lindagranox; Lindalo; Lindam ul; Lindamul; Lindane; Lindane (gamma-HCH); Lindapoudre; Lindaterra; Lindatox; Lindex; Lindosep; Lintox; Linvur; Mszycol; Neo-scabicidol; Nexen-FB; Nexit-stark; Nexol-e; Nicochloran; Novigam; Novigan; Omnitox; Ovadziak; Owadziak; Pedraczak; Pflanzol; Pharmascience brand of lindane; PMS lindane; PMS-lindane; Pmslindane; Quellada; Sang gamma; Scabecid; Scabene; Scabisan; Silvanol; Spritz-rapidin; Spritzlindane; Spruehpflanzol; Stiefel brand of lindane; Streunex; Submar; T-HCH; TBH; Tetocid; trans-1,2,3,4,5,6-Hexachloro-Cyclohexane; Trans-a-benzenehexachloride; Trans-alpha-benzenehexachloride; TRI-6; Trives-t; Verindal ultra; Viton; β-Hexachlorocyclohexane

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

$$$$

  Mrv0541 09051413122D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4595

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <INCHI_KEY>
InChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.263112910505551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.8108961276666666

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
116.1583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090214000852688

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0736

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4595

> <NAME>
Caproic acid

> <CAS>
142-62-1

> <SYNONYMS>
1-Hexanoate; 1-Hexanoic acid; 1-Pentanecarboxylate; 1-Pentanecarboxylic acid; Butylacetate; Butylacetic acid; Caproate; Capronate; Capronic acid; Hexanoate; Hexanoic acid; Hexoate; Hexoic acid; Hexylate; Hexylic acid; N-Caproate; N-Caproic acid; N-Hexanoate; N-Hexanoic acid; N-Hexoate; N-Hexoic acid; N-Hexylate; N-Hexylic acid; Pentylformate; Pentylformic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Cosmetic Toxin; Animal Toxin; Natural Compound; Food Additive

$$$$

  Mrv0541 09071422392D          

 12 13  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4637

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1C=CC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

> <INCHI_KEY>
InChIKey=FRASJONUBLZVQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.434633374432906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
158.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4943179506666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
158.1534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.372472321127436

> <JCHEM_PKA_STRONGEST_BASIC>
-7.110814645148848

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.18320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthoquinone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4637

> <NAME>
1,4-Naphthoquinone

> <CAS>
130-15-4

> <SYNONYMS>
1,4-dihydro-1,4-Diketonaphthalene; 1,4-Naphthalenedione; alpha-Naphthoquinone; Naphthoquinone; P-Naphthoquinone

> <TYPES>
Organic Compound; Fuel; Ester; Pollutant; Food Toxin; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09071422402D          

 34 38  0  0  0  0            999 V2000
   -3.0987   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  2  0  0  0  0
 17 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  2  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 31 23  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  2  0  0  0  0
 34 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4647

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(N1CCN(C)CC1)=C1\N=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)N(=O)=O)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

> <INCHI_KEY>
InChIKey=UTEFBSAVJNEPTR-RGEXLXHISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.068009644575405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
464.136366275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-9-(2-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methylidene]-12-nitro-2,5,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),5,8,11,13-pentaen-3-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.6784083836666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
464.904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.13464169919963

> <JCHEM_PKA_STRONGEST_BASIC>
8.06004295325157

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
126.86799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loprazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4647

> <NAME>
Loprazolam

> <CAS>
61197-73-7

> <SYNONYMS>
Dormonoct

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0400

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-8H

> <INCHI_KEY>
InChIKey=KTXUOWUHFLBZPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.519596224245266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0400

> <NAME>
3,3'-Dichlorobiphenyl

> <CAS>
2050-67-1

> <SYNONYMS>
3,3'-DiCB; 3,3'-Dichloro-1,1'-biphenyl; 3,3'-Dichlorodiphenyl; 3,3'-PCB; Clophen A 30; Clophen A-30; Clophen A30; m,m'-dichlorobiphenyl; PCB 11

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

$$$$

  Mrv0541 09071422402D          

 24 27  0  0  1  0            999 V2000
   -1.1871    2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    3.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8467    2.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.4673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9745    3.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -1.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    2.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  6  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 12 24  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4651

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)CN2CC(O)=NC3=C(C=C(Cl)C=C3)[C@@]2(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1

> <INCHI_KEY>
InChIKey=VCCZBYPHZRWKFY-XIKOKIGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71860748759265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
328.097855505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-13-chloro-4-methyl-2-phenyl-3-oxa-6,9-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),8,11,13-tetraen-8-ol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.5213058899107486

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
328.793

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.128352800768214

> <JCHEM_PKA_STRONGEST_BASIC>
2.4247531219101974

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
91.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4651

> <NAME>
Oxazolam

> <CAS>
24143-17-7

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Drug; Synthetic Compound

$$$$

  Mrv0541 09071422412D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4662

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3

> <INCHI_KEY>
InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.381076150158599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
92.002892489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5ClO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloropropan-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6436236183333331

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
92.524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13165795102372

> <JCHEM_PKA_STRONGEST_BASIC>
-7.584034585649073

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tonite

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4662

> <NAME>
Chloracetone

> <CAS>
78-95-5

> <SYNONYMS>
1-Chloro-2-ketopropane; 1-Chloro-2-propanone; 3-Chloro-2-propanone; Acetonyl chloride; alpha-Chloroacetone; CHLOROACETONE; Chloromethyl methyl ketone; Chloropropanone; Monochloroacetone

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 09101422042D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4669

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(N)C=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

> <INCHI_KEY>
InChIKey=VOZKAJLKRJDJLL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.749730552984738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
122.08439833

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1,3-diamine

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.8288152973333333

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
122.1677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.581862702969511

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
40.50000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
developer T

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4669

> <NAME>
2,4-Toluenediamine

> <CAS>
95-80-7

> <SYNONYMS>
1,3-Diamino-4-methylbenzene; 2,4-Diamino-1-methylbenzene; 2,4-Diamino-1-toluene; 2,4-Diaminotoluen; 2,4-Diaminotoluene; 2,4-Diaminotoluol; 2,4-Tolamine; 2,4-Tolylenediamine; 3-Amino-p-toluidine; 4-m-Tolylenediamine; 4-Methyl-1,3-benzenediamine; 4-Methyl-1,3-phenylenediamine; 4-Methyl-m-phenylenediamine; 5-Amino-O-toluidine; Benzofur MT; Brown for Fur T; C.I. Oxidation base 200; C.I. Oxidation Base 35; Developer 14; Developer B; Developer DB; Developer DBJ; Developer MC; Developer MT; Developer MT-CF; Developer MTD; Developer T; Eucanine GB; Fouramine J; Fourrine 94; Fourrine M; m-Toluenediamine; m-Toluylendiamin; m-Toluylenediamine; m-Tolylenediamine; Nako TMT; Pelagol Grey J; Pelagol J; Pontamine Developer TN; Rcra waste number U221; Renal MD; TDA; Tertral G; Toluene-2,4-diamine; Tolylene-2,4-diamine; Zoba GKE; Zogen developer H

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

$$$$

  Mrv0541 09101422042D          

 21 22  0  0  1  0            999 V2000
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1895   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  2  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
  6 12  1  1  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
  4 14  1  6  0  0  0
  5 15  1  6  0  0  0
 16  8  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  5 20  1  1  0  0  0
  6 21  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4676

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77796156241311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
244.080769514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(2-hydroxy-4-imino-1,4-dihydro-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-2.0871954916666664

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
244.2047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.563520645260333

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.443238713016397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5656952113015747

> <JCHEM_POLAR_SURFACE_AREA>
141.96

> <JCHEM_REFRACTIVITY>
63.605700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azacitidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4676

> <NAME>
Azacitidine

> <CAS>
320-67-2

> <SYNONYMS>
4-Amino-1-beta-D-ribofuranosyl-S-triazin-2(1H)-one; 5 AZC; 5-Azacytidine; Azacitidina; Azacitidinum; Azacytidine; Ladakamycin; Mylosar; Vidaza

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antimetabolite, Antineoplastic; Enzyme Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422052D          

 14 14  0  0  0  0            999 V2000
    5.3592   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697    1.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    1.5830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -0.7488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.8920    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4688

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCN(CCCl)P1(=O)NCCCO1

> <INCHI_IDENTIFIER>
InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)

> <INCHI_KEY>
InChIKey=CMSMOCZEIVJLDB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.6059596493419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.02481966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15Cl2N2O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-1,3,2λ⁵-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.09654768666666613

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
261.086

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.076543121426715

> <JCHEM_PKA_STRONGEST_BASIC>
0.020226359318305853

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
58.4781

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclophosphamide, (+-)-

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4688

> <NAME>
Cyclophosphamide

> <CAS>
50-18-0

> <SYNONYMS>
(+-)-Cyclophosphamide; (RS)-Cyclophosphamide; 2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide; Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester; Ciclofosfamida; Ciclofosfamide; Cyclophosphamid; Cyclophosphamide anhydrous; Cyclophosphamidum; Cytophosphane; Cytoxan; Endoxan; Ledoxina; N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide; Neosar; Procytox; Revimmune; Sendoxan

> <TYPES>
Organic Compound; Organochloride; Amide; Ester; Drug; Antirheumatic Agent; Immunosuppressive Agent; Metabolite; Antineoplastic Agent, Alkylating; Synthetic Compound; Mutagen; Myeloablative Agonist

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0403

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H

> <INCHI_KEY>
InChIKey=QHZSDTDMQZPUKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.5552307623466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-5-phenylbenzene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0403

> <NAME>
3,5-Dichlorobiphenyl

> <CAS>
34883-41-5

> <SYNONYMS>
3,5-DiCB; 3,5-Dichloro-1,1'-biphenyl; 3,5-PCB; PCB 14

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

$$$$

  Mrv0541 09101422052D          

 12 12  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4703

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=NC=C(N1CCO)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.808389141561612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.064391169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.45931022466666654

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
171.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.43629692615242

> <JCHEM_PKA_STRONGEST_BASIC>
3.087148088548432

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
41.2205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metronidazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4703

> <NAME>
Metronidazole

> <CAS>
443-48-1

> <SYNONYMS>
1-(2-hydroxy-1-ethyl)-2-methyl-5-nitroimidazole; 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(beta-Hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole; 1-(β-ethylol)-2-methyl-5-nitro-3-azapyrrole; 1-(β-hydroxyethyl)-2-methyl-5-nitroimidazole; 1-(β-oxyethyl)-2-methyl-5-nitroimidazole; 2-methyl-1-(2-hydroxyethyl)-5-nitroimidazole; 2-methyl-3-(2-hydroxyethyl)-4-nitroimidazole; 2-methyl-5-nitroimidazole-1-ethanol; Acromona; Anabact; Arilin; Clont; Deflamon; Efloran; Elyzol; Entizol; Flagyl; Fossyol; Klion; Klont; Methronidazole; MetroCream; Metrogel; Metrogel-Vaginal; MetroLotion; Metrolyl; Metronidazol; Metronidazole Benzoate; Metronidazole in Plastic Container; Metronidazolo; Metronidazolum; Metrotop; Nalox; Nidagel; Noritate; Novonidazol; Orvagil; Protostat; Rosadan; Takimetol; Trichazole; Trichex; Trichopol; Tricowas B; Trikacide; Trikozol; Vagilen; Vagimid; Vandazole; Vertisal; Zadstat

> <TYPES>
Organic Compound; Amine; Drug; Anti-Infective Agent; Radiation-Sensitizing Agent; Metabolite; Antiprotozoal Agent; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0404

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

> <INCHI_KEY>
InChIKey=YTBRNEUEFCNVHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.763110276494146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.00030567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Cl2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.828560530666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
223.098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
60.80380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polychlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0404

> <NAME>
4,4'-Dichlorobiphenyl

> <CAS>
2050-68-2

> <SYNONYMS>
4, 4'-Dichloro-1,1'-biphenyl; 4,4'-DiCB; 4,4'-Dichloro-1,1'-biphenyl; 4,4'-PCB; 4-DCB cpd; p,p'-dichlorobiphenyl; p,p-DCBP; PCB 15; Polychlorobiphenyl

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

$$$$

  Mrv0541 09101422052D          

 29 32  0  0  1  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  1  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  1  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  1  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 13  2  0  0  0  0
 24 16  2  0  0  0  0
 25 17  2  0  0  0  0
 21 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  6  0  0  0
 18 29  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4710

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17947591418972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,17-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6585041779999985

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
358.4281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.90447589851783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57619881791117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.32998911888836

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
97.56809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednisone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4710

> <NAME>
Prednisone

> <CAS>
53-03-2

> <SYNONYMS>
1,2-Dehydrocortisone; 1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione; 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione; Dehydrocortisone; Delta-Cortef; Meticorten; Orasone; Prednisona; Prednisonum; Rayos

> <TYPES>
Organic Compound; Ester; Drug; Anti-Inflammatory Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Glucocorticoid

$$$$

  Mrv0541 09101422062D          

 28 30  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4714

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

> <INCHI_KEY>
InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.233995733577956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.351221955666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
371.5146

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764365150529695

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
128.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tamoxifen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4714

> <NAME>
Tamoxifen

> <CAS>
10540-29-1

> <SYNONYMS>
(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine; (Z)-2-(Para-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine; 1-P-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene; 1-Para-beta-dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene; Adifen; Adopan; Apo-tamox; Bilem; Caditam; Citofen; Crisafeno; Diemon; Doctamoxifene; Ebefen; Fenahex; Gen-tamoxifen; Genox; Gynatam; Istubal; Istubol; Mammonex; Neophedan; Noltam; Nolvadex; Nolvadex-D; Nourytam; Novofen; Oncomox; PMS-Tamoxifen; Retaxim; Soltamox; Tadex; Tamifen; Tamizam; Tamofen; Tamone; Tamoneprin; Tamoplex; Tamoxasta; Tamoxen; Tamoxifen Citrate; Tamoxifène; Tamoxifeno; Tamoxifenum; Tamoxilon; Tamtero; Tecnotax; Tomifen; Trans-Tamoxifen; Valodex; Zemide

> <TYPES>
Organic Compound; Amine; Ether; Drug; Bone Density Conservation Agent; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Estrogen Antagonist; Selective Estrogen Receptor Modulator

$$$$

  Mrv0541 09101422062D          

 56 63  0  0  1  0            999 V2000
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6456   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    3.2955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19  6  1  0  0  0  0
 20  7  2  0  0  0  0
 21 11  1  0  0  0  0
 22  4  2  0  0  0  0
 23 13  1  1  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32 27  1  0  0  0  0
 33 25  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  1  0  0  0
 36 30  2  0  0  0  0
 37  1  1  0  0  0  0
 37 19  1  0  0  0  0
 38  2  1  0  0  0  0
 38 20  1  0  0  0  0
 39 10  1  0  0  0  0
 39 30  1  0  0  0  0
 40 11  1  0  0  0  0
 40 31  1  0  0  0  0
 41 12  1  0  0  0  0
 41 17  1  0  0  0  0
 42 12  1  0  0  0  0
 42 18  1  0  0  0  0
 43 21  1  0  0  0  0
 43 32  1  0  0  0  0
 28 44  1  6  0  0  0
 32 44  1  6  0  0  0
 45 29  1  0  0  0  0
 45 31  1  0  0  0  0
 46  5  1  0  0  0  0
 46 22  1  0  0  0  0
 16 47  1  1  0  0  0
 21 48  1  1  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
 26 51  1  1  0  0  0
 27 52  1  6  0  0  0
 28 53  1  1  0  0  0
 29 54  1  6  0  0  0
 55 31  1  0  0  0  0
 32 56  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4715

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12COC(=O)[C@]1([H])[C@]([H])(C1=CC(OC)=C(O)C(OC)=C1)C1=CC3=C(OCO3)C=C1[C@@]2([H])O[C@]1([H])O[C@]2([H])COC([H])(O[C@@]2([H])[C@]([H])(O)[C@@]1([H])O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1

> <INCHI_KEY>
InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
64.84405931253823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
656.1563618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H32O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,15R,16S)-16-{[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.784029192333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
656.654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275460152375853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329948671524686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6857288563510577

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
155.60950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
teniposide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4715

> <NAME>
Teniposide

> <CAS>
29767-20-2

> <SYNONYMS>
4'-Demethylepipodophyllotoxin 9-(4,6-O-2-thenylidene-beta-D-glucopyranoside); 4'-Demethylepipodophyllotoxin-beta-D-thenylidene glucoside; Bang Lai; Epidophyllotoxin; HSDB 6546; NSC 122819; NSC-122819; Teniposid; Téniposide; Teniposido; Teniposidum; VM-26; Vumon

> <TYPES>
Organic Compound; Ether; Ester; Drug; Nucleic Acid Synthesis Inhibitor; Antineoplastic Agent; Enzyme Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09101422062D          

 17 18  0  0  1  0            999 V2000
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  1  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
  8 12  1  1  0  0  0
 12  9  1  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
  6 16  1  6  0  0  0
  8 17  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4719

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(CO)CC[C@@]([H])(O1)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

> <INCHI_KEY>
InChIKey=WREGKURFCTUGRC-POYBYMJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.89048185500896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
211.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-0.21008899599999994

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
211.2178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.673336498769299

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.050035895830378

> <JCHEM_PKA_STRONGEST_BASIC>
2.677195423149962

> <JCHEM_POLAR_SURFACE_AREA>
89.14000000000001

> <JCHEM_REFRACTIVITY>
63.6527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zalcitabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4719

> <NAME>
Zalcitabine

> <CAS>
7481-89-2

> <SYNONYMS>
2',3'-Dideoxycytidine; 4-amino-1-[(2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one; DDC; DDCYD; Dideoxycytidine; HIVID

> <TYPES>
Organic Compound; Amine; Ether; Drug; Antimetabolite; Metabolite; Anti-HIV Agent; Synthetic Compound; Reverse Transcriptase Inhibitor

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0405

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7H

> <INCHI_KEY>
InChIKey=XVIZMMSINIOIQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.096171744321115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3'-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0405

> <NAME>
2,2',3-Trichlorobiphenyl

> <CAS>
38444-78-9

> <SYNONYMS>
2,2',3-PCB; 2,3,2'-trichloro-1,1'-Biphenyl; PCB 16

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

$$$$

  Mrv0541 09111401132D          

 19 20  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4729

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <INCHI_KEY>
InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.966988967624836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
295.016684015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.259009233333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
296.149

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.46140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diclofenac

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4729

> <NAME>
Diclofenac

> <CAS>
15307-86-5

> <SYNONYMS>
2-((2,6-Dichlorophenyl)amino)benzeneacetic acid; Aclonac; Allvoran; CAMBIA; Cataflam; Diclofenac acid; Diclofenaco; Diclofenacum; Dyloject; Ecofenac; Effekton; Flector; ISV-205; Nu-Diclo; Pennsaid; Primofenac; Prophenatin; Rhumalgan; Solaraze; Voltaren; Voltaren Emulgel; Voltarol; Zipsor; Zorvolex; [2-(2,6-Dichloroanilino)phenyl]acetic acid

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 20 21  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4740

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=PBBGSZCBWVPOOL-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.289763944822944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.365653387333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
270.3661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.528838560353584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92658743011141

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4484876357871075

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.65719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrodiethylstilbestrol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4740

> <NAME>
Hexestrol

> <CAS>
84-16-2

> <SYNONYMS>
Hexanoestrol; Hexoestrol; Hexoestrolum; Synestrol; Synoestrolum

> <TYPES>
Organic Compound; Drug; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 26 29  0  0  1  0            999 V2000
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  6  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 20 22  1  6  0  0  0
 15 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4745

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=VIKNJXKGJWUCNN-XGXHKTLJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.811590519024335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.193280076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.2172279373333335

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
298.4192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.27829748806947

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932036943536

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634024140734995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.42449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norethindrone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4745

> <NAME>
Norethindrone

> <CAS>
68-22-4

> <SYNONYMS>
(17-alpha)-17-Hydroxy-19-norpregn-4-en-20-yn-3-one; (17alpha)-17-Ethynyl-17-hydroxyestra-4,8(14),9-trien-3-one; 17-alpha-Ethynyl-17-beta-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-17-hydroxy-4-estren-3-one; 17-alpha-Ethynyl-19-norandrost-4-en-17-beta-ol-3-one; 17-alpha-Ethynyl-19-nortestosterone; 17-alpha-Ethynyl-4-estren-17-ol-3-one; 17-beta-Hydroxy-19-norpregn-4-en-20-yn-3-one; 17-Ethinyl-19-nor-testosterone; 17-Ethynyl-17-hydroxyestr-4-en-3-one; 17-Ethynyl-17beta-hydroxyestr-4-en-3-one; 17-Ethynyl-19-Nortestosterone; 17-Hydroxy-(17alpha)-19-Norpregn-4-en-20-yn-3-one; 17-Hydroxy-17-alpha-19-Norpregn-4-en-20-yn-3-one; 17-Hydroxy-19-nor-17-alpha-pregn-4-en-20-yn-3-one; 17-Hydroxy-19-Nor-17alpha-pregn-4-en-20-yn-3-one; 17alpha-Ethinyl-17alpha-Ethinyl-19-nortestosterone; 17alpha-Ethinyl-19-Nortestosterone; 17alpha-Ethinylestra-4-en-17beta-ol-3-one; 17alpha-Ethynyl-17-hydroxy-4-estren-3-one; 17alpha-ethynyl-17-hydroxy-Estr-4-en-3-one; 17alpha-Ethynyl-17-hydroxyest-4-en-3-one; 17alpha-Ethynyl-17beta-hydroxy-19-norandrost-4-en-3-one; 17alpha-Ethynyl-17beta-hydroxyestr-4-en-3-one; 17alpha-Ethynyl-19-nor-4-androsten-17beta-ol-3-one; 17alpha-Ethynyl-19-norandrost-4-en-17beta-ol-3-one; 17alpha-Ethynyl-19-nortestosterone; 17alpha-Ethynyl-3-oxo-4-estren-17beta-ol; 17alpha-Ethynyl-4-estren-17-ol-3-one; 17alpha-pregn-4-en-20-yn-3-one; 17beta-Hydroxy-17alpha-ethynylestr-4-en-3-one; 17beta-Hydroxy-19-norpregn-4-en-20-yn-3-one; 17α-ethinyl-19-nortestosterone; 19-Nor-17-alpha-ethynyl-17-beta-hydroxy-4-androsten-3-one; 19-Nor-17-alpha-ethynylandrosten-17-beta-ol-3-one; 19-Nor-17-alpha-ethynyltestosterone; 19-Nor-17-ethinyltestosterone; 19-Nor-17alpha-Ethynyl-17beta-hydroxy-4-androsten-3-one; 19-Nor-17alpha-Ethynylandrosten-17beta-ol-3-one; 19-Nor-17alpha-ethynyltestosterone; 19-nor-17α-ethynyltestosterone; 19-Nor-ethindrone; 19-Norethinyltestosterone; 19-Norethisterone; 4-Estren-17alpha-ethynyl-17beta-ol-3-one; Anhydrohydroxynorprogesterone; Anovule; Aygestin; Camila; Conludaf; Conludag; ENT; Errin; Ethinyl-19-nortestosterone; Ethinylnortestosterone; Ethynylnortestosterone; Gestest; HEATHER; Jencycla; Jolivette; LYZA; Menzol; Micronett; Micronor; Micronovum; Mini-Pe; Mini-pill; Minovlar; NET; Nor-Q.D.; Nor-QD; Noralutin; Norcolut; Noresthisterone; Norethisteron; Norethisterone; Norethisteronum; Norethyndron; Norethynodrone; Noretisterona; Norfor; Norgestin; Noriday; Norlutate; Norluten; Norlutin; Norluton; NORLYROC; Normapause; Norpregneninlone; Norpregneninolone; Primolut N; Primolut-N; Proluteasi; Utovlan; Utovlar

> <TYPES>
Organic Compound; Ester; Drug; Metabolite; Contraceptive, Oral, Synthetic; Synthetic Compound

$$$$

  Mrv0541 09111401142D          

 26 29  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  6  0  0  0
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 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  1  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4751

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=NVKAWKQGWWIWPM-ABEVXSGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.690678097909945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4112576326666675

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37770535655329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839915294840951

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.60309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrotestosterone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4751

> <NAME>
Dihydrotestosterone

> <CAS>
521-18-6

> <SYNONYMS>
(5a,17b)-17-Hydroxyandrostan-3-one; (5alpha,17beta)-17-hydroxyandrostan-3-one; 17-Hydroxy-androstan-3-one; 17-Hydroxyandrostan-3-one; 17b-Hydroxy-3-androstanone; 17beta-hydroxy-5alpha-androstan-3-one; 17beta-Hydroxy-5alpha-androstane-3-one; 17beta-Hydroxyandrostan-3-one; 4,5a-Dihydrotestosterone; 4-Dihydrotestosterone; 5-a-Androstanolone; 5-alpha-Androstanolone; 5.alpha.-Dihydrotestosterone; 5a-Androstan-17b-ol-3-one; 5A-Androstan-3-on-17B-ol; 5a-Dihydrotestosterone; 5alpha dihydrotestosterone; 5alpha-androstan-17beta-ol-3-one; 5alpha-Dihydrotestosterone; 5B-Androstan-3-on-17B-ol; Anaboleen; Anabolex; Anaprotin; Andractim; Androlone; Androstalone; Androstan-17b-ol-3-one; Androstan-17beta-ol-3-one; Androstanolone; Cristerona MB; DHT; Drolban; Neodrol; Proteina; Protona; Stanaprol; Stanolone; Stanorone

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Androgen; Animal Toxin; Natural Compound; Steroid

$$$$

  Mrv0541 09111401152D          

 66 68  0  0  1  0            999 V2000
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
 18  2  1  6  0  0  0
 18 16  1  0  0  0  0
 19  3  1  6  0  0  0
 19 15  1  0  0  0  0
 20  4  1  1  0  0  0
 21  5  1  6  0  0  0
 22  6  1  1  0  0  0
 23  7  1  6  0  0  0
 24 15  1  0  0  0  0
 25 14  1  6  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 31 23  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 28  1  0  0  0  0
 35  8  1  6  0  0  0
 35 16  1  0  0  0  0
 35 32  1  0  0  0  0
 36  9  1  6  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 37 10  1  6  0  0  0
 37 25  1  0  0  0  0
 37 30  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  1  0  0  0  0
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 39 27  2  0  0  0  0
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 30 41  1  1  0  0  0
 31 42  1  1  0  0  0
 43 33  2  0  0  0  0
 35 44  1  1  0  0  0
 37 45  1  1  0  0  0
 46 13  1  0  0  0  0
 36 46  1  1  0  0  0
 47 19  1  0  0  0  0
 47 34  1  0  0  0  0
 48 23  1  0  0  0  0
 48 26  1  0  0  0  0
 49 25  1  0  0  0  0
 49 33  1  0  0  0  0
 26 50  1  1  0  0  0
 29 50  1  6  0  0  0
 32 51  1  6  0  0  0
 34 51  1  1  0  0  0
 18 52  1  6  0  0  0
 19 53  1  1  0  0  0
 20 54  1  6  0  0  0
 21 55  1  1  0  0  0
 22 56  1  6  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
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 29 62  1  1  0  0  0
 30 63  1  6  0  0  0
 31 64  1  6  0  0  0
 32 65  1  1  0  0  0
 34 66  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4764

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(C)C[C@]([H])(N(C)C)[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(C)[C@]([H])(O[C@@]3([H])C[C@@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@]2(C)O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.07840306168512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
733.461241235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H67NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
733.9268

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.90999999999997

> <JCHEM_REFRACTIVITY>
186.03710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4764

> <NAME>
Erythromycin

> <CAS>
114-07-8

> <SYNONYMS>
3''-O-demethylerythromycin; Abomacetin; Akne-Mycin; E.E.S; E.E.S.; EM; Eritromicina; Ery; Ery-Ped; ERY-TAB; Eryc; Erygel; Erythra-Derm; Erythrocin Stearate; Erythromycin A; Erythromycin C; Erythromycin ethylsuccinate; Erythromycin glucoheptonate; Erythromycin lactobionate; Erythromycin oxime; Erythromycin Stearate; Erythromycine; Erythromycinum; Ilosone; ILOTYCIN; Staticin; T-stat

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anti-Bacterial Agent; Protein Synthesis Inhibitor; Gastrointestinal Agent; Metabolite; Synthetic Compound; Macrolide

$$$$

  Mrv0541 09111401152D          

 21 22  0  0  0  0            999 V2000
    5.7412    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    7.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    6.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    7.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    5.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    6.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    4.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    5.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    6.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    4.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    3.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    3.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412    3.6040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 15 17  1  4  0  0  0
 18 14  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4765

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(O)=NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <INCHI_KEY>
InChIKey=OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.36416468454502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(azepan-1-yl)-N-(4-methylbenzenesulfonyl)carbamimidic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.731594127666666

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
311.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.191019952905464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.456693985477952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4287523710006713

> <JCHEM_POLAR_SURFACE_AREA>
82.0

> <JCHEM_REFRACTIVITY>
81.85779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolazamida

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4765

> <NAME>
Tolazamide

> <CAS>
1156-19-0

> <SYNONYMS>
1-(hexahydro-1-Azepinyl)-3-P-tolylsulfonylurea; 1-(hexahydro-1H-Azepin-1-yl)-3-(P-tolylsulfonyl)urea; 4-(P-Tolylsulfonyl)-1,1-hexamethylenesemicarbazide; BRN 1323565; CCRIS 591; Desumide; Diabewas; EINECS 214-588-3; Esulin; N-(P-Toluenesulfonyl)-n'-hexamethyleniminourea; N-{[(hexahydro-1H-azepin-1-yl)-amino]carbonyl}-4-methylbenzenesulfonamide; Norglycin; Tolanase; Tolazamid; Tolazamida; Tolazamidum; Tolinase; U 17835; U-17835

> <TYPES>
Organic Compound; Amide; Drug; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401152D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4769

> <DATABASE_NAME>
t3db

> <SMILES>
NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407434286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
61.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
1.14

> <JCHEM_MASS>
61.0831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4769

> <NAME>
Ethanolamine

> <CAS>
141-43-5

> <SYNONYMS>
1-Amino-2-hydroxyethane; 2-Amino-1-ethanol; 2-Aminoethanol; 2-Aminoethyl alcohol; 2-Ethanolamine; 2-Hydroxyethanamine; 2-Hydroxyethylamine; Aethanolamin; Aminoethanol; b-Aminoethanol; b-Aminoethyl alcohol; b-Ethanolamine; b-Hydroxyethylamine; beta-Aminoethanol; beta-Aminoethyl alcohol; beta-Ethanolamine; beta-Hydroxyethylamine; Colamine; Envision Conditioner PDD 9020; eta; Ethylolamine; Glycinol; H-Glycinol; MEA; Monoaethanolamin; Monoethanolamine; Olamine

> <TYPES>
Organic Compound; Indicator and Reagent; Amine; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401152D          

 26 28  0  0  0  0            999 V2000
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601   -0.3142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.1317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    0.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732    3.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4771

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

> <INCHI_KEY>
InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.072846530162835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
381.075882012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.009441774333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
381.372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.70145080874998

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4187111614431479

> <JCHEM_POLAR_SURFACE_AREA>
77.97999999999999

> <JCHEM_REFRACTIVITY>
92.2342

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
celecoxib

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4771

> <NAME>
Celecoxib

> <CAS>
169590-42-5

> <SYNONYMS>
Articox; Articoxib; Artiflex; Artilog; Artix; Artrixib; Blockten; Caditar; Cefinix; Celact; Celebra; Celebrex; Celecoxibum; Celocoxib; Onsenal; P-(5-P-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide; Valdyne

> <TYPES>
Organic Compound; Organofluoride; Amide; Drug; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0411

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7H

> <INCHI_KEY>
InChIKey=ZMHWQAHZKUPENF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5303020495678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dichloro-3-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4'-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0411

> <NAME>
2,3,4'-Trichlorobiphenyl

> <CAS>
38444-85-8

> <SYNONYMS>
2,3,4'-PCB; 2,3,4'-Trichloro-1,1'-biphenyl; PCB 22

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

$$$$

  Mrv0541 09111401162D          

 26 29  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    0.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    1.7901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  3  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  6  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  6  0  0  0
 13 22  1  1  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  0  0  0
 16 25  1  6  0  0  0
 17 26  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4790

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.081790285445784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.26619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estriol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4790

> <NAME>
Estriol

> <CAS>
50-27-1

> <SYNONYMS>
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol; (16α,17β)-estra-1,3,5(10)-triene-3,16,17-triol; 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol; 13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol; 16-alpha,17-beta-Estriol; 16-alpha,17-beta-Oestriol; 16-alpha-Hydroxyestradiol; 16a,17b-Estriol; 16a-Estriol; 16a-Hydroxyestradiol; 16alpha,17beta-Estriol; 16alpha,17beta-Oestriol; 16alpha-Hydroxy-17beta-estradiol; 16alpha-Hydroxyestradiol; 16alpha-Hydroxyoestradiol; 16α-hydroxyestradiol; 3,16a,17b-Estriol; 3,16a,17b-Trihydroxyestra-1,3,5(10)-triene; 3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene; 3,16alpha,17beta-Trihydroxy-delta(1,3,5)-estratriene; 3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene; Aacifemine; Colpoestriol; Colpogyn; Colpovister; Destriol; Deuslon A; Deuslon-A; Estra-1,3,5(10)-triene-3,16a,17b-triol; Estratriol; Estriel; Follicular hormone hydrate; Gynasan; Hemostyptanon; Holin V; Hormomed; Incurin; Klimax E; Klimoral; Oekolp; Oestratriol; Oestriol; Oestriolum; Orestin; Orgastyptin; Ortho-Gynest; Ovesterin; Ovestin; Ovestinon; Ovestrion; Ovo-Vinces; Synapause E; Theelol; Tridestrin; Trihydroxyestrin; Triovex

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401172D          

 17 17  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4798

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC1=C(I)C(N)=C(I)C=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=OIRFJRBSRORBCM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
36.91483952554683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
570.800208893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12I3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.578601728785412

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
570.9319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.252301713431148

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.854922641229148

> <JCHEM_PKA_STRONGEST_BASIC>
1.7640419437609438

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
95.93

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iopanoic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4798

> <NAME>
Iopanoic acid

> <CAS>
96-83-3

> <SYNONYMS>
Acidum iopanoicum; Iodopanoic acid; Iopanoate

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

$$$$

  Mrv0541 09111401172D          

 25 29  0  0  0  0            999 V2000
   -2.3676    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -2.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4808

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

> <INCHI_KEY>
InChIKey=GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.07123646086712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
332.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.8803428233333337

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
332.3063

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321630268394356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719013046508111

> <JCHEM_PKA_STRONGEST_BASIC>
-3.735402715496353

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
91.2201

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescein

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4808

> <NAME>
Fluorescein

> <CAS>
2321-07-5

> <SYNONYMS>
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid; 3',6'-dihydroxyfluoran; 3,6-fluorandiol; 9-(o-carboxyphenyl)-6-hydroxy-3-isoxanthenone; 9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one; AK-FLUOR; C.I. Solvent Yellow 94; D and C Yellow No. 7; D&C Yellow No. 7; Fluoresceine; Fluorescite; Fluoreszein; Japan Yellow 201; Resorcinolphthalein; Solvent Yellow 94; Yellow fluorescein

> <TYPES>
Organic Compound; Ether; Ester; Drug; Metabolite; Synthetic Compound; Contrast Media; Fluorescent Dye

$$$$

  Mrv0541 09111401172D          

 10 10  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4816

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

> <INCHI_KEY>
InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.820220670908594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
138.1207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salicylic

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4816

> <NAME>
Salicylic acid

> <CAS>
69-72-7

> <SYNONYMS>
2-Carboxyphenol; 2-Hydroxybenzenecarboxylate; 2-Hydroxybenzenecarboxylic acid; 2-Hydroxybenzoate; 2-Hydroxybenzoic acid; Advanced Pain Relief Callus Removers; Advanced Pain Relief Corn Removers; Clear away Wart Remover; Compound W; Dr. Scholl'S Callus Removers; Dr. Scholl'S Corn Removers; Dr. Scholl'S Wart Remover Kit; Duofil Wart Remover; Duoplant; Freezone; Ionil; Ionil Plus; Ionil Plus shampoo; K 537; K 557; Keralyt; O-Carboxyphenol; O-Hydroxybenzoate; O-Hydroxybenzoic acid; Phenol-2-carboxylate; Phenol-2-carboxylic acid; Psoriacid-S-Stift; Retarder W; Rutranex; Salicylate; Salicylic acid collodion; Salicylic acid Soap; Saligel; Salonil; Stri-Dex; Stridex; Trans-Ver-Sal

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Anti-Infective Agent; Antifungal Agent; Metabolite; Keratolytic Agent; Household Toxin; Natural Compound; Synthetic Compound

$$$$

  Mrv0541 09111401172D          

 30 32  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22  6  1  0  0  0  0
 11 23  1  1  0  0  0
 12 24  1  1  0  0  0
 14 25  1  6  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4817

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(C=C(C)C(C)=C2)N=C2C(O)=NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54666445491296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
376.138284392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,10H-benzo[g]pteridin-2-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.5490394556666671

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
376.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.898820793429596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.453115163779348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6683178979377273

> <JCHEM_POLAR_SURFACE_AREA>
158.54

> <JCHEM_REFRACTIVITY>
96.5901

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4817

> <NAME>
Riboflavin

> <CAS>
83-88-5

> <SYNONYMS>
(-)-Riboflavin; 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol; 1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol; 6,7-Dimethyl-9-D-ribitylisoalloxazine; 6,7-Dimethyl-9-ribitylisoalloxazine; 7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-Benzo[g]pteridine-2,4(3H,10H)-dione; 7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione; 7,8-Dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine; 7,8-Dimethyl-10-ribitylisoalloxazine; Beflavin; Beflavine; Benzo[g]pteridine riboflavin deriv.; Bisulase; E 101; e101; Flavaxin; Flavin BB; Flaxain; Food Yellow 15; Hyre; Lactobene; Lactoflavin; Lactoflavine; Ribipca; Ribocrisina; Riboderm; Riboflavina; Riboflavine; Riboflavinum; Ribosyn; Ribotone; Ribovel; Russupteridine yellow III; San Yellow B; Vitaflavine; Vitamin B2; Vitamin G; Vitasan B2

> <TYPES>
Organic Compound; Amide; Drug; Vitamin B Complex; Food Toxin; Plant Toxin; Photosensitizing Agent; Metabolite; Nutraceutical; Natural Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0414

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-5-4-10(14)7-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=XBBZAULFUPBZSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61452019351171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-1-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0414

> <NAME>
2,3',4-Trichlorobiphenyl

> <CAS>
55712-37-3

> <SYNONYMS>
2,3',4-PCB; 2,3',4-Trichloro-1,1'-biphenyl; PCB 25

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

$$$$

  Mrv0541 09231419192D          

 27 29  0  0  0  0            999 V2000
   -2.1434   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.5634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.7365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    1.6095    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    3.0385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 10  2  0  0  0  0
 10 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4824

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(OC(F)(F)F)C=C1CN[C@H]1CCCN[C@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/s2

> <INCHI_KEY>
InChIKey=ZIWFCOIGUNPHPM-NJPLCYPENA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.997939320684935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.171162605

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.690436275333333

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
380.404

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.04492909079461

> <JCHEM_POLAR_SURFACE_AREA>
42.519999999999996

> <JCHEM_REFRACTIVITY>
93.05790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4824

> <NAME>
CP-122721

> <CAS>
145742-28-5

> <TYPES>
Drug; Synthetic Compound

$$$$

  Mrv0541 09231419242D          

 31 33  0  0  0  0            999 V2000
    1.4462   -0.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.3298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0097   -0.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2521    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.1164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465    0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.8636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    0.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -0.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    3.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -1.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -2.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 15  2  2  0  0  0  0
  8  3  1  0  0  0  0
 21  3  1  0  0  0  0
  3 31  1  1  0  0  0
  4  7  1  6  0  0  0
 12  4  1  0  0  0  0
  5  7  1  0  0  0  0
  9  5  1  0  0  0  0
 16  5  2  0  0  0  0
  6 11  1  6  0  0  0
 22  6  1  0  0  0  0
 10  8  2  0  0  0  0
 23  8  1  0  0  0  0
  9 13  1  6  0  0  0
 19  9  1  0  0  0  0
 24 10  1  0  0  0  0
 10 12  1  0  0  0  0
 17 11  2  0  0  0  0
 20 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18 14  2  0  0  0  0
 26 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4825

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)[C@H](CC1=C2C=CC=C1)NC(=O)[C@@H](SC(C)=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/s2

> <INCHI_KEY>
InChIKey=FXKFFTMLFPWYFH-DPYDJAPQNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90111236919192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
432.171892706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,9S)-9-[(2S)-2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0²,⁷]pentadeca-1(11),12,14-triene-6-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.4116037146666662

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
432.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.35832587841135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599314252041095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.536622220279272

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
113.15890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ilepatril

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4825

> <NAME>
Ilepatril

> <CAS>
473289-62-2

> <TYPES>
Drug; Synthetic Compound

$$$$

  Mrv0541 02241204232D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0415

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC(Cl)=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H

> <INCHI_KEY>
InChIKey=ONNCPBRWFSKDMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.554554408931608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dichloro-2-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0415

> <NAME>
2,3',5-Trichlorobiphenyl

> <CAS>
38444-81-4

> <SYNONYMS>
2,3',5-PCB; 2,3',5-Trichloro-1,1'-biphenyl; 2,3,5-Trichlorobiphenyl; 2,5,3'-Trichlorobiphenyl; 3,2',5'-Trichlorobiphenyl; PCB 26

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

$$$$

  Mrv0541 09111401182D          

 20 20  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4831

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

> <INCHI_KEY>
InChIKey=NRPKURNSADTHLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.800227098701434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
282.146723814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.168200489666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
282.3322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285154439669183

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109859002482771

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890486979826

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
76.3036

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl gallate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4831

> <NAME>
Octyl gallate

> <CAS>
1034-01-1

> <SYNONYMS>
Benzoic acid, 3,4,5-trihydroxy-, octyl ester; E311; GA 8; Gallic acid octyl ester; Gallic acid, octyl ester; N-Octyl ester of 3,4,5-trihydroxybenzoic acid; N-Octyl gallate; N-Octylgallate; Octyl 3,4,5-trihydroxybenzoate; Octyl gallic acid; Octylgallate; Oktylester kyseliny gallove; Progallin O; Stabilizer GA 8

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401182D          

 24 27  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 18  1  1  6  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  1  0  0  0
 14 21  1  1  0  0  0
 15 22  1  6  0  0  0
 16 23  1  1  0  0  0
 17 24  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4832

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=VOXZDWNPVJITMN-SFFUCWETSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.0083839451576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
272.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol 17 α

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4832

> <NAME>
17a-Estradiol

> <CAS>
57-91-0

> <SYNONYMS>
1,3,5-Estratriene-3,17a-diol; 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol; 17-Epiestradiol; 17a-Oestradiol; 3,17-Dihydroxyestratriene; 3,17a-Dihydroxyestra-1,3,5(10)-triene; 3,17a-Dihydroxyoestra-1,3,5(10)-triene; a-Estradiol; Alfatradiol; alpha-Estradiol; Epiestradiol; Epiestrol; Estra-1,3,5(10)-triene-3,17a-diol; Oestra-1,3,5(10)-triene-3,17a-diol

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

 12 11  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4838

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CO)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

> <INCHI_KEY>
InChIKey=GLZPCOQZEFWAFX-JXMROGBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.409008148123466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
154.135765198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5023832959999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
154.2493

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330024218725743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067293595

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.182100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geraniol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4838

> <NAME>
beta-Geraniol

> <CAS>
106-24-1

> <SYNONYMS>
(2E)-3,7-Dimethyl-2,6-octadien-1-ol; (2E)-3,7-Dimethylocta-2,6-dien-1-ol; (E)-3,7-Dimethyl-2,6-octadien-1-ol; (E)-Geraniol; (E)-Nerol; 2-trans-3,7-Dimethyl-2,6-octadien-1-ol; 2-trans-3,7-Dimethyl-2,6-octadiene-1-ol; 2E-Geraniol; 3,7-Dimethyl-(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-(E)-2,6-Octadien-1-ol; 3,7-Dimethyl-trans-2,6-Octadien-1-ol; b-Geraniol; FEMA 2507; Geraniol; Geranyl alcohol; Lemonol; trans-2,6-Dimethyl-2,6-octadien-8-ol; trans-3,7-Dimethy- octa-2,6-dien-1-ol; trans-3,7-Dimethyl-2,6-octadien-1-ol; trans-Geraniol; β-Geraniol

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401182D          

 36 35  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 30  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4840

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
InChIKey=CCXUFFTYEJRDBY-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22533123011215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
510.464810472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H62O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <ALOGPS_LOGP>
10.08

> <JCHEM_LOGP>
11.716297753666666

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MASS>
510.8323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741181656119988

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
152.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4840

> <NAME>
Propylene glycol mono- and diesters of fats and fatty acids

> <CAS>
107-98-2

> <SYNONYMS>
1,2-Propylene glycol, fatty acid esters; Fatty acids, propylene glycol mono- and diesters; Propane-1,2-diol, fatty acid esters; Propylene glycol mono- and diesters OF fats and fatty acids; Propylene glycol, fatty acid esters; Propylene glycol, fatty acid mono- and diesters

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401182D          

 22 21  0  0  0  0            999 V2000
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4842

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)CCCCCCCCC(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

> <INCHI_KEY>
InChIKey=PYGXAGIECVVIOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41350432293214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.245709576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-dibutyl decanedioate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.208515163999998

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
314.4602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731697560727812

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
88.42839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl sebacate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4842

> <NAME>
Dibutyl decanedioate

> <CAS>
109-43-3

> <SYNONYMS>
Bis(N-butyl) sebacate; Bis(N-butyl)sebacate; Butyl sebacate; DBS; Decanedioic acid, 1,10-dibutyl ester; Decanedioic acid, dibutyl ester; Di(N-butyl) sebacate; Di-N-butyl sebacate; Di-N-butyl-sebacate; Di-N-butylsebacate; Dibutyl 1,8-octanedicarboxylate; Dibutyl decanedioic acid; Dibutyl sebacate; Dibutyl sebacate (NF); Dibutyl sebacinate; Dibutylester kyseliny sebakove; FEMA 2373; Kodaflex DBS; Monoplex DBS; N-Butyl sebacate; Plasthall DBS; Polycizer DBS; Reomol DBS; Sebacic acid dibutyl ester; Sebacic acid, dibutyl ester; Staflex DBS; Uniflex DBS

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 35 38  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 11 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23  3  1  0  0  0  0
 24  6  1  0  0  0  0
 25 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 22  2  0  0  0  0
 34 22  1  0  0  0  0
 35  7  1  0  0  0  0
 35 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4852

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C2C(=O)C3=C(C(O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)

> <INCHI_KEY>
InChIKey=DGQLVPJVXFOQEV-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32530744398589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
492.090390726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.0681281803333333

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
492.3864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.184700054407852

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.216341178570612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447309069604774

> <JCHEM_POLAR_SURFACE_AREA>
242.50999999999996

> <JCHEM_REFRACTIVITY>
114.49029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carmine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4852

> <NAME>
Carmine red

> <CAS>
1260-17-9

> <SYNONYMS>
7-Glucopyranosyl-3,4,5,8-tetrahydroxy-1-methylanthraquinone-2-carboxylic acid; C. I. 75470; Carminic acid; CI Natural Red 4; Coccus cacti extract; Cochineal; Cochineal extract; E120; FEMA 2330; Natural red 4; San-Ei Gen San Red 1; Sanred 1; Sun Red 1; Sun Red No. 1

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 34 33  0  0  0  0            999 V2000
    2.2221    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    0.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.2697    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.9048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7475    2.5190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7079    3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -3.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -3.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.2641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -3.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5894    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018   -5.5894    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 12  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  CHG  6  21  -1  23  -1  24  -1  32   1  33   1  34   1
M  END
> <DATABASE_ID>
T3D4858

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC=C(C=C1)N1N=C(C([O-])=O)C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;

> <INCHI_KEY>
InChIKey=YXHBBEQKMVAJOH-GLCFPVLVSA-K

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01050793394672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
533.950403311

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9N4Na3O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 5-oxido-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-1.7568945583842632

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
534.363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7878845181858205

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8776412865694043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.983115890403664

> <JCHEM_POLAR_SURFACE_AREA>
217.29999999999995

> <JCHEM_REFRACTIVITY>
128.3678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium 5-oxido-4-[(E)-2-(4-sulfonatophenyl)diazen-1-yl]-1-(4-sulfophenyl)pyrazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4858

> <NAME>
Acid yellow 23

> <CAS>
1934-21-0

> <SYNONYMS>
1310 Yellow; 1409 Yellow; C.I. acid yellow 23; C.I. Food Yellow 4; Dye yellow lake; FD and C Yellow No. 5; Food Yellow No. 4; Hexacol tartrazine; Hidazid tartrazine; Hydrazine yellow; Lake yellow; Tartar yellow FS; Tartraphenine; Tartrazine; Tartrazine lake; Tartrazine Yellow 5; Tartrazol yellow; Yellow Lake 69; Yellow No. 5

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401192D          

 12 11  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4866

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(C=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

> <INCHI_KEY>
InChIKey=WTEVQBCEXWBHNA-JXMROGBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.595636664441322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dienal

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.664041581666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
152.2334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056096067340819

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.124100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-citral

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4866

> <NAME>
cis-Citral

> <CAS>
5392-40-5

> <SYNONYMS>
citral B; FEMA 2303; Lemonal; Neral

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 12 11  0  0  0  0            999 V2000
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4869

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)CCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.41937674180651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
174.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethyl hexanedioate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.7824424746666662

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
174.1944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7229527810803935

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
42.27720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl adipate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4869

> <NAME>
Dimethyl adipate

> <CAS>
627-93-0

> <SYNONYMS>
1,6-Dimethyl hexanedioate; 1,6-Dimethylhexanedioate; Dimethyl hexanedioate

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4870

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <INCHI_KEY>
InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
11.3343904426091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.904212397

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2HCl3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloroacetic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.5290427110000002

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
163.387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.715602762278631

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
28.1583

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroacetic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4870

> <NAME>
Trichloroacetic acid

> <CAS>
76-03-9

> <SYNONYMS>
2,2,2-Trichloro-Acetic acid; Acetic acid, trichloro- (solid); Aceto-Caustin; Acide trichloracetique; Acido tricloroacetico; Amchem Grass Killer; CCl3COOH; Konesta; Kyselina trichloroctova; TCA; TKhU; TKhUK; Trichloorazijnzuur; Trichloracetic acid; Trichloressigsaeure; Trichloressigsaure; Trichloro-Acetic acid; Trichloroacetate; Trichloroacetic acid solid (DOT); Trichloroacetic acid solution (DOT); Trichloroethanoic acid

> <TYPES>
Organic Compound; Organochloride; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401202D          

 28 27  0  0  0  0            999 V2000
    9.8112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4871

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

> <INCHI_KEY>
InChIKey=QZCLKYGREBVARF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13041152510567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
402.225368064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5278171703333325

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
402.4792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.571785034638307

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18412488026688

> <JCHEM_PKA_STRONGEST_BASIC>
-6.528312743713625

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
100.70349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl tributyl citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4871

> <NAME>
Acetyl tributyl citrate

> <CAS>
77-90-7

> <SYNONYMS>
1,2,3-Propanetricarboxylic acid, 2-acetoxy-, tributyl ester; 2-Acetoxy-1,2, 3-propanetricarboxylic acid tributyl ester; 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester; 2-Acetyltributylcitrate; Acetyl butyl citrate; Acetyl tri-N-butyl citrate; Acetyl tributyl citric acid; Acetylcitric acid, tributyl ester; Acetyltributyl citrate; ATBC; Blo-trol; Citric acid, tributyl ester, acetate; Citric acid, tributyl ester, acetate (8CI); Citroflex a; Citroflex A 4; Estaflex; FEMA 3080; O-Acetylcitric acid tributyl ester; Pfizer citroflex A-4; Tributyl 2-(acetyloxy)-1,2, 3-propanetricarboxylic acid; Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate; Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid; Tributyl 2-acetoxy-1,2, 3-propanetricarboxylate; Tributyl 2-acetoxy-1,2,3-propanetricarboxylate; Tributyl 2-acetoxypropane-1,2,3-tricarboxylate; Tributyl 2-acetylcitrate; Tributyl acetyl citrate; Tributyl acetylcitrate; Tributyl acetylicitrate; Tributyl citrate acetate; Tributyl O-acetylcitrate; Uniplex 84

> <TYPES>
Organic Compound; Plasticizer; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401202D          

 13 13  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4876

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(OC)C=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

> <INCHI_KEY>
InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.893098249197607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethoxy-4-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.756474017666666

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
178.2277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592444080294458

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.2717

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl eugenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4876

> <NAME>
Methyleugenol

> <CAS>
93-15-2

> <SYNONYMS>
1, 2-Dimethoxy-4-(2-propenyl)benzene; 1,2-Dimethoxy-4-(2-propenyl)benzene; 1-(3, 4-Dimethoxyphenyl)-2-propene; 4-Allyl-1, 2-dimethoxybenzene; 4-Allyl-1,2-dimethoxy-Benzene; 4-Allyl-1,2-dimethyoxybenzene; 4-Allylveratrole; Allyl-1,2-dimethoxybenzene; Benzene, 4-(2-propenyl)-1,2-dimethoxy; Eugenol methyl; FEMA 2475

> <TYPES>
Organic Compound; Ether; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401202D          

 14 14  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4880

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

> <INCHI_KEY>
InChIKey=BJIOGJUNALELMI-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25234085147217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.013922795139589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8937792336789006

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.86190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoeugenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4880

> <NAME>
Isoeugenol

> <CAS>
97-54-1

> <SYNONYMS>
(E)-2-methoxy-4- (1-propenyl)-Phenol; (E)-2-methoxy-4-(1-propenyl)-Phenol; (E)-2-Methoxy-4-(prop-1-enyl)phenol; (E)-2-methoxy-4-propenyl-Phenol; (e)-isoeugenol; 1-(3-Methoxy-4-hydroxyphenyl)-1-propane; 1-Hydroxy-2-methoxy-4-propen-1-ylbenzene; 2-Methoxy-4-(1-propenyl)-Phenol; 2-Methoxy-4-(1-propenyl)phenol; 2-Methoxy-4-propenyl-Phenol; 2-Methoxy-4-propenylphenol; 2-Methoxy-4-[(1E)-1-propenyl]phenol; 2-Methoxy-4-[(1E)-prop-1-en-1-yl]phenol; 3-Methoxy-4-hydroxy-1-propen-1-ylbenzene; 3-Methoxy-4-hydroxypropenylbenzene; 4-Hydroxy-3-methoxy-1-propen-1-ylbenzene; 4-Hydroxy-3-methoxy-1-propenylbenzene; 4-Hydroxy-3-methoxypropenylbenzene; Isoeugenol (I); Isoeugenol trans-form; Propenylgualacol; trans-2-Methoxy-4-propenylphenol; trans-4-Propenylgualacol; Trans-isoeugenol; Trans-p-propenylquaiacol

> <TYPES>
Organic Compound; Solvent; Ether; Food Toxin; Plant Toxin; Plastic; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0421

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H

> <INCHI_KEY>
InChIKey=IHIDFKLAWYPTKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.324956609112878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-2-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4',6-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0421

> <NAME>
2,4',6-Trichlorobiphenyl

> <CAS>
38444-77-8

> <SYNONYMS>
2,4',6-PCB; 2,4',6-Trichloro-1,1'-biphenyl; PCB 32

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

$$$$

  Mrv0541 09111401212D          

 18 19  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4895

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

> <INCHI_KEY>
InChIKey=IKTHMQYJOWTSJO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.976725926665587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
244.18271539

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.670701362666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
244.3719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.178306841625492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.40274405485431

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.03159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4895

> <NAME>
4-Acetyl-6-tert-butyl-1,1-dimethylindane

> <CAS>
13171-00-1

> <SYNONYMS>
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9CI; 4-Acetyl-6-butyl-1,1-dimethylindane; 4-Acetyl-6-tert-butyl-1,1-dimethyl indan; 6-Tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone; 6-Tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone, 8CI; 6-Tert-Butyl-1,1-dimethylindan-4-yl methyl ketone; Celestolide; Chrysolide; Esperone; FEMA 3653; Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl); Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl; Musk celestolide

> <TYPES>
Organic Compound; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401212D          

 20 21  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4897

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(/[H])C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11-

> <INCHI_KEY>
InChIKey=NGHOLYJTSCBCGC-QXMHVHEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.727089174379035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
238.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2Z)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.239786766666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
238.2812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8193416254733625

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.4416

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (2Z)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4897

> <NAME>
Benzyl cinnamate

> <CAS>
103-41-3

> <SYNONYMS>
2-Propenoic acid, 3-phenyl-, phenylmethyl ester; 3-Phenyl-2-propenoic acid phenylmethyl ester; Benzyl (2E)-3-phenyl-2-propenoate; Benzyl 3-phenylpropenoate; Benzyl alcohol cinnamic ester; Benzyl alcohol, cinnamate; Benzyl cinnamic acid; Benzyl laquo gammaRaquo -phenylacrylate; Benzylcinnamate; Benzylester kyseliny skoricove; Cinnamein; Cinnamic acid, benzyl ester; FEMA 2142; Trans-cinnamic acid benzyl ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4899

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=FFWSICBKRCICMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.11659884624607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
114.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylhexan-2-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.982972081666667

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
114.1855

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.640413173614338

> <JCHEM_PKA_STRONGEST_BASIC>
-7.271085028734452

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.572300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-hexanone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4899

> <NAME>
5-Methyl-2-hexanone

> <CAS>
110-12-3

> <SYNONYMS>
(CH3)2CHCH2CH2COCH3; 2-hexanone-5-methyl; 2-Methyl-5-Hexanone; 5-Methylhexan-2-one; Isoamyl methyl ketone; Isobutylacetone; Isopentyl methyl ketone; Ketone, methyl isoamyl; Methyl isoamyl ketone; Methyl isopentyl ketone; MIAK

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401212D          

  8  8  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4907

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(=O)SS1

> <INCHI_IDENTIFIER>
InChI=1S/C3Cl2OS2/c4-1-2(5)7-8-3(1)6

> <INCHI_KEY>
InChIKey=QGSRKGWCQSATCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
14.337599012380856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.876761416

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3Cl2OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloro-3H-1,2-dithiol-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.960878205

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
187.068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.637410359282129

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.9074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloro-1,2-dithiol-3-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4907

> <NAME>
4,5-Dichloro-3H-1,3-dithiol-2-one

> <CAS>
1192-52-5

> <SYNONYMS>
4,5-Dichloro-1,2-dithia-4-cyclopenten-3-one; 4,5-Dichloro-1,2-dithiacyclopentenone; 4,5-Dichloro-1,2-dithiol-2-one; 4,5-Dichloro-1,2-dithiol-3-one; 4,5-Dichloro-3-oxo-1,2-dithiole; 4,5-Dichloro-3H-1,2-Dithiol-3-one; 4,5-Dichloro-3H-1,2-Dithiole-3-one; Dichloro-1,2-Dithiol-3-one; Dichlorodithiolone

> <TYPES>
Organic Compound; Organochloride; Food Toxin; Metabolite; Synthetic Compound; Food Additive

$$$$

  Mrv0541 09111401222D          

 18 17  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4919

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCCCC)=C(/[H])\C(\[H])=C(/[H])C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

> <INCHI_KEY>
InChIKey=OPCRGEVPIBLWAY-QNRZBPGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.263920253490785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
196.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2E,4Z)-deca-2,4-dienoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.961107964666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
196.286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805476530816901

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.205200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4Z)-2,4-decadienoate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4919

> <NAME>
Ethyl 2Z,4E-decadienoic acid

> <CAS>
3025-30-7

> <SYNONYMS>
Ethyl (2E,4E)-2,4-decadienoate; Ethyl (2E,4Z)-2,4-decadienoate; Ethyl (2E,4Z)-decadienoate; Ethyl (E)-2,(Z)-4-decadienoate; Ethyl (E,Z)-2,4-decadienoate; Ethyl (E,Z)-decadienoate; Ethyl 2,4 (E,Z)-decadienoate; Ethyl 2,4-decadienoate; Ethyl 2-trans-4-cis-decadienoate; Ethyl 2Z,4e-decadienoate; Ethyl 2Z,4e-decadienoic acid; Ethyl ester(2E,4Z)-2,4-Decadienoic acid; Ethyl ester(e,Z)-2,4-decadienoic acid; Ethyl trans-2,cis-4-decadienoate; Ethyl(e,z)-decadienoate; Ethyl-deca-(2E,4Z)-dienoate; FEMA 3148; Pear ester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 17 17  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4922

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

> <INCHI_KEY>
InChIKey=BVUXDWXKPROUDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.28282369232233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.198365454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.717783090000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
234.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565063141455704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.56283163764022

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
75.01289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butyl-4-ethylphenol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4922

> <NAME>
2,6-Di-tert-butyl-4-ethylphenol

> <CAS>
4130-42-1

> <SYNONYMS>
1-Hydroxy-4-ethyl-2, 6-di-tert-butylbenzene; 1-Hydroxy-4-ethyl-2,6-di-tert-butylbenzene; 2,6-Bis(1,1-dimethylethyl)-4-ethyl-Phenol; 2,6-Bis(1,1-dimethylethyl)-4-ethylphenol; 2,6-Bis(1,1-dimethylethyl)-4-ethylphenol, 9CI; 2,6-Di-t-Butyl-4-ethylphenol; 2,6-Di-tert-butyl-4-ethyl-Phenol; 4-Ethyl-2,6-di-tert-butylphenol; Ionol 2; Nocrac M 17; Nocrac M17; Phenol, 2,6-bis-(1.1-dimethylethyl)-4-ethyl; Phenol, 2,6-di-tert-butyl-4-ethyl- (8CI); Sandant 425; Yoshinox 250

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Synthetic Compound

$$$$

  Mrv0541 09111401222D          

 17 16  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4929

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(CCC(C)(O)C=C)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+

> <INCHI_KEY>
InChIKey=FQTLCLSUCSAZDY-SDNWHVSQNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.256623646601376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.198365454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.307206727666666

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
222.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635435302817

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.0092

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nerolidol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4929

> <NAME>
Nerolidol

> <CAS>
7212-44-4

> <SYNONYMS>
(+/-)-Nerolidol; 3,7,11-Trimethyl-1,6,10-Dodecatrien-3-ol; 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene; Humbertiol?; Melaleucol; Peruviol; Stirrup

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$

  Mrv0541 09111401232D          

 11 10  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4931

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)(O)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=DLHQZZUEERVIGQ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.713756941154088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
158.167065326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctan-3-ol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.201152460333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
158.2811

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.094182891020683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0080044034675524

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4665

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-octanol, 3,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4931

> <NAME>
3,7-Dimethyl-3-octanol

> <CAS>
78-69-3

> <SYNONYMS>
2,6-Dimethyl-6-octanol; FEMA 3060; Tetrahydrolinalool

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 09111401232D          

 11 11  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4936

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=N)NC1N=C(O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

> <INCHI_KEY>
InChIKey=POJWUDADGALRAB-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.071033515112507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
158.043990078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,5-dihydroxy-4H-imidazol-4-yl)carbamimidic acid

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.8903501127301159

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
158.1154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.27199870285513

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2322847247660826

> <JCHEM_PKA_STRONGEST_BASIC>
6.7940831011630145

> <JCHEM_POLAR_SURFACE_AREA>
121.29

> <JCHEM_REFRACTIVITY>
44.0025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allantoin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4936

> <NAME>
Allantoin

> <CAS>
97-59-6

> <SYNONYMS>
(S)-allantoin; 2,5-Dioxo-4-imidazolidinyl-urea; 4-Ureido-2,5-Imidazolidinedione; 5-Ureido-Hydantoin; 5-Ureidohydantoin; 5-Ureidohydrantoin; Alantan; Allantol; Alloxantin; AVC/Dienestrolcream; Cordianine; D00121; Fancol TOIN; Glyoxyldiureid; Glyoxyldiureide; Glyoxylic diureide; N-(2,5-Dioxo-4-imidazolidinyl)urea; Psoralon; Sebical; Septalan

> <TYPES>
Organic Compound; Amine; Amide; Food Toxin; Mammal Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Animal Toxin; Natural Compound

$$$$

  Mrv0541 09111401232D          

 16 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4940

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C(\[H])C(C)=O)C1C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

> <INCHI_KEY>
InChIKey=UZFLPKAIBPNNCA-BQYQJAHWNA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.300557585985025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
192.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.3192814949999994

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
192.2973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.830428760239922

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904326214789516

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
62.0887

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ionone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4940

> <NAME>
alpha-Ionone

> <CAS>
127-41-3

> <SYNONYMS>
(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-on; (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one; (E)-alpha-Ionone; a-Ionone; alpha-(E)-ionone; alpha-cyclocitrylideneacetone; alpha-Ionon; trans-alpha-Ionone; α-Ionone

> <TYPES>
Organic Compound; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0427

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7H

> <INCHI_KEY>
InChIKey=BSFZSQRJGZHMMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.697999927915752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trichloro-5-phenylbenzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-phenylbenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0427

> <NAME>
3,4,5-Tricholobiphenyl

> <CAS>
53555-66-1

> <SYNONYMS>
3,4,5-PCB; 3,4,5-Trichloro-1,1'-biphenyl; 3,4,5-Trichlorobiphenyl; PCB 37

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

$$$$

  Mrv0541 09231415512D          

 20 19  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4954

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(Cl)CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl

> <INCHI_IDENTIFIER>
InChI=1/C13H21Cl7/c1-3-8(15)4-5-9(16)13(20)11(18)6-10(17)12(19)7(2)14/h7-13H,3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=HVAZUEGTYITCDZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
39.693369325655375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
421.946294621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,6,7,8,11-heptachlorotridecane

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
7.1147437946666665

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MASS>
425.477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
93.46010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,6,7,8,11-heptachlorotridecane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4954

> <NAME>
2,3,4,6,7,8,11-Heptachlorotridecane

> <TYPES>
Organic Compound; Organochloride; Coolant; Plastic; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204242D          

 15 16  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0428

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7H

> <INCHI_KEY>
InChIKey=SYSBNFJJSJLZMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.981639981362918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-5-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-5-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0428

> <NAME>
3,4',5-Trichlorobiphenyl

> <CAS>
38444-88-1

> <SYNONYMS>
3,4',5-PCB; 3,4',5-Trichloro-1,1'-biphenyl; PCB 38

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

$$$$

  Mrv0541 10021414582D          

 32 32  0  0  1  0            999 V2000
    5.0012   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7196   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0051   13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7183   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7196   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  6  0  0  0
 23 30  1  6  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4962

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCCCCCCCC\C=C\C(O)C(N)COC1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21+,22-,23-,24?/m1/s1

> <INCHI_KEY>
InChIKey=HHJTWTPUPVQKNA-LUIGAKQRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.22753435018922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
461.335252863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H47NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.795744402999998

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
461.6325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.16092564682734

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20649866259466

> <JCHEM_PKA_STRONGEST_BASIC>
9.12180575925232

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
124.30529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,6R)-2-{[(4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4962

> <NAME>
Galactosylsphingosine

> <CAS>
2238-90-6

> <SYNONYMS>
(E)-DL-erythro-b-D-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside; (E)-DL-erythro-beta-delta-2-amino-3-hydroxy-4-octadecenyl Galactopyranoside; 2-Amino-3-hydroxy-4-octadecenyl Galactopyranoside; Erythro-Psychosine; Psychosine; Sphingosine galactoside; [R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-D-Galactopyranoside; [R-[R*,S*-(E)]]-2-amino-3-hydroxy-4-octadecenyl b-delta-Galactopyranoside

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 10021415002D          

  6  5  0  0  0  0            999 V2000
    1.2376   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4964

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)C=O

> <INCHI_IDENTIFIER>
InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2

> <INCHI_KEY>
InChIKey=MNQZXJOMYWMBOU-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.059497774531792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropanal

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.677355737

> <ALOGPS_LOGS>
0.96

> <JCHEM_MASS>
90.0779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.447408077311373

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.840102643512083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001809498899698

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.458099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-glyceraldehyde

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4964

> <NAME>
Glyceraldehyde

> <CAS>
56-82-6

> <SYNONYMS>
(+/-)-2,3-dihydroxy-Propanal; (+/-)-Glyceraldehyde; 2,3-Dihydroxypropanal; 2,3-Dihydroxypropionaldehyde; alpha,beta-Dihydroxypropionaldehyde; D-(+)-Glyceraldehyde; D-2,3-Dihydroxypropanal; D-2,3-Dihydroxypropionaldehyde; D-Aldotriose; D-Glyceraldehyde; D-Glycerose; delta-(+)-Glyceraldehyde; delta-2,3-Dihydroxypropanal; delta-2,3-Dihydroxypropionaldehyde; delta-Aldotriose; delta-Glyceraldehyde; delta-Glycerose; Dihydroxypropionaldehyde; DL-Glyceraldehyde; Glyceric aldehyde; Glycerinaldehyde; Glycerinformal; Glycerose

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241204152D          

 18 21  0  0  0  0            999 V2000
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0039

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C=C3C(C=CC4=CC=CC=C34)=CC2=C1

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

> <INCHI_KEY>
InChIKey=DXBHBZVCASKNBY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.65263645374035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
228.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetraphene

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
4.941676085999999

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MASS>
228.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.4086

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benz[a]anthracene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0039

> <NAME>
Benzo[a]anthracene

> <CAS>
56-55-3

> <SYNONYMS>
1, 2-Benzanthracene; 1, 2-Benzoanthracene; 1,2-Benz(a)anthracene; 1,2-Benzanthracene; 1,2-Benzanthrazen; 1,2-Benzanthrene; 1,2-Benzoanthracene; 2,3-Benzophenanthrene; 2,3-Benzphenanthrene; Benz(a)anthracene; Benzanthracene; Benzanthrene; Benzo(a)anthracene; Benzo(b)phenanthrene; Benzoanthracene; Benzo[a]phenanthrene; Benzo[b]phenanthrene; Benz[a]anthracene; Naphthanthracene; Tetraphene

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

$$$$

  Mrv0541 10151420132D          

 29 31  0  0  0  0            999 V2000
    3.4618    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -3.4618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4976

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)CCOC1=CC=C(C=C1)C(=C(\Cl)C1=CC=CC=C1)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

> <INCHI_KEY>
InChIKey=GKIRPKYJQBWNGO-OCEACIFDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.62650232736846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.18594223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28ClNO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
6.474937693999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
405.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.306697064734209

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
133.7612

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomifene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4976

> <NAME>
Clomifene

> <CAS>
911-45-5

> <SYNONYMS>
Androxal; Chlomaphene; Chloramifene; Chloramiphene; Cisclomiphene; Clomid; Clomifene citrate; Clomifeno; Clomifenum; Clomifert; Clomiphene; Clomiphene Citrate; Clomiphene citrate (Z,E); Clostilbegyt; Omifin; Racemic clomiphene citrate; Serophene; Zuclomiphene citrate

> <TYPES>
Drug; Metabolite; Fertility Agent, Female; Synthetic Compound; Estrogen Antagonist; Selective Estrogen Receptor Modulator

$$$$

  Mrv0541 10151420132D          

 41 44  0  0  0  0            999 V2000
   -2.6663   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2773   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    3.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    3.5361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159   -0.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    0.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.5075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -0.7300    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9653    1.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 21  1  0  0  0  0
 31 30  2  0  0  0  0
 32 23  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  4  0  0  0
 35 33  2  0  0  0  0
 36 18  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 33  1  0  0  0  0
M  CHG  1  40  -1
M  END
> <DATABASE_ID>
T3D4980

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C1=C(C(O)=NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1

> <INCHI_KEY>
InChIKey=XUKUURHRXDUEBC-UHFFFAOYNA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.86763689124422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
557.245723993

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C33H34FN2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
6.114603437333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
557.6324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.268743867500592

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.298845300054946

> <JCHEM_PKA_STRONGEST_BASIC>
0.7555185068077277

> <JCHEM_POLAR_SURFACE_AREA>
118.11

> <JCHEM_REFRACTIVITY>
169.7906

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenyl-C-hydroxycarbonimidoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4980

> <NAME>
Atorvastatin

> <CAS>
134523-00-5

> <SYNONYMS>
Atogal; Atorvastatin acid; Atorvastatin calcium; Cardyl; Faboxim; Hipolixan; Lipitor; Lipotropic; Lipovastatinklonal; Liprimar; Lowden; Normalip; Sincol; Sortis; Torvacard; Torvast; Totalip; Tulip; Vastina; Xanator; Xarator; Zurinel

> <TYPES>
Drug; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Synthetic Compound

$$$$

  Mrv0541 10151420132D          

 33 36  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 21  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 20  1  0  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
 33 25  2  0  0  0  0
 33 26  1  0  0  0  0
M  CHG  1  33   1
M  END
> <DATABASE_ID>
T3D4988

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(C3=CC=CC=C3C(O)=O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

> <INCHI_KEY>
InChIKey=CVAVMIODJQHEEH-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68208299758181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
443.232919288

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C28H31N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
6.816704607595419

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
443.5568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6010705409110324

> <JCHEM_PKA_STRONGEST_BASIC>
2.043212423088711

> <JCHEM_POLAR_SURFACE_AREA>
56.92

> <JCHEM_REFRACTIVITY>
136.858

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-carboxyphenyl)-3,6-bis(diethylamino)-10λ⁴-xanthen-10-ylium

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4988

> <NAME>
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+)

> <CAS>
14899-08-2

> <SYNONYMS>
81-88-9 (CHLORIDE); 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)-Xanthylium; 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium; 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+), 9CI; Basazol Red 71P; Basic rose red; Basic Violet 10; C.I. 45170; C.I. Basic Violet 10; C.I. Food Red 15; C.I. Solvent Red 49; Calcozine red BX; Calcozine rhodamine BXP; Cerise Toner X 1127; D And C Red 19; Eriosin rhodamine b; Food Red 15; N-[9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium(1+), 9CI; Pilot 578; Rhodamine; Rhodamine 610; Rhodamine B; Rhodamine b cation; Rhodamine b monocation; Rhodamine B(1+); Rhodamine lake red b; Tetraethylrhodamine

> <TYPES>
Food Toxin; Metabolite; Dye; Synthetic Compound; Food Additive

$$$$

  Mrv0541 10151420142D          

 20 19  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4990

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3

> <INCHI_KEY>
InChIKey=OMVSWZDEEGIJJI-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89334000899473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
286.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.496321118000001

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
286.407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.770491926998498

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.29849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4990

> <NAME>
2,2,4-Trimethyl-1,3-pentadienol diisobutyrate

> <CAS>
6846-50-0

> <TYPES>
Metabolite; Animal Toxin; Natural Compound

$$$$

  Mrv0541 02241205582D          

 16 17  0  0  0  0            999 V2000
   -0.7071    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    4.7438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0431

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6H

> <INCHI_KEY>
InChIKey=ALFHIHDQSYXSGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.52374307833275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3,4'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0431

> <NAME>
2,2',3,4'-Tetrachlorobiphenyl

> <CAS>
36559-22-5

> <SYNONYMS>
2,2',3',4-Tetrachloro-1,1'-biphenyl; 2,2',3,4'-PCB; 2,2',3,4'-Tetrachloro-1,1'-biphenyl; PCB 42

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

$$$$

  Mrv0541 02241205582D          

 16 17  0  0  0  0            999 V2000
   -1.0607    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.9724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.6776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0434

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-4-2-1-3-7(8)11-9(14)5-6-10(15)12(11)16/h1-6H

> <INCHI_KEY>
InChIKey=VHGHHZZTMJLTJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.059860854073822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0434

> <NAME>
2,2',3,6-Tetrachlorobiphenyl

> <CAS>
70362-45-7

> <SYNONYMS>
1-Methyl-1-(3,5-dimethylcyclohexyl)oxy-1-silacyclopentane; 1-[(3,5-Dimethylcyclohexyl)oxy]-1-methylsilolane; 2,2',3,6-PCB; 2,2',3,6-Tetrachloro-1,1'-biphenyl; 2,2',3,6-Tetrahloro-1,1'-biphenyl; PCB 45

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

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0443

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H

> <INCHI_KEY>
InChIKey=PXAGFNRKXSYIHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.7694928087356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-2-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',6,6'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0443

> <NAME>
2,2',6,6'-Tetrachlorobiphenyl

> <CAS>
15968-05-5

> <SYNONYMS>
2,2',6,6'-PCB; 2,2',6,6'-Tetrachloro-1,1'-biphenyl; 2,6,2',6'-Tetrachlorobiphenyl; 6'-Tetrachloro-biphenyl; 6'-Tetrachloro-biphenyl(26tcb); PCB 54

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

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0444

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)9-4-5-10(14)12(16)11(9)15/h1-6H

> <INCHI_KEY>
InChIKey=ZKGSEEWIVLAUNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.694711396339557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0444

> <NAME>
2,3,3',4-Tetrachlorobiphenyl

> <CAS>
74338-24-2

> <SYNONYMS>
2,3,3',4-PCB; 2,3,3',4-Tetrachloro-1,1'-biphenyl; PCB 55

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

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0448

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

> <INCHI_KEY>
InChIKey=WZNAMGYIQPAXDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.459732229616726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0448

> <NAME>
2,3,3',6-Tetrachlorobiphenyl

> <CAS>
74472-33-6

> <SYNONYMS>
2,3,3',6-PCB; 2,3,3',6-tetrachcloro-1,1'-biphenyl; PCB 59

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

$$$$

  Mrv0541 02241204242D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0449

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H

> <INCHI_KEY>
InChIKey=XLDBTRJKXLKYTC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.856221379826167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,4'-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0449

> <NAME>
2,3,4,4'-Tetrachlorobiphenyl

> <CAS>
33025-41-1

> <SYNONYMS>
2,3,4,4'-PCB; 2,3,4,4'-Tetrachloro-1,1'-biphenyl; PCB 60

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

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0453

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

> <INCHI_KEY>
InChIKey=FXRXQYZZALWWGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.602183609300276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4',6-tetrachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0453

> <NAME>
2,3,4',6-Tetrachlorobiphenyl

> <CAS>
52663-58-8

> <SYNONYMS>
2,3,4',6-PCB; 2,3,4',6-Tetrachloro-1,1'-biphenyl; PCB 64

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

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0460

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-5-4-7(6-11(8)16)12-9(14)2-1-3-10(12)15/h1-6H

> <INCHI_KEY>
InChIKey=WYVBETQIUHPLFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.462624309758887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloro-4-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-4-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0460

> <NAME>
2,3',4',6-Tetrachlorobiphenyl

> <CAS>
41464-46-4

> <SYNONYMS>
2',3,4,6'-Tetrachloro-1,1'-biphenyl; 2,3',4',6-PCB; 2,3',4',6-Tetrachloro-1,1'-biphenyl; 2,6,3',4'-Tetrachlorobiphenyl; PCB 71

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

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0461

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-1-2-12(16)11(6-8)7-3-9(14)5-10(15)4-7/h1-6H

> <INCHI_KEY>
InChIKey=WBTMFEPLVQOWFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86714216711097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dichloro-2-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0461

> <NAME>
2,3',5,5'-Tetrachlorobiphenyl

> <CAS>
41464-42-0

> <SYNONYMS>
2,3',5,5'-PCB; 2,3',5,5'-Tetrachloro-1,1'-biphenyl; PCB 72

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

$$$$

  Mrv0541 02241204252D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0462

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)12-10(15)2-1-3-11(12)16/h1-6H

> <INCHI_KEY>
InChIKey=HDULUCZRGGWTMZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.491019243420972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
289.92236102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichloro-5-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MASS>
291.988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dichloro-5-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0462

> <NAME>
2,3',5',6-Tetrachlorobiphenyl

> <CAS>
74338-23-1

> <SYNONYMS>
2,3',5',6-PCB; 2,3',5',6-Tetrachloro-1,1'-biphenyl; PCB 73

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

$$$$

  Mrv0541 02241204252D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0472

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

> <INCHI_KEY>
InChIKey=SUBRHHYLRGOTHL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.655072815101864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0472

> <NAME>
2,2',3,3',5-Pentachlorobiphenyl

> <CAS>
60145-20-2

> <SYNONYMS>
2,2',3,3',5-PCB; 2,2',3,3',5-Pentachloro-1,1'-biphenyl; PCB 83

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0485

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=QQFGAXUIQVKBKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.992178261626254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.21820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0485

> <NAME>
2,2',3,6,6'-Pentachlorobiphenyl

> <CAS>
73575-54-9

> <SYNONYMS>
2,2',3,6,6'-PCB; 2,2',3,6,6'-Pentachloro-1,1'-biphenyl; PCB 96

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0486

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H

> <INCHI_KEY>
InChIKey=JTUSORDQZVOEAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.718499758942613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0486

> <NAME>
2,2',3,4',5'-Pentachlorobiphenyl

> <CAS>
41464-51-1

> <SYNONYMS>
2,2',3',4,5-Pentachloro-1,1'-biphenyl; 2,2',3',4,5-Pentachlorobiphenyl; 2,2',3',4,5-Pentachlorodiphenyl; 2,2',3,4',5'-PCB; 2,2',3,4',5'-Pentachloro-1,1'-biphenyl; 2,4,5,2',3'-Pentachloro-1,1'-biphenyl; 2,4,5,2',3'-Pentachlorobiphenyl; PCB 97

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0488

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=LMQJBFRGXHMNOX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.960434881650674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0488

> <NAME>
2,2',4,4',5-Pentachlorobiphenyl

> <CAS>
38380-01-7

> <SYNONYMS>
2,2',4,4',5-PCB; 2,2',4,4',5-Pentachloro-1,1'-biphenyl; 2,2',4,4'5-Pentachlorobiphenyl; PCB 99

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0496

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

> <INCHI_KEY>
InChIKey=PVYBHVJTMRRXLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.079218569260554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0496

> <NAME>
2,3,3',4',5-Pentachlorobiphenyl

> <CAS>
70424-68-9

> <SYNONYMS>
2,3,3',4',5-PCB; 2,3,3',4',5-Pentachloro-1,1'-biphenyl; PCB 107

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0499

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

> <INCHI_KEY>
InChIKey=ARXHIJMGSIYYRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.76151586061013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-06 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0499

> <NAME>
2,3,3',4',6-Pentachlorobiphenyl

> <CAS>
38380-03-9

> <SYNONYMS>
2,3,3',4',6-PCB; 2,3,3',4',6-Pentachloro-1,1'-biphenyl; PCB 110

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0501

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=NTKSJAPQYKCFPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.745197936856755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(3-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0501

> <NAME>
2,3,3',5,6-Pentachlorobiphenyl

> <CAS>
74472-36-9

> <SYNONYMS>
2,3,3',5,6-PCB; 2,3,3',5,6-Pentachloro-1,1'-biphenyl; PCB 112

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

$$$$

  Mrv0541 02241204152D          

 18 21  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0046

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H

> <INCHI_KEY>
InChIKey=ZXFXBSWRVIQKOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54452265517685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
385.816008731

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H5Cl7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.0²,⁷.0³,⁵]undec-9-ene

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.043759226666666

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
389.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.216127986930081

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
75.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptachlor epoxide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0046

> <NAME>
Heptachlor epoxide

> <CAS>
1024-57-3

> <SYNONYMS>
b-heptachlorepoxide; Epoxyheptachlor; Heptachlore epoxide

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0503

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

> <INCHI_KEY>
InChIKey=SXZSFWHOSHAKMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.11330272506507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,4',5-pentachlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0503

> <NAME>
2,3,4,4',5-Pentachlorobiphenyl

> <CAS>
74472-37-0

> <SYNONYMS>
2,3,4,4',5-PCB; 2,3,4,4',5-Pentachloro-1,1'-biphenyl; PCB 114

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

$$$$

  Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0506

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

> <INCHI_KEY>
InChIKey=ZDDZPDTVCZLFFC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.88958405173929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(4-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(4-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0506

> <NAME>
2,3,4',5,6-Pentachlorobiphenyl

> <CAS>
68194-11-6

> <SYNONYMS>
2,3,4',5,6-PCB; 2,3,4',5,6-Pentachloro-1,1'-biphenyl; PCB 117

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

$$$$

  Mrv0541 02241204272D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0510

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H

> <INCHI_KEY>
InChIKey=XBVSGJGMWSKAKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.967012859062155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
323.883388695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H5Cl5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(3,5-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MASS>
326.433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.97e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(3,5-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0510

> <NAME>
2,3',4,5',6-Pentachlorobiphenyl

> <CAS>
56558-18-0

> <SYNONYMS>
2,3',4,5',6-PCB; 2,3',4,5',6-Pentachloro-1,1'-biphenyl; 2,4,6,3',5'-Pentachloro-1,1'-biphenyl; 2,4,6,3',5'-Pentachlorobiphenyl; PCB 121

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

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0524

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1)C1=C(Cl)C=CC(Cl)=C1Cl

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

> <INCHI_KEY>
InChIKey=UUTNFLRSJBQQJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.60577078658783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0524

> <NAME>
2,2',3,3',5,6'-Hexachlorobiphenyl

> <CAS>
52744-13-5

> <SYNONYMS>
2,2',3,3',5,6'-Hexachloro-1,1'-biphenyl; 2,2',3,3',5,6'-PCB; PCB 135

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

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0528

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

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

> <INCHI_KEY>
InChIKey=SPOPSCCFZQFGDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80504747095387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.22

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0528

> <NAME>
2,2',3,4,4',6-Hexachlorobiphenyl

> <CAS>
56030-56-9

> <SYNONYMS>
2,2',3,4,4',6-Hexachloro-1,1'-biphenyl; 2,2',3,4,4',6-PCB; PCB 139

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

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0531

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

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

> <INCHI_KEY>
InChIKey=RUEIBQJFGMERJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.482587658390777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0531

> <NAME>
2,2',3,4,5,6-Hexachlorobiphenyl

> <CAS>
41411-61-4

> <SYNONYMS>
2,2',3,4,5,6-Hexachloro-1,1'-biphenyl; 2,2',3,4,5,6-PCB; Hexachloro-1,1'-biphenyl; Hexachlorobiphenyl; PCB 142

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

$$$$

  Mrv0541 02241204272D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0532

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C=CC=C1Cl

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

> <INCHI_KEY>
InChIKey=UQPQKLGBEKEZBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.494276596928167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,6-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.35

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,6-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0532

> <NAME>
2,2',3,4,5,6'-Hexachlorobiphenyl

> <CAS>
68194-15-0

> <SYNONYMS>
2,2',3,4,5,6'-Hexachloro-1,1'-biphenyl; 2,2',3,4,5,6'-PCB; PCB 143

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

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0543

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C=C1Cl

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

> <INCHI_KEY>
InChIKey=QXZHEJWDLVUFFB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.944077394564793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0543

> <NAME>
2,2',4,4',5,6'-Hexachlorobiphenyl

> <CAS>
60145-22-4

> <SYNONYMS>
2,2',4,4',5,6'-Hexachloro-1,1'-biphenyl; 2,2',4,4',5,6'-hexachloro-1,1'Biphenyl; 2,2',4,4',5,6'-PCB; 2,4,5,2',4',6'-Hexachloro-1,1'-biphenyl; 2,4,5,2',4',6'-Hexachlorobiphenyl; PCB 154

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

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0544

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C=C1Cl

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

> <INCHI_KEY>
InChIKey=ICOAEPDGFWLUTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.650721520460728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trichloro-2-(2,4,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0544

> <NAME>
2,2',4,4',6,6'-Hexachlorobiphenyl

> <CAS>
33979-03-2

> <SYNONYMS>
2,2',4,4',6,6'-Hcb; 2,2',4,4',6,6'-Hexachloro-1,1'-biphenyl; 2,2',4,4',6,6'-Hexachlorodiphenyl; 2,2',4,4',6,6'-PCB; 2,4,6,2',4',6'-Hexachloro-1,1'-biphenyl; 2,4,6,2',4',6'-Hexachlorobiphenyl; PCB 155

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

$$$$

  Mrv0541 02241204282D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0547

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

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

> <INCHI_KEY>
InChIKey=ZQUPQXINXTWCQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.110326076813955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.25

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0547

> <NAME>
2,3,3',4,4',6-Hexachlorobiphenyl

> <CAS>
74472-42-7

> <SYNONYMS>
2,3,3',4,4',6-Hexachloro-1,1'-biphenyl; 2,3,3',4,4',6-PCB; PCB 158

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

$$$$

  Mrv0541 08251413482D          

 15 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0051

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H

> <INCHI_KEY>
InChIKey=RIBGNAJQTOXRDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.857199733831926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.961333345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7Cl3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dichloro-5-(3-chlorophenyl)benzene

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.432605207

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
257.543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.60860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3',5-trichlorobiphenyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0051

> <NAME>
Aroclor 1016

> <CAS>
12674-11-2

> <SYNONYMS>
3,3',5-trichloro-1,1'-Biphenyl; 3,3',5-Trichlorophnel; Arochlor 1016

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

$$$$

  Mrv0541 02241204142D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0558

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

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

> <INCHI_KEY>
InChIKey=ZHLICBPIXDOFFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.568836631782034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
357.84441637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H4Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.244739236

> <ALOGPS_LOGS>
-8.23

> <JCHEM_MASS>
360.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
80.02300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(3,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0558

> <NAME>
3,3',4,4',5,5'-Hexachlorobiphenyl

> <CAS>
32774-16-6

> <SYNONYMS>
3,3',4,4',5,5'-Hexachloro-1,1'-biphenyl; 3,3',4,4',5,5'-PCB; 3,4,5,3',4',5'-Hexa coplanar polychlorinated biphenyl; 3,4,5,3',4',5'-Hexachloro-1,1'-biphenyl; 3,4,5,3',4',5'-Hexachlorobiphenyl; PCB 169

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

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0573

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=OBIUJJSQKPGKME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75937759248474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,4,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,4,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0573

> <NAME>
2,2',3,4,4',6,6'-Heptachlorobiphenyl

> <CAS>
74472-48-3

> <SYNONYMS>
2,2',3,4,4',6,6'-Heptachloro-1,1'-biphenyl; 2,2',3,4,4',6,6'-PCB; PCB 184

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

$$$$

  Mrv0541 02241204292D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0576

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

> <INCHI_KEY>
InChIKey=UDMZPLROONOSEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97637567958297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
84.8278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,4,5-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0576

> <NAME>
2,2',3,4',5,5',6-Heptachlorobiphenyl

> <CAS>
52663-68-0

> <SYNONYMS>
2,2',3,4',5,5',6-Heptachloro-1,1'-biphenyl; 2,2',3,4',5,5',6-PCB; PCB 187

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

$$$$

  Mrv0541 10061412472D          

 19 20  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0582

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

> <INCHI_KEY>
InChIKey=SSTJUBQGYXNFFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22828487878765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
391.805444045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H3Cl7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(3,4,5-trichlorophenyl)benzene

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
7.848783912333333

> <ALOGPS_LOGS>
-8.77

> <JCHEM_MASS>
395.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.82779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aroclor 1260

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0582

> <NAME>
2,3,3',4',5,5',6-Heptachlorobiphenyl

> <CAS>
69782-91-8

> <SYNONYMS>
2,3,3',4',5,5',6-Heptachloro-1,1'-biphenyl; 2,3,3',4',5,5',6-PCB; 2,3,3',4,5,5',6-Heptachloro-1,1'-biphenyl; 2,3,3',4,5,5',6-Heptachlorobiphenyl; PCB 193

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

$$$$

  Mrv0541 02241204162D          

 20 22  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -2.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -3.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -2.4921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0055

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=AAPVQEMYVNZIOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.674962569260096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.811795612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6Cl6O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁶-thiatricyclo[7.2.1.0²,⁸]dodec-10-ene-5,5-dione

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.161313103

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
422.925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.419

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
endosulfan sulfate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0055

> <NAME>
Endosulfan sulfate

> <CAS>
1031-07-8

> <SYNONYMS>
Endosulfan sulfate solution; Endosulfan sulfic acid; Endosulfan sulphate; Endosulfan sulphic acid; Endosulphan sulphate; Thiodan sulfate

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

$$$$

  Mrv0541 02241204142D          

  3  2  0  0  0  0            999 V2000
    1.2376   -0.7146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0004

> <DATABASE_NAME>
t3db

> <SMILES>
ClC=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2

> <INCHI_KEY>
InChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.556427488615327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
61.992327803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3Cl

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroethene

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.4240064436666666

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
62.498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
14.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinyl chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0004

> <NAME>
Vinyl chloride

> <CAS>
75-01-4

> <SYNONYMS>
Chloroethene; Chloroethylene; Monochloroethene; Monochloroethylene; Monovinyl chloride; Refrigerant-1140; VC; VCM; Vinyl chloride monomer

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pollutant; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0588

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

> <INCHI_KEY>
InChIKey=HJBYDWKNARZTMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0639638594916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,5,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.05

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.6326

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(2,3,5,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0588

> <NAME>
2,2',3,3',4,5,5',6'-Octachlorobiphenyl

> <CAS>
52663-75-9

> <SYNONYMS>
2,2',3,3',4',5,5',6-Octachlorobiphenyl; 2,2',3,3',4,5,5',6'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,5,5',6'-PCB; PCB 199

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

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0589

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

> <INCHI_KEY>
InChIKey=HHXNVASVVVNNDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.65262035693173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,6-trichlorophenyl)benzene

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.06

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(2,3,6-trichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0589

> <NAME>
2,2',3,3',4,5,6,6'-Octachlorobiphenyl

> <CAS>
52663-73-7

> <SYNONYMS>
2,2',3,3',4,5,6,6'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,5,6,6'-PCB; PCB 200

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

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0590

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

> <INCHI_KEY>
InChIKey=LJQOBQLZTUSEJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.818252586193026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.06

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.6326

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0590

> <NAME>
2,2',3,3',4,5',6,6'-Octachlorobiphenyl

> <CAS>
40186-71-8

> <SYNONYMS>
2,2',3,3',4,5',6,6'-Octachloro-1,1'-biphenyl; 2,2',3,3',4,5',6,6'-PCB; PCB 201

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

$$$$

  Mrv0541 02241204292D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0591

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC(Cl)=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

> <INCHI_KEY>
InChIKey=JPOPEORRMSDUIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75498370139248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
425.76647172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H2Cl8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene

> <ALOGPS_LOGP>
8.07

> <JCHEM_LOGP>
8.452828588666666

> <ALOGPS_LOGS>
-9.01

> <JCHEM_MASS>
429.768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.6326

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0591

> <NAME>
2,2',3,3',5,5',6,6'-Octachlorobiphenyl

> <CAS>
2136-99-4

> <SYNONYMS>
2,2',3,3',5,5',6,6'-Octachloro-1,1'-biphenyl; 2,2',3,3',5,5',6,6'-PCB; 2,3,5,6,2',3',5',6'-Octachlorobiphenyl; 6'-Octachloro-biphenyl; PCB 202

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

$$$$

  Mrv0541 02241204562D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -4.8395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0616

> <DATABASE_NAME>
t3db

> <SMILES>
CSC1=CC=C(C=C1)C(C1=CC=C(SC)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

> <INCHI_KEY>
InChIKey=LBWJWHHOEQICIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08146230010976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
375.968074981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15Cl3S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(methylsulfanyl)-4-{2,2,2-trichloro-1-[4-(methylsulfanyl)phenyl]ethyl}benzene

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.505847323333334

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MASS>
377.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
101.2239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-4-{2,2,2-trichloro-1-[4-(methylsulfanyl)phenyl]ethyl}benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0616

> <NAME>
Methiochlor

> <CAS>
19679-38-0

> <SYNONYMS>
1,1'-(2,2,2-trichloroethylidene)bis(4-(methylthio)-benzne; 1,1,1-trichloro-2,2-bis(p-(methylthio)phenyl)-ethane; 2,2-bis(p-(methylthio)phenyl)-1,1,1-trichloro-ethane; 2,2-Bis(p-(methylthio)phenyl)-1,1,1-trichloroethane

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Synthetic Compound

$$$$

  Mrv0541 02241204302D          

 12 14  0  0  0  0            999 V2000
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0618

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C3C1=CC=CC3=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

> <INCHI_KEY>
InChIKey=HXGDTGSAIMULJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09719296624823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acenaphthylene

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.3293177919999994

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
152.1919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.905000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acenaphthylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0618

> <NAME>
Acenaphthylene

> <CAS>
208-96-8

> <SYNONYMS>
Acenaphthalene; Acenaphthylene solution; Cyclopenta(de)naphthalene; Cyclopenta[de]naphthalene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 22 27  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
  3 19  2  0  0  0  0
 19 20  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 12 22  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0621

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C1=C(C=C4)C=CC(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

> <INCHI_KEY>
InChIKey=GYFAGKUZYNFMBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.435815288900436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
276.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacyclo[12.8.0.0²,¹¹.0³,⁸.0⁴,²¹.0¹⁷,²²]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
5.605132388666666

> <ALOGPS_LOGS>
-8.43

> <JCHEM_MASS>
276.3307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.93699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(ghi)perylene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0621

> <NAME>
Benzo[ghi]perylene

> <CAS>
191-24-2

> <SYNONYMS>
1,12-Benzoperylene; 1,12-Benzperylene; Benzo(ghi)perylene; Benzo(ghi)pyrilene; Benzo-1,12-perylene; Benzo[g,h,I]perylene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 20 24  0  0  0  0            999 V2000
    2.2339    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0622

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C3=C(C=CC2=C1)C1=C2C3=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H

> <INCHI_KEY>
InChIKey=KHNYNFUTFKJLDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.301245325612093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,¹¹.0³,⁸.0¹⁶,²⁰]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(J)fluoranthene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0622

> <NAME>
Benzo[j]fluoranthene

> <CAS>
205-82-3

> <SYNONYMS>
10,11-Benzfluoranthene; 10,11-Benzofluoranthene; 7,8-Benzofluoranthene; Benz(j)fluoranthene; Benzo(j)fluoranthene; Benzo(l)fluoranthene; Benzo-12,13-fluoranthene; Benzo[l]fluoranthene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Cigarette Toxin; Natural Compound

$$$$

  Mrv0541 02241204302D          

 24 30  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
  6 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 12 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0624

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

> <INCHI_KEY>
InChIKey=VPUGDVKSAQVFFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02799857067143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
coronene

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
5.93686054

> <ALOGPS_LOGS>
-8.53

> <JCHEM_MASS>
300.3521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
98.70119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coronene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0624

> <NAME>
Coronene

> <CAS>
191-07-1

> <SYNONYMS>
Coronene solution; Dibenzo(ghi,pqr)perylene; Hexabenzobenzene; Superbenzene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

 11 12  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0628

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

> <INCHI_KEY>
InChIKey=QPUYECUOLPXSFR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.61425946872359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylnaphthalene

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.476143962

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
142.1971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.549400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnaphthalene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0628

> <NAME>
1-Methylnaphthalene

> <CAS>
90-12-0

> <SYNONYMS>
1-Methyl naphthalene; 1-Methyl-Naphthalene; a-Methyl-Naphthalene; a-Methylnaphthalene; alpha-Methyl-Naphthalene; alpha-Methylnaphthalene; Methyl naphthalene; Methyl-1-naphthalene; Methyl-Naphthalene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Polycyclic Aromatic Hydrocarbon; Pollutant; Food Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09061400452D          

 17 18  0  0  0  0            999 V2000
   -2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0637

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

> <INCHI_KEY>
InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.405321646558264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
228.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.044975416000001

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
228.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387640214449602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77935587234571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460166327133153

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.27510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol-A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0637

> <NAME>
Bisphenol A

> <CAS>
1980-05-07

> <SYNONYMS>
(1-methylethylidene)bis-Phenol; 1,1'-(1-Methylethylidene)bisphenylol, 9CI; 2, 2-Bis(4-hydroxyphenyl)propane; 2, 2-Bis(hydroxyphenyl)propane; 2, 2-Di(4-phenylol)propane; 2,2'-Bis(4-hydroxyphenyl)propane; 2,2-(4,4'-Dihydroxydiphenyl)propane; 2,2-(4,4-Dihydroxydiphenyl)propane; 2,2-Bis (4-hydroxyphenol) propane; 2,2-Bis(4'-hydroxyphenyl)propane; 2,2-Bis(4,4'-hydroxyphenyl)propane; 2,2-Bis(4-hydroxyphenyl)propane; 2,2-Bis(hydroxyphenyl)propane; 2,2-Bis(p-hydroxyphenyl)-Propane; 2,2-Bis(p-hydroxyphenyl)propane; 2,2-Bis-4'-hydroxyfenylpropan; 2,2-Bis[4-Hydroxyphenyl]propane; 2,2-Di(4-hydroxyphenyl)propane; 2,2-Di(4-phenylol)propane; 2,2-Di-(4'-Hydroxyphenyl)-propane; 4, 4'-Bisphenol A; 4, 4'-Dihydroxydiphenyl-2,2-propane; 4, 4'-Dihydroxydiphenyldimethylmethane; 4, 4'-Dihydroxydiphenylpropane; 4,4' Isopropylidinediphenol; 4,4'-(1-Methylethane-1,1-diyl)diphenol; 4,4'-(1-Methylethylidene)bis-Phenol; 4,4'-(1-Methylethylidene)bisphenol; 4,4'-(1-Methylethylidene)bisphenol, 9CI; 4,4'-(Propane-2,2-diyl)diphenol; 4,4'-Bisphenol A; 4,4'-Dihydroxdiphenylpropane; 4,4'-Dihydroxy-2,2-diphenylpropane; 4,4'-Dihydroxydiphenyl-2,2-propane; 4,4'-Dihydroxydiphenyldimethylmethane; 4,4'-Dihydroxydiphenylpropane; 4,4'-Dimethylmethylenedi-Phenol; 4,4'-Dimethylmethylenediphenol; 4,4'-Isopropylidene diphenol; 4,4'-Isopropylidenebisphenol; 4,4'-Isopropylidenebis[phenol]; 4,4'-Isopropylidenedi-Phenol; 4,4'-Isopropylidenediphenol; 4,4'-Isopropylidenediphenol B; 4,4'-Propane-2,2-diyldiphenol; 4,4-Isopropylidenediphenol; 4,4[-Isopropylidenediphenol; 4-[1-(4-Hydroxyphenyl)-1-methylethyl]phenol; beta, beta'-Bis(p-hydroxyphenyl)propane; beta,beta'-Bis(p-hydroxyphenyl)propane; beta,beta-Di-(p-hydroxyphenyl)propane; beta-Di-(p-hydroxyphenyl)propane; beta-Di-p-hydroxyphenylpropane; Biphenol a; Bis(4-hyd roxyphenyl) dimethylmethane; Bis(4-hydroxyphenyl) dimethylmethane; Bis(4-hydroxyphenyl) propane; Bis(4-hydroxyphenyl)dimethylmethane; Bis(4-hydroxyphenyl)propane; Bis(p-hydroxyphenyl)propane; Bisferol a; Bisphenol; Bisphenol a; Bisphenol a (bpa); Bisphenol a, disodium salt; Bisphenol a, sodium salt; Bisphenol a.; BPA; Di-2,2-(4-Hydroxyphenyl)propane; Dian; Diano; Dimethyl bis(p-hydroxyphenyl)methane; Dimethylbis(p-hydroxyphenyl)methane; Dimethylmethylene-p,p'-diphenol; Diphenylolpropane; Hydrogenated bisphenol a; Ipognox 88; Isopropylidenebis(4-hydroxybenzene); Millad hbpa; Noname; p, p'-Dihydroxydiphenyldimethylmethane; p, p'-Dihydroxydiphenylpropane; p, p'-Isopropylidenediphenol; p,p'-Bisphenol a; p,p'-Dihydroxydiphenyldimethylmethane; p,p'-Dihydroxydiphenylpropane; p,p'-Isopropylidenebisphenol; p,p'-Isopropylidenediphenol; Parabis; Parabis a; Rikabanol; Ucar bisphenol a; Ucar bisphenol HP

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204572D          

 27 30  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0663

> <DATABASE_NAME>
t3db

> <SMILES>
O=C(O[Co]OC(=O)C1=CC=C2C=CC=CC2=C1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H8O2.Co/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=IFSWBZCGMGEHLE-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.604945974662044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
401.02240913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H14CoO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(naphthalene-2-carbonyloxy)cobaltio naphthalene-2-carboxylate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.1518

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MASS>
401.2774

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.357843671347804

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.67360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(naphthalene-2-carbonyloxy)cobaltio naphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0663

> <NAME>
Cobalt(II) naphthenate

> <CAS>
61789-51-3

> <SYNONYMS>
Cobalt naphthenate; Cobalt(2+) naphthenate; Cobalt(II) naphthenic acid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Ester; Organometallic; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413482D          

 22 24  0  0  1  0            999 V2000
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.6670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.8094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.5484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.1340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.9968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.9839    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    2.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.7981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  1  1  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
  3 20  1  6  0  0  0
 21  4  1  0  0  0  0
  5 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0064

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(Cl)CC2([H])C([H])([C@@]1([H])Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5+,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=BIWJNBZANLAXMG-MRTOWHRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
32.63064774103303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.797771848

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6Cl8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.269994390333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MASS>
409.779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.3794

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0064

> <NAME>
trans-Chlordane

> <CAS>
5103-74-2

> <SYNONYMS>
b-Chlordan; b-Chlordane; Beta-chlordane; Chlordane gamma; Chlordane trans; Trans-(gamma)-chlordane; trans-Chlordan; Trans-gamma-chlordane

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

$$$$

  Mrv0541 10071412112D          

 19 21  0  0  0  0            999 V2000
   -0.4595   -2.6321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -0.8486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3626   -0.1549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -3.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -2.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8432   -2.4920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0067

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)[C@]2(Cl)C3COS(=O)OCC3[C@@]1(Cl)C2(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3?,4?,7-,8+,19?

> <INCHI_KEY>
InChIKey=RDYMFSUJUZBWLH-QTSFFCDANA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
31.67802909984984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.81688099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6Cl6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.5991262023333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
406.925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4864099707963145

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
76.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5λ⁴-thiatricyclo[7.2.1.0²,⁸]dodec-10-en-5-one

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0067

> <NAME>
beta Endosulfan

> <CAS>
33213-65-9

> <SYNONYMS>
Alpha-thionex; b Endosulfan; b-endosulfan; B-endosulfan-beta; b-thiodan; Beta-benzoepin; Beta-endosulfan; Beta-thiodan; Endosulfan 2; Endosulfan b; Endosulfan, beta; Endosulfan-b; β Endosulfan

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

$$$$

  Mrv0541 11271416272D          

 11 10  0  0  0  0            999 V2000
   -1.7751   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
> <DATABASE_ID>
T3D0707

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][Cr](Cl)(=O)=O.C1=CC=[NH+]C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N.ClH.Cr.3O/c1-2-4-6-5-3-1;;;;;/h1-5H;1H;;;;/q;;+1;;;-1

> <INCHI_KEY>
InChIKey=LEHBURLTIWGHEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
8.664752726863759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
214.944132674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6ClCrNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-1-ium chlorochromiumoylolate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.7555733889999999

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
215.555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.118161478418525

> <JCHEM_POLAR_SURFACE_AREA>
14.14

> <JCHEM_REFRACTIVITY>
25.1598

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridium chlorochromiumoylolate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0707

> <NAME>
Pyridinium chlorochromate

> <CAS>
26299-14-9

> <SYNONYMS>
PCC; Pyridinium chlorochromic acid

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

$$$$

  Mrv0541 02241204312D          

  4  3  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0754

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2N2/c3-1-2-4

> <INCHI_KEY>
InChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.002468671425445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
52.00614801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic cyanide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
0.18547949733333333

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
52.0348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
12.397200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0754

> <NAME>
Cyanogen

> <CAS>
460-19-5

> <SYNONYMS>
(CN)2; Bis(nitridocarbon)(C--C); C2N2; Carbon mononitride; Carbon nitride; Carbon nitride (C2N2); Cyanogen gas; Cyanogen radical; Dicyan; Dicyanogen; Ethanedinitrile; Monocyanogen; NCCN; Nitriloacetonitrile; Oxalic acid dinitrile; Oxalic nitrile; Oxalonitrile; Oxalyl cyanide; Prussite

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

$$$$

  Mrv0541 02241204312D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0755

> <DATABASE_NAME>
t3db

> <SMILES>
BrC#N

> <INCHI_IDENTIFIER>
InChI=1S/CBrN/c2-1-3

> <INCHI_KEY>
InChIKey=ATDGTVJJHBUTRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.27607135975474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
104.921411652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CBrN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic bromide

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.675620973

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
105.921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
15.390800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen bromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0755

> <NAME>
Cyanogen bromide

> <CAS>
506-68-3

> <SYNONYMS>
Bromine cyanide; Bromine monocyanide; Bromocyan; Bromocyane; Bromocyanide; Bromocyanogen; Campilit; CNBr; Cyanic bromide; Cyanobromide; Cyanogen monobromide

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204122D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0758

> <DATABASE_NAME>
t3db

> <SMILES>
IC#N

> <INCHI_IDENTIFIER>
InChI=1S/CIN/c2-1-3

> <INCHI_KEY>
InChIKey=WPBXOELOQKLBDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.119304746912161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.907542425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CIN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbononitridic iodide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.1099

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MASS>
152.9219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
19.996399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanogen iodide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0758

> <NAME>
Cyanogen iodide

> <CAS>
506-78-5

> <SYNONYMS>
Carbononitridic iodide; CNI; Cyanic iodide; Cyanogen monoiodide; ICN; Iodine cyanide; Iodine monocyanide; Iodocyanide

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

$$$$

  Mrv0541 02241204582D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0772

> <DATABASE_NAME>
t3db

> <SMILES>
OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

> <INCHI_KEY>
InChIKey=LYCAIKOWRPUZTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.179681420703115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
62.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,2-diol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.2086790806666667

> <ALOGPS_LOGS>
1.18

> <JCHEM_MASS>
62.0678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.401821966978204

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.830188659117972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7414049603983743

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
14.553600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene glycol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0772

> <NAME>
Ethylene glycol

> <CAS>
107-21-1

> <SYNONYMS>
1,2-Dihydroxyethane; 1,2-Ethandiol; 1,2-Ethanediol; 2-Hydroxyethanol; Aliphatic diol; Dihydroxyethane; Dowtherm SR 1; Ethane-1,2-diol; Ethanediol; Ethylene alcohol; Ethylene dihydrate; Ethylene glycol; Ethylene gycol; Fridex; Glycol; Glycol alcohol; Glycol, polyethylene; Glygen; HO-CH2-CH2-OH; Macrogol 400 BPC; Monoethylene glycol; Norkool

> <TYPES>
Organic Compound; Coolant; Solvent; Pollutant; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 12131414232D          

 13 13  0  0  0  0            999 V2000
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0807

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(Cl)C=CC(Cl)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=IWEDIXLBFLAXBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064660709916527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
219.969399472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6Cl2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-dichloro-2-methoxybenzoic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.6812468110000003

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
221.037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5424205974504703

> <JCHEM_PKA_STRONGEST_BASIC>
-4.952773309204579

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.38700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicamba

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0807

> <NAME>
Dicamba

> <CAS>
1918-00-9

> <SYNONYMS>
2,5-Dichloro-6-methoxybenzoic acid; 2-Methoxy-3,6-dichlorobenzoic acid; 3,6-Dichloor-2-methoxy-benzoeizuur; 3,6-Dichlor-3-methoxy-benzoesaeure; 3,6-Dichloro-2-methoxybenzoic acid; Acido (3,6-dicloro-2-metossi)-benzoico; Banex; Banlen; Banvel; Banvel 4S; Banvel 4ws; Banvel CST; Banvel d; Banvel herbicide; Banvel II herbicide; Brush buster; Compound b dicamba; Dianat; Dianate; Dicambe; Fallowmaster; Kyselina 3,6-dichlor-2-methoxybenzoova; MDBA; Mediben; Metambane; Tracker; Trooper; Velsicol 58-CS-11; Velsicol compound "r"

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Herbicide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204312D          

 16 18  0  0  0  0            999 V2000
    1.6283    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0816

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3

> <INCHI_KEY>
InChIKey=AJSPSRWWZBBIOR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.902853023205925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-2H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.7848117503333332

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7904193096298666

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
56.85290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxyfuro[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0816

> <NAME>
Isobergapten

> <CAS>
482-48-4

> <SYNONYMS>
5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one; 5-Methoxy-2H-furo[2,3-H]chromen-2-one; 5-Methoxyangelicin; Isobergaptene

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09061400462D          

 26 28  0  0  0  0            999 V2000
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 20  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0834

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(COC1=C2C=COC2=CC2=C1C=CC(=O)O2)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

> <INCHI_KEY>
InChIKey=DBMJZOMNXBSRED-OQLLNIDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.735951764333805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
338.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.805772115000001

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
338.397

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.832524044388395

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
99.77369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bergamottin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0834

> <NAME>
Bergamottin

> <CAS>
7380-40-7

> <SYNONYMS>
4-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI; 5-Geranoxypsoralen; 5-Geranyloxypsoralen; Bergamotin; Bergamotine; Bergaptin; Bergaptol geranyl ether

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09051417012D          

 20 22  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0838

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

> <INCHI_KEY>
InChIKey=OLOOJGVNMBJLLR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.325859943816432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
270.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.14605784

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
270.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9261466917215975

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
75.97109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imperatorin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0838

> <NAME>
Imperatorin

> <CAS>
482-44-0

> <SYNONYMS>
5-Hydroxy-8-(1,1-dimethylallyl)psoralen; 8-Isoamylenoxypsoralen; 9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene; 9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one; 9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one; 9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI; 9-[(3-Methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one; Ammidin; Marmelide; Marmelosin; Pentasalen, BAN

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241205362D          

 28 30  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 14 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0842

> <DATABASE_NAME>
t3db

> <SMILES>
C\C(CCC(O)C(C)(C)C)=C/COC1=C2C=CC(=O)OC2=CC2=C1C=CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O5/c1-15(7-9-20(24)23(2,3)4)11-13-27-22-16-6-5-12-26-18(16)14-19-17(22)8-10-21(25)28-19/h5-6,8,10-11,14,20,24H,7,9,12-13H2,1-4H3/b15-11+

> <INCHI_KEY>
InChIKey=VDZZXXJFQJNSPL-RVDMUPIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81279564724889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2E)-6-hydroxy-3,7,7-trimethyloct-2-en-1-yl]oxy}-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.324935957666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
384.4654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.46516259815696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8456613919419479

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
111.40959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2E)-6-hydroxy-3,7,7-trimethyloct-2-en-1-yl]oxy}-8H-pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0842

> <NAME>
6,7-Dihydroxybergamottin

> <CAS>
145414-76-2

> <SYNONYMS>
4-(6,7-Dihydroxy-3,7-dimethylocta-2-enyloxy)-furo[3,2-g]chromen-7-one; 4-{[(2E)-6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Natural Compound

$$$$

  Mrv0541 09051416202D          

 10 11  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0078

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

> <INCHI_KEY>
InChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.563251992506022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalene

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.9627225726666664

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
128.1705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
42.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0078

> <NAME>
Naphthalene

> <CAS>
91-20-3

> <SYNONYMS>
Albocarbon; Camphor tar; Moth balls; Moth flakes; Mothballs; Naftalen; Naphtalene; Naphthalin; Naphthaline; Naphthene; Tar camphor; Tolboxane; White tar

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

$$$$

  Mrv0541 09051416582D          

 22 22  0  0  1  0            999 V2000
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  3  0  0  0  0
 12  3  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 10  1  0  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
  7 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0859

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(C)(C)C#N)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1

> <INCHI_KEY>
InChIKey=QLTCHMYAEJEXBT-ZEBDFXRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33795162018351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
247.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.7519504109999997

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
247.2451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199265755493812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208435937637255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842497378927

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
54.9457

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linamarin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0859

> <NAME>
Linamarin

> <CAS>
554-35-8

> <SYNONYMS>
1-Cyano-1-methylethyl beta-D-glucoside; 2-(b-D-Glucopyranosyloxy)-2-methylpropanenitrile, 9CI; 2-(beta-D-Glucopyranosyloxy)-2-methyl-Propanenitrile; 2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile; alpha-Hydroxyisobutyronitrile-beta-D-glucose; Manihotoxin; Phaseolunatin

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 09061400462D          

 23 23  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  6  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  3  0  0  0  0
 13  4  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  9 16  1  6  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 10 18  1  1  0  0  0
 11 18  1  1  0  0  0
  6 19  1  6  0  0  0
  7 20  1  1  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0860

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@](C)(CC)C#N)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1

> <INCHI_KEY>
InChIKey=WEWBWVMTOYUPHH-QHAQEBJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.221419657926774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
261.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.2294280160000004

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
261.2717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199260364821779

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208421962208211

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810842510256697

> <JCHEM_POLAR_SURFACE_AREA>
123.17000000000002

> <JCHEM_REFRACTIVITY>
59.4697

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lotaustralin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0860

> <NAME>
Lotaustralin

> <CAS>
534-67-8

> <SYNONYMS>
2(R)-Hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside; 2-(beta-D-Glucopyranosyloxy)-2-methyl-(R)-Butanenitrile

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

$$$$

  Mrv0541 02241204592D          

 40 42  0  0  1  0            999 V2000
    8.2755   -1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -2.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8598   -2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -3.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2811   -2.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -1.8493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737   -0.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0970    0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855   -1.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359   -3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334   -4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -5.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2096   -5.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -5.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0046   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -5.6271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8416   -4.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -6.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -6.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -5.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8655   -3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -4.1036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -2.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0871

> <DATABASE_NAME>
t3db

> <SMILES>
COCOC1=C2NC(=O)C[C@@H](OC)\C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](O)\C(C)=C/CCC1=C1SCC(=O)NC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H40N2O7S/c1-19-11-10-13-22-29(39-18-37-3)23(16-24-30(22)40-17-27(35)32-24)31-26(34)15-21(38-4)12-8-6-5-7-9-14-25(33)20(2)28(19)36/h5-9,11-12,16,20-21,25,28,33,36H,10,13-15,17-18H2,1-4H3,(H,31,34)(H,32,35)/b6-5+,9-7+,12-8-,19-11-/t20-,21-,25-,28-/m0/s1

> <INCHI_KEY>
InChIKey=OEIXRVAJAKPPBU-ALFHTMLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.93085772400417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
572.255622334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H40N2O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6Z,8E,10E,13S,14S,15R,16Z)-13,15-dihydroxy-5-methoxy-28-(methoxymethoxy)-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(28),6,8,10,16,20,26-heptaene-3,24-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.054854466666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
572.713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.968045009567252

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112658415047864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8828294610185132

> <JCHEM_POLAR_SURFACE_AREA>
126.35000000000002

> <JCHEM_REFRACTIVITY>
164.54540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,10E,13S,14S,15R,16Z)-13,15-dihydroxy-5-methoxy-28-(methoxymethoxy)-14,16-dimethyl-22-thia-2,25-diazatricyclo[18.7.1.0²¹,²⁶]octacosa-1(28),6,8,10,16,20,26-heptaene-3,24-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0871

> <NAME>
Antimony pentasulfide

> <CAS>
1315-04-4

> <SYNONYMS>
1,3 Dithioxodistilathiane 1,3-disulfide; Antimony red

> <TYPES>
Inorganic Compound; Organic Compound; Amine; Ether; Antimony Compound; Amide; Pollutant; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204072D          

 20 20  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9639   -0.4987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  4  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_ID>
T3D0890

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(CC)NC1=C(C=C(C)C(C)=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=CHIFOSRWCNZCFN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.323164928902603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.821262870000001

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
281.3077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.944536973324537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0361650699611822

> <JCHEM_POLAR_SURFACE_AREA>
103.66999999999999

> <JCHEM_REFRACTIVITY>
79.19899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
way up

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0890

> <NAME>
Pendimethalin

> <CAS>
40487-42-1

> <SYNONYMS>
3,4-Dimethyl-2,6-dinitro-N-(1-ethylpropyl)aniline; Accotab; Caswell No. 454BB; Go-go-san; Herbadox; Herbodox; N-(1-ethylpropyl)-2,6-dinitro-3,4-xylidine; N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitroaniline; N-(1-Ethylpropyl)-3,4-dimethyl-2,6-dinitrobenzenamine; N-(3-Pentyl)-3,4-dimethyl-2,6-dinitroaniline; Pay-off; Pendimethaline; Penoxalin; Penoxyn; Pentagon; Phenoxalin; Pre-M 60DG; Prowl; Prowl 3.3E; Prowl 4E; Sipaxol; Southern weed grass control; Stomp; Stomp 330D; Stomp 330E; Stomp h; SWGC; Tendimethalin; Wax up; Way up; Wayup

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Herbicide; Lachrymator; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413502D          

 14 14  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0894

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OCC1=C(Cl)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=SESJCOBCXSACPH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.88102162603989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.001033951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl[(2,3-dichlorophenyl)methoxy]carboximidic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.1627924345474017

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
234.079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1181213399811774

> <JCHEM_PKA_STRONGEST_BASIC>
1.5922100930178062

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
55.999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl[(2,3-dichlorophenyl)methoxy]carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0894

> <NAME>
2,3-Dichlorobenzyl methylcarbamate

> <CAS>
62046-37-1

> <SYNONYMS>
2,3-Dichlorobenzyl methylcarbamic acid; 2,3-Dichlorobenzyl, N-methylcarbamate; 2,3-Sirmate; Benzenemethanol, 2,3(or 3,4)-dichloro-, methyl carbamate; Benzenemethanol, 2,3(or 3,4)-dichloro-, methylcarbamate; Benzenemethanol, 2,3-dichloro-, methylcarbamate; Carbamic acid, N-methyl-, 2,3-dichlorobenzyl ester; Dichlormate; Rowmate; Sirmate; Sirmate 4E

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0904

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCNC(=O)OCC#CI

> <INCHI_IDENTIFIER>
InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=WYVVKGNFXHOCQV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.950591114364403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.991272053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12INO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-iodoprop-2-yn-1-yl N-butylcarbamate

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.5439000000000007

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
281.0909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995671745814185

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.803200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodopropynyl butylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0904

> <NAME>
3-Iodo-2-propynyl butyl carbamate

> <CAS>
55406-53-6

> <SYNONYMS>
3-Iodo-2-propynyl butyl carbamic acid; 3-Iodo-2-propynyl butylcarbamate; 3-Iodo-2-propynyl N-butylcarbamate; 3-iodo-2-propynyl-butylcarbamate; 3-iodo-2-propynylbutylcarbamate; 3-iodoprop-2-yn-1-yl butylcarbamate; 3-IPBC; Butyl-3-iodo-2-propynylcarbamate; Carbamic acid, butyl-, 3-iodo-2-propynyl ester; Carbamic acid, butyl-3-iodo-2-propynyl ester; Caswell No. 501A; Iodopropynyl butylcarbamate; IPBC; Troysan KK-108A; Troysan polyphase anti-mildew; Woodlife

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 16  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0913

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h4,6,8H,2-3,5,7H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=FDHRBCMXYSGNPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.53274275889538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
205.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7,8-tetrahydronaphthalen-1-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.9228915283333334

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
205.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771252659014788

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
58.245999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7,8-tetrahydronaphthalen-1-yl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0913

> <NAME>
5,6,7,8-Tetrahydro-1-naphthyl methylcarbamate

> <CAS>
1136-84-1

> <SYNONYMS>
1-Naphthalenol, 5,6,7,8-tetrahydro-, methylcarbamate; 5,6,7,8-Tetrahydro-1-naphthalenyl methylcarbamate; 5,6,7,8-Tetrahydro-1-naphthyl methylcarbamic acid; Caswell No. 841A; Mam-tox; Tetrahydro naphthyl methyl carbamate; Union carbide UC-8454

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 16 16  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0915

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=NC(C)=CC(OC(=O)N(C)C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O2/c1-5-6-9-12-8(2)7-10(13-9)16-11(15)14(3)4/h7H,5-6H2,1-4H3

> <INCHI_KEY>
InChIKey=CQRUIYKYVFQBRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.407816593199218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
223.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-propylpyrimidin-4-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.229132377666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
223.2716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.368877763475851

> <JCHEM_POLAR_SURFACE_AREA>
55.32

> <JCHEM_REFRACTIVITY>
61.082100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-propylpyrimidin-4-yl N,N-dimethylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0915

> <NAME>
6-Methyl-2-propyl-4-pyrimidinyl dimethylcarbamate

> <CAS>
2532-49-2

> <SYNONYMS>
2-n-Propyl 4-methylpyrimidyl-(6) N,N-dimethyl carbamate; 6-Methyl-2-propyl-4-pyrimidinyl dimethyl carbamate; 6-Methyl-2-propyl-4-pyrimidinyl dimethylcarbamic acid; Caswell No. 575AA; Pyramat; Pyramate

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 13 12  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0918

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
InChIKey=BXPMAGSOWXBZHS-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.947449386904225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(2-methanesulfinyl-2-methylpropylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.5878975293333335

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
206.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.768194570749419

> <JCHEM_PKA_STRONGEST_BASIC>
1.1556346548098708

> <JCHEM_POLAR_SURFACE_AREA>
67.75999999999999

> <JCHEM_REFRACTIVITY>
51.555

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldicarb sulfoxide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0918

> <NAME>
Aldicarb sulfoxide

> <CAS>
1646-87-3

> <SYNONYMS>
Aldicarb sulphoxide; Aldicarb-sulfoxide; Caswell No. 011AAA; Temik sulfoxide

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 09051416202D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0085

> <DATABASE_NAME>
t3db

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389461737488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
97.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5005046313333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
98.959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0085

> <NAME>
1,2-Dichloroethane

> <CAS>
107-06-2

> <SYNONYMS>
1,2-DCE; a,b-Dichloroethane; alpha,beta-Dichloroethane; DCE; EDC; Ethane dichloride; Ethylene chloride; Ethylene dichloride; Glycol dichloride

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

$$$$

  Mrv0541 02241204092D          

 23 24  0  0  0  0            999 V2000
    3.5479   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -4.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -4.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -3.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -4.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -3.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2345   -3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595   -3.4736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -4.8011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0929

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(NC(O)=O)C(=O)NC(C)C1=NC2=CC=C(F)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)

> <INCHI_KEY>
InChIKey=VVSLYIKSEBPRSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89691592422075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
339.105290352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18FN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl)carbamic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6670927389999997

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
339.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.081229566331533

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.630070289468302

> <JCHEM_PKA_STRONGEST_BASIC>
1.585043738487717

> <JCHEM_POLAR_SURFACE_AREA>
91.32000000000001

> <JCHEM_REFRACTIVITY>
82.2307

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropylcarbamic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0929

> <NAME>
Benthiavalicarb

> <CAS>
413615-35-7

> <SYNONYMS>
N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamic acid; [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate; [(1S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamic acid

> <TYPES>
Organic Compound; Pesticide; Amine; Organofluoride; Amide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 34 37  0  0  0  0            999 V2000
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -3.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 14 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0932

> <DATABASE_NAME>
t3db

> <SMILES>
CN(SSN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(=O)OC1=CC=C2OC(C)(C)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O6S2/c1-23(2)14-16-12-17(10-11-18(16)31-23)29-21(27)25(5)33-34-26(6)22(28)30-19-9-7-8-15-13-24(3,4)32-20(15)19/h7-12H,13-14H2,1-6H3

> <INCHI_KEY>
InChIKey=RNNGCAGZVZIHNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.06929926874864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
504.138878018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28N2O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)oxy]carbonyl}(methyl)amino)disulfanyl]-N-methylcarbamate

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.729648558666667

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
504.619

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605888953125783

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
129.0988

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-3H-1-benzofuran-7-yl N-[({[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]carbonyl}(methyl)amino)disulfanyl]-N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0932

> <NAME>
Biscarbofuran N,N'-disulfide

> <CAS>
39995-74-9

> <SYNONYMS>
Biscarbofuran n,n'-disulfide; Biscarbofuran N,n'-disulfide

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 10151420142D          

 16 16  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14  3  1  4  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0934

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1=CC(OC(O)=NC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)

> <INCHI_KEY>
InChIKey=LHTOXQCYXYXXEZ-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.15451092291385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
221.141578857

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-3-(pentan-2-yl)phenoxymethanimidic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.070050804420254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
221.2955

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2961494901456625

> <JCHEM_PKA_STRONGEST_BASIC>
2.732074542983238

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
64.67830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-3-(pentan-2-yl)phenoxymethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0934

> <NAME>
3-(1-Methylbutyl)phenyl N-methylcarbamate

> <CAS>
2282-34-0

> <SYNONYMS>
3-(1-Methylbutyl)phenyl methylcarbamate; 3-(1-Methylbutyl)phenyl N-methylcarbamic acid; 3-sec-Amylphenyl N-methylcarbamate; Bufencarb; BUX; Bux-ten; Carbamic acid, methyl-, m-(1-methylbutyl)phenyl ester; Carbamic acid, methyl-, m-(1-methylbutyl)phenyl ester (8ci); Caswell No. 454C; Chevron RE 5353; Compound 5353; m-(1-Methylbutyl)phenyl methylcarbamate; M-sec-amylphenyl n-methyl carbamate; Metalcamat; Metalkamate; Ortho RE-5353; Phenol, 3-(1-methylbutyl)-, methylcarbamate; Phenol, m-(1-methylbutyl)-, methylcarbamate; Phenol, m-sec-pentyl-, methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 19 19  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0936

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)

> <INCHI_KEY>
InChIKey=SLZWBCGZQRRUNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.184263355717448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-di-tert-butylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.560749863666668

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
263.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771921675587887

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
78.09559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-di-tert-butylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0936

> <NAME>
Butacarb

> <CAS>
2655-19-8

> <SYNONYMS>
3,5-Bis(1,1-dimethylethyl)phenol methylcarbamate; 3,5-Di-t-butylphenylmethylcarbamate; 3,5-Di-tert-butylphenyl methylcarbamate; 3,5-Di-tert-butylphenyl N-methylcarbamate; Carbamic acid, methyl-, 3,5-di-tert-butylphenyl ester; Caswell No. 291B; Phenol, 3,5-bis(1,1-dimethylethyl)-, methylcarbamate; Phenol, 3,5-bis(1,1-dimethylethyl)-, methylcarbamate (9CI)

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0937

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)ON=C(C)C(C)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+

> <INCHI_KEY>
InChIKey=SFNPDDSJBGRXLW-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.29809410145959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.077598392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.3311219626666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
190.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.329580377866872

> <JCHEM_PKA_STRONGEST_BASIC>
1.3338723555721093

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
49.715500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0937

> <NAME>
Butocarboxim

> <CAS>
34681-10-2

> <SYNONYMS>
2-Butanone, 3-(methylthio)-, O-(N-methylcarbamoyl)oxime; 2-Methylthio-O-(N-methylcarbamoyl)-butanonoxim-3; 3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime; 3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime; 3-(Methylthio)-O-((methylamino)carbonyl)oxime-2-butanone; 3-(Methylthio)butanone O-methylcarbamoyloxime; Afiline; Butocarboxime; Drawin 755; N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204132D          

 26 27  0  0  0  0            999 V2000
   -1.6203   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -3.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -4.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396   -5.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7758   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -7.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -7.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -6.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0945

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <INCHI_KEY>
InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87563539696951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.21336359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-[(dibutylamino)sulfanyl]-N-methylcarbamate

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.161497286

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
380.545

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3820196135487683

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
106.19

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbosulfan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0945

> <NAME>
Carbosulfan

> <CAS>
55285-14-8

> <SYNONYMS>
Advantage; Caswell No. 463C; Dibutylaminosulfenylcarbofuran; Marshal; Marshal 10G; Marshal/suscon; Marshall; Marshall 10G; Posse; RCRA waste no. P189; Sheriff

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 19 19  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0948

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCNC(=O)OC1=CC=CC(NC(=O)OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O4/c1-3-4-8-14-12(16)19-11-7-5-6-10(9-11)15-13(17)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)

> <INCHI_KEY>
InChIKey=JGNLKFYGXRGIMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.565079390182035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{3-[(butylcarbamoyl)oxy]phenyl}carbamate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.651537840333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
266.293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.688096598192352

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.841292670964492

> <JCHEM_PKA_STRONGEST_BASIC>
-1.139067563587549

> <JCHEM_POLAR_SURFACE_AREA>
76.66000000000001

> <JCHEM_REFRACTIVITY>
71.12400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{3-[(butylcarbamoyl)oxy]phenyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0948

> <NAME>
Chlorprocarb

> <CAS>
23121-99-5

> <SYNONYMS>
Carbanilic acid, m-hydroxy-, methyl ester, butylcarbamate; Methyl m-hydroxycarbanilate butylcarbamate; Methyl m-hydroxycarbanilate, butylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0949

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=CWJSHJJYOPWUGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31475657885246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.05565634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2076749749999998

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
213.661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893280726259103

> <JCHEM_PKA_STRONGEST_BASIC>
-1.112100932932667

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
56.51680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl m-chlorocarbanilate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0949

> <NAME>
Chlorpropham

> <CAS>
101-21-3

> <SYNONYMS>
(3-Chlorophenyl)carbamic acid, 1-methylethyl ester; 1-Methylethyl (3-chlorophenyl)carbamate; 1-Methylethyl(3-chlorophenyl)carbamate; 3-Chlorocarbanilic acid, isopropyl ester; Atlas CIPC 40; Beet-kleen; Bud nip; Bud-nip; Bygran; Carbamate; Carbamate pesticide cipc; Carbamic acid, (3-chlorophenyl)-, 1-methylethyl ester; Carbanilic acid, m-chloro-, isopropyl ester; Caswell No. 510A; Chlor ifc; Chlor ifk; Chlor ipc; Chlor ocarbanilic acid isopropyl ester; Chlor-ifc; Chloripc; Chloro ipc; Chloro-icp; Chloro-ifk; Chloro-ipc; Chlorocarbanilic acid isopropyl ester; Chloropropham; Chlorpropam; Chlorpropham cipc; Chlorprophame; Ci-ifk; Ci-ipc; CIPC; CL-ifk; Croptex chrome; Elbanil; Furloe; Furloe 3 EC; Furloe 3EC; Furloe 4EC; Furloe Chloro IPC 4EC; Furlow Chloro IPC 20G; Gro stop; Isopropyl (3-chlorophenyl)carbamate; Isopropyl 3-chlorocarbanilate; Isopropyl 3-chlorophenylcarbamate; Isopropyl chlorocarbanilate; Isopropyl m-chlorocarb anilate; Isopropyl m-chlorocarbanilate; Isopropyl meta-chlorocarbanilate; Isopropyl N-(3-Chlorophenol)carbamate; Isopropyl N-(3-Chlorophenyl) Carbamate; Isopropyl N-(3-chlorophenyl)carbamate; Isopropyl n-(m-chlorophenyl)carbamate; Isopropyl N-3-chlorophenyl; Isopropyl n-chlorophenylcarbamate; Isopropyl-m-chlorocarbanilate; Isopropyl-N-(3-chlorophenyl)carbamate; Isopropyl-N-(3-chlorphenyl)-carbamat; Isopropyl-N-3-chlorophenyl carbamate; Isopropyl-n-m-chlorophenyl-carbamate; Jack wilson chloro 51 oil; Jack Wilson chloro 51(oil); Keim-stop; Liro cipc; m-Chlorocarbanilic acid isopropyl ester; m-Chlorocarbanilic acid, isopropyl ester; Metoxon; Mirvale; MSS cipc; N-(3-Chloor-fenyl)-isopropyl carbamaat; N-(3-Chlor-phenyl)-isopropyl-carbamat; N-(3-Chloro phenyl)carbamate d'isopropyle; N-(3-Chlorophenyl)carbamic acid, isopropyl ester; N-(3-Chlorophenyl)isopropyl carbamate; N-(3-Cloro-fenil)-isopropil-carbammato; N-3-Chlorophenylisopropylcarbamate; Nexoval; o-Isopropyl N-(3-chlorophenyl)carbamate; Prevenol; Prevenol 56; Preventol; Preventol 56; Preweed; Residuren; Sopropyl N-3-chlorophenyl; Sprout nip; Sprout-nip ec; Spud-nic; Spud-nie; Spud-nip; Stopgerme-s; Taterpex; Warefog

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205002D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0960

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

> <INCHI_KEY>
InChIKey=ITEQSCBLCCNACE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.720409226273333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
211.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-3-oxocyclohex-1-en-1-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.2709625053333329

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
211.2576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.866632459153987

> <JCHEM_PKA_STRONGEST_BASIC>
-6.175968765937372

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
58.0323

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimetan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0960

> <NAME>
Dimetan

> <CAS>
122-15-6

> <SYNONYMS>
5,5-Dimethyl-3-oxo-1-cyclohexen-1-yl dimethylcarbamate; 5,5-Dimethyl-3-oxocyclohex-1-enyl dimethylcarbamate; 5,5-Dimethyldihydroresorcinol dimethylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 12 11  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0963

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)C(=O)SCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

> <INCHI_KEY>
InChIKey=GUVLYNGULCJVDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.568729862599696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.118734925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dipropyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.802675136

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
189.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
55.5216

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
torbin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0963

> <NAME>
Dipropylcarbamothioic acid S-ethyl ester

> <CAS>
759-94-4

> <SYNONYMS>
Alirox; Carbamic acid, dipropylthio-, S-ethyl ester; Caswell No. 435; Dipropylcarbamothioate S-ethyl ester; Dipropylthiocarbamic acid S-ethyl ester; Eptam (s-ethyl-n,n-dipropylthiocarbamate); Eptam 6E; Eptc; Eptc (herbicide); EPTC (pesticide, MW 189); Eradicane; Ethyl di-n-propylthiolcarbamate; Ethyl dipropylthiocarbamate; Ethyl n, n-di-n-propylthiolcarbamate; Ethyl n,n-di-n-propylthiolcarbamate; Ethyl n,n-dipropylthiolcarbamate; Genep eptc; Knoxweed; N,N-Dipropylthiocarbamic acid S-ethyl ester; Niptan; S-ethyl dipropylcarbamothioate; S-ethyl dipropylthiocarbamate; S-ethyl n,n-di-n-propylthiocarbamate; S-ethyl n,n-di-n-propylthiolcarbamate; S-ethyl n,n-dipropylthiocarbamate; S-ethyl-dipropylthiocarbamate; S-ethyl-n,n-dipropylthiocarbamate; Stauffer R 1608; Torbin; Witox

> <TYPES>
Organic Compound; Ether; Carbamate; Nutraceutical; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0968

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1=CC=CC=C1OC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

> <INCHI_KEY>
InChIKey=DIRFUJHNVNOBMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.081327876859113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.160215138

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
207.2689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77124066930591

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.55560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bassa

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0968

> <NAME>
Fenobucarb

> <CAS>
3766-81-2

> <SYNONYMS>
2-(1-Methylpropyl)phenyl methylcarbamate; 2-(Butan-2-yl)phenyl methylcarbamate; 2-Butylphenyl methylcarbamate; 2-Sec-butylphenyl methylcarbamate; 2-sec-Butylphenyl N-methylcarbamate; Barizon; Bassa; Baycarb; BPMC; Carbamic acid, methyl-, O-sec-butylphenyl ester; Carvil; Fenobcarb; Geocarb 50EC; Methylcarbamic acid O-sec-butylphenyl ester; O-sec-butylphenyl methylcarbamate

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 17 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 11  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0971

> <DATABASE_NAME>
t3db

> <SMILES>
Cl.CNC(=O)OC1=CC=CC(=C1)N=CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H/b13-8+;

> <INCHI_KEY>
InChIKey=MYPKGPZHHQEODQ-FNXZNAJJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.003822644681666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.093104478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate hydrochloride

> <JCHEM_LOGP>
1.0769151696666668

> <JCHEM_MASS>
257.717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771621613389783

> <JCHEM_PKA_STRONGEST_BASIC>
8.88855257730159

> <JCHEM_POLAR_SURFACE_AREA>
53.93

> <JCHEM_REFRACTIVITY>
63.618199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
formetanate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0971

> <NAME>
Formetanate hydrochloride

> <CAS>
23422-53-9

> <SYNONYMS>
Carzol; Carzol 92SP; Carzol SP; Caswell No. 465B; Formetanate HCL; Formetanate monohydrochloride; Formetanic acid hydrochloride; Morton EP 332; Nor-AM EP 332; RCRA waste no. P198

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Insecticide; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204142D          

 20 24  0  0  0  0            999 V2000
    6.0197   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0009

> <DATABASE_NAME>
t3db

> <SMILES>
C1=CC=C2C(=C1)C=C1C=CC3=C4C(C=CC2=C14)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

> <INCHI_KEY>
InChIKey=FMMWHPNWAFZXNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09336845692154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
252.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
5.273404237333333

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MASS>
252.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
83.1728

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzo(A)pyrene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0009

> <NAME>
Benzo[a]pyrene

> <CAS>
50-32-8

> <SYNONYMS>
1,2-Benzpyrene; 3,4 Benzopyrene; 3,4 Benzpyrene; 3,4-Benz(a)pyrene; 3,4-Benzo(a)pyrene; 3,4-Benzopyrene; 3,4-Benzpyrene; 3,4-benzylpyrene; 3,4-Benzypyrene; 3,4-BP; 4,5-Benzpyrene; 6,7-Benzopyrene; Benz(a)pyrene; Benzo(a)pyrene; Benzo(d,e,f)chrysene; Benzo(def)chrysene; Benzopyrene; Benzo[a]pyrene solution; Benzo[d,e,f]chrysene; Benzo[def]chrysene; Benzo[PQR]tetraphene; Benzpyrene; BP

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

$$$$

  Mrv0541 08251413512D          

 21 22  0  0  0  0            999 V2000
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    5.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 14  7  1  4  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  4  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21  8  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0980

> <DATABASE_NAME>
t3db

> <SMILES>
COC(O)=NC1=NC2=CC=CC=C2N1C(O)=NCCSC

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)

> <INCHI_KEY>
InChIKey=ZCAHBOURBFRXOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30197804427788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(methoxy)methylidene]amino}-N-[2-(methylsulfanyl)ethyl]-1H-1,3-benzodiazole-1-carboximidic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
3.19400408914204

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
308.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.800198187293594

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.511666654101948

> <JCHEM_PKA_STRONGEST_BASIC>
2.569792199760604

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
82.73929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(methoxy)methylidene]amino}-N-[2-(methylsulfanyl)ethyl]-1,3-benzodiazole-1-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0980

> <NAME>
Mecarbinzid

> <CAS>
27386-64-7

> <SYNONYMS>
Caswell No. 075A; RCRA waste no. U271

> <TYPES>
Organic Compound; Pesticide; Ether; Carbamate; Lachrymator; Synthetic Compound

$$$$

  Mrv0541 02241204092D          

 12 12  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0985

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

> <INCHI_KEY>
InChIKey=VOEYXMAFNDNNED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.632190543790557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.984058711666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771981315290471

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.80499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kumiai

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0985

> <NAME>
Metolcarb

> <CAS>
1129-41-5

> <SYNONYMS>
3-Methylphenyl Methylcarbamate; 3-Methylphenyl N-methylcarbamate; 3-Tolyl methylcarbamate; 3-Tolyl N-methylcarbamate; Carbamic acid, methyl-, 3-methylphenyl ester; Carbamic acid, methyl-, 3-tolyl ester; Carbamic acid, methyl-, m-tolyl ester; Dicresyl; Dicresyl n-methylcarbamate; Kumiai; m-Cresyl ester OF N-methylcarbamic acid; M-cresyl methylcarbamate; M-cresyl n-methylcarbamate; M-methylphenyl methylcarbamate; M-tolyl methylcarbamate; M-tolyl n-methylcarbamate; Metacrate; Metholcarb; Methylcarbamic acid m-tolyl ester; MTMC; RCRA waste no. P190; Tsumacide; Tsumaunka; Tumacide

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 14 15  0  0  0  0            999 V2000
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0987

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=C2C=CSC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=BOTUVXISJHKZKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79090765872219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
207.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzothiophen-4-yl N-methylcarbamate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.346662118666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
207.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769853037147431

> <JCHEM_PKA_STRONGEST_BASIC>
-8.163158041821475

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.10389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mobam

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0987

> <NAME>
Mobam

> <CAS>
1079-33-0

> <SYNONYMS>
1-Benzothien-4-yl methylcarbamate; 4-Benzothienyl Methylcarbamate; 4-Benzothienyl N-methyl-carbamate; 4-Benzothienylester kyseliny methylkarbaminove; Benzo(b)thien-4-yl methylcarbamate; Benzo(b)thiophene-4-ol, methylcarbamate; Benzo[b]thien-4-yl methylcarbamate; Carbamic acid, methyl-, benzo(b)thien-4-yl ester; Carbamic acid, methyl-, benzo[b]thien-4-yl ester; Caswell No. 081D; Mobam phenol; Mobil MC-A-600

> <TYPES>
Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 14 13  0  0  0  0            999 V2000
   -3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0989

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+

> <INCHI_KEY>
InChIKey=FWISWWONCDDGEX-KPKJPENVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.153187156481533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(4-cyano-2,2-dimethylbutylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0869221729999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
197.2343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.310341083286144

> <JCHEM_PKA_STRONGEST_BASIC>
1.522133142250095

> <JCHEM_POLAR_SURFACE_AREA>
74.47999999999999

> <JCHEM_REFRACTIVITY>
51.814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethienocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0989

> <NAME>
Nitrilacarb

> <CAS>
29672-19-3

> <SYNONYMS>
(EZ)-4,4-dimethyl-5-(methylcarbamoyloxyimino)pentanenitrile; (EZ)-4,4-dimethyl-5-(methylcarbamoyloxyimino)valeronitrile; 4,4-dimethyl-5-[[[(methylamino)carbonyl]oxy]imino]pentanenitrile

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204322D          

 15 15  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0991

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC(C(C)C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO2/c1-7(2)8-5-4-6-9(10(8)12)15-11(14)13-3/h4-7H,1-3H3,(H,13,14)

> <INCHI_KEY>
InChIKey=OYQYZTQPLCFOSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.42204675152064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.071306404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-3-(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.319691149333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
227.687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.767222104131534

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
59.7594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-3-isopropylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0991

> <NAME>
Oms 22

> <CAS>
3566-09-4

> <SYNONYMS>
2-Chloro-3-(1-methylethyl)phenol methylcarbamate; Carbamic acid, methyl-, 2-chloro-m-cumenyl ester; Hercules 7522; Methylcarbamic acid 2-chloro-m-cumenyl ester; Phenol, 2-chloro-3-(1-methylethyl)-, methylcarbamate; Phenol, 2-chloro-3-(1-methylethyl)-, methylcarbamate (9CI)

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205012D          

 16 16  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0996

> <DATABASE_NAME>
t3db

> <SMILES>
CO\C(O[K])=N\S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4S.K/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1

> <INCHI_KEY>
InChIKey=WKJOGZIRDGAEFO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.009392536605112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
267.992009337

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9KN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(Z)-[methoxy(potassiooxy)methylidene]amino]sulfonyl}aniline

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.5694

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
268.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.5582413683306198

> <JCHEM_POLAR_SURFACE_AREA>
90.98

> <JCHEM_REFRACTIVITY>
53.48200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(Z)-[methoxy(potassiooxy)methylidene]aminosulfonyl]aniline

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0996

> <NAME>
Potassium asulam

> <CAS>
14089-43-1

> <SYNONYMS>
Asulam potassium salt; Asulam-potassium; Carbamic acid, sulfanilyl-, methyl ester, potassium salt; Potassium, (N1-carboxysulfanilamido)-, methyl ester; Potassium, (N1-carboxysulfanilamido)-, methyl ester (7CI)

> <TYPES>
Organic Compound; Amine; Ether; Amide; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 09051416472D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0093

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

> <INCHI_KEY>
InChIKey=CKAPSXZOOQJIBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
21.754122321437723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
281.813116242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6Cl6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorobenzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.5975138740000006

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MASS>
284.782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.8868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0093

> <NAME>
Hexachlorobenzene

> <CAS>
118-74-1

> <SYNONYMS>
1,2,3,4,5,6-Hexachloro-Benzene; 1,2,3,4,5,6-Hexachlorobenzene; Amatin; Ceku c.b.; Co-op hexa; Esaclorobenzene; Granox; Granox NM; HCB; Hexa c.b; Hexa c.b.; Hexa CB; Hexachlorbenzol; Hexachloro-Benzene; Julen's carbon chloride; Pentachlorophenyl chloride; Perchlorobenzene; Phenyl perchloryl; S Anocide; Sanocid; Sanocide; Smut-go; Snieciotox; Voronit c

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

$$$$

  Mrv0541 02241205012D          

 14 14  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1004

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=NOC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-8(2)12-14-10(13)11-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,11,13)

> <INCHI_KEY>
InChIKey=LATYTXGNKNKTDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.48585269622838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
192.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(propan-2-ylidene)amino N-phenylcarbamate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.166351534666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
192.2145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383883554565703

> <JCHEM_PKA_STRONGEST_BASIC>
1.5272772677347197

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
54.29980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propan-2-ylideneamino N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1004

> <NAME>
Proximphan

> <CAS>
2828-42-4

> <SYNONYMS>
2-Propanone, O-((phenylamino)carbonyl)oxime; Acetone o-(anilinocarbonyl)oxime; Acetone o-(n-phenylcarbamoyl)oxime; Acetone o-carbaniloyloxime; Acetone oxime n-phenylcarbamate; Acetone oxime phenylurethane; Acetone, o-(phenylcarbamoyl)oxime; Acetone, oxime, n-(phenylcarbamate); Acetone, oxime, o-(phenylcarbamate); O-(N-Phenylcarbamoyl) 2-propanone oxime; O-(n-phenylcarbamoyl)propanonoxime; Proxypham

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 16 15  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1017

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=MWBPRDONLNQCFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.336111453207238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.00181795

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16Cl3NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(propan-2-yl)[(2,3,3-trichloroprop-2-en-1-yl)sulfanyl]formamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.800406289333332

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
304.664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
84.99510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triallate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1017

> <NAME>
Triallate

> <CAS>
2303-17-5

> <SYNONYMS>
2,3,3-Trichloro-2-propene-1-thiol diisopropylcarbamate; 2,3,3-Trichloroallyl diisopropylthiocarbamate; 2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate; 2-Propene-1-thiol, 2,3,3-trichloro-, diisopropylcarbamate; Avadex be; Avadex BW; Caswell No. 870A; Diisopropylthiocarbamic acid S-(2,3,3-trichloroallyl) ester; DIIsopropyltrichloroallylthiocarbamate; Dipthal; N,N-Diisopropyl-2,3,3-trichlorallyl-thiolcarbamate; RCRA waste no. U389; S-(2,3,3-Trichloro-2-propenyl) diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl) diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl) N,N-diisopropylthiocarbamate; S-(2,3,3-Trichloroallyl)diisopropylthiocarbamate; S-(2,3,3-trichloroprop-2-en-1-yl) diisopropylthiocarbamate; S-2,3,3-Trichloroallyl diisopropylthiocarbamate; S-2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate; S-2,3,3-Trichloroallyl-N,N-diisopropylthiolcarbamate; Tri-allate; Triallic acid; Triamyl; Trichloroallyl dIIsopropylthiocarbamate

> <TYPES>
Organic Compound; Organochloride; Ether; Carbamate; Herbicide; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1018

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
InChIKey=AUQAUAIUNJIIEP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.712504627347002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.0109014903333335

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772053104486762

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
landrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1018

> <NAME>
Trimethacarb

> <CAS>
2686-99-9

> <SYNONYMS>
3,4,5-Landrin; 3,4,5-Trimethacarb; 3,4,5-Trimethylphenol methylcarbamate; 3,4,5-Trimethylphenyl methylcarbamate; 3,4,5-Trimethylphenyl N-methylcarbamate; Broot; Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester; Carbamic acid, methyl-, 3,4,5-trimethylphenyl ester (7ci); Caswell No. 893A; Landrin 1; Landrin a; Landrin-3,4,5; Methylcarbamic acid 3,4,5-trimethylphenyl ester; Phenol, 3,4,5-trimethyl-, methylcarbamate (9CI); Shell SD-8530

> <TYPES>
Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

$$$$

  Mrv0541 02241204172D          

 19 18  0  0  0  0            999 V2000
   -3.3229   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.2744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.7319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0096

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

> <INCHI_KEY>
InChIKey=RIZMRRKBZQXFOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11136715651315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.987614976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H22O4P2S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl [({[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}methyl)sulfanyl]phosphonothioate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.929231981666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
384.476

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
97.25370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl ({[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}methyl)sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0096

> <NAME>
Ethion

> <CAS>
563-12-2

> <SYNONYMS>
Bis(s-(diethoxyphosphinothioyl)mercapto)methane; Diethion; Embathion; Ethanox; Ethiol; Ethodan; Ethopaz; Ethyl methylene phosphorodithioate; Fosfatox e; Fosfono 50; Hylemax; Hylemox; Itopaz; O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate); O,O,O',O'-tetraethyl S,S'-methylene bis(dithiophosphate); O,O,O',O'-tetraethyl S,S'-methylene bisphosphorodithioate; O,O,O',O'-tetraethyl S,S'-methylene di(phosphorodithioate); O,O,O',O'-tetraethyl S,S'-methylenebis(phosphorodithioate); O,O,O',O'-tetraethyl S,S'-methylenebisphosphordithioate; O,O,O',O'-tetraethyl-S,S'-methylene di(phosphorodithioate); O,O,O',O'-tetraethyl-S,S'-methylenebisphosphorodithioate; O,O,O,O-tetraethyl S,S'-methylenebis(dithiophosphate); Phosphotox e; Rhodiacide; Rhodocide; Rodocid; Rodocide; RP-thion; S,S'-methylene bis(o,o-diethyl phosphorodithioate); S,S'-methylene O,O,O',O'-tetraethyl di(phosphorodithioate); S,S'-methylene O,O,O',O'-tetraethyl phosphorodithioate; Soprathion; Tetraethyl S,S'-methylene bis(phosphorothiolothionate); Trecator-SC; Vegfru fosmite; Vegfru-fosmite

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ester; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 18 20  0  0  0  0            999 V2000
    0.1278    0.0746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749   -1.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.4668    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.1598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.4529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1022

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H

> <INCHI_KEY>
InChIKey=LRWHHSXTGZSMSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.56241863212456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.777036406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H4Cl8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.240904675333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
411.751

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.383752612835954

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
77.41749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobenzan

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1022

> <NAME>
Telodrin

> <CAS>
297-78-9

> <SYNONYMS>
Caswell No. 609; Isobenson; Isobenzan; Octachloro-hexahydro-methanoisobenzofuran; Octachlorohexahydro-4,7-methanoisobenzofuran; Omtan; Preparation 948; Shell WL 1650

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

$$$$

  Mrv0541 09051417102D          

 31 33  0  0  1  0            999 V2000
    5.3313   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  6  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  2  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  6  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  3  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 18 28  1  6  0  0  0
 28 21  1  0  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D1035

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](OC(=O)[C@]1([H])[C@]([H])(C=C(Br)Br)C1(C)C)(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

> <INCHI_KEY>
InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.76475822576626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
502.973168773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19Br2NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.744093277666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
505.199

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455306321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919575747677285

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
124.28940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stricker

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1035

> <NAME>
Deltamethrin

> <CAS>
52918-63-5

> <SYNONYMS>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate; Butox; Cislin; Crackdown; Decamethrin; Decamethrine; Decis; Decis 0.5ULV; Decis 1.5ULV; Decis 2.5ULV; Dekametrin; DeltaGard; Deltagran; Deltamethrine; Esbecythrin; Glossinex 200; K-Obiol; K-Othrin; K-Othrine; New Musigie; Phagase 1; Suspend; Zorcis

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organobromide; Ether; Pyrethroid; Ester; Insecticide; Bromide Compound; Metabolite; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 08251413512D          

 32 34  0  0  1  0            999 V2000
    1.8711    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6336    4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    6.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  1  6  0  0  0
 26 20  1  0  0  0  0
 27 16  3  0  0  0  0
 28 25  2  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 23 30  1  1  0  0  0
 30 25  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D1036

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](OC(=O)[C@]([H])(C(C)C)C1=CC=C(Cl)C=C1)(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=NYPJDWWKZLNGGM-BJKOFHAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.804664776246796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
419.128821282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22ClNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-cyano(3-phenoxyphenyl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.608155640333333

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
419.9

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.618983617871349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919722420367846

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
116.32619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-cyano(3-phenoxyphenyl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1036

> <NAME>
Esfenvalerate

> <CAS>
66230-04-4

> <SYNONYMS>
Asana; Asana XL; Esfenvaleric acid; Fenvalerate (s,s)-isomer; Fenvalerate a; Fenvalerate a a; Halmark; S 5602 A a; Sumi-a; Sumi-alfa; Sumicidin a a

> <TYPES>
Organic Compound; Organochloride; Pesticide; Nitrile; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 35 37  0  0  0  0            999 V2000
   -2.1434   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -7.5059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1039

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

> <INCHI_KEY>
InChIKey=INISTDXBRIBGOC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.006713769199465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
502.127104902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H22ClF3N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.980702692333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MASS>
502.913

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98574912297854

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.615907087283446

> <JCHEM_PKA_STRONGEST_BASIC>
0.5758867335120188

> <JCHEM_POLAR_SURFACE_AREA>
71.35

> <JCHEM_REFRACTIVITY>
127.03610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SPUR

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1039

> <NAME>
Fluvalinate

> <CAS>
69409-94-5

> <SYNONYMS>
Apistan; Caswell No. 934; Fluvalinate-tau; Fluvalinic acid; Kartan; Klartan; Mavrik; Mavrik 25EC; Mavrik 2E; Mavrik aquaflow; Mavrik HR; Minadox; SPUR; Spur 22EW

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Organofluoride; Ether; Pyrethroid; Ester; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 62 68  0  0  0  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -3.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -4.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -3.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086   -3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -3.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3312   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -2.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -3.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170   -2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 52 56  1  0  0  0  0
 43 56  1  0  0  0  0
 46 56  1  0  0  0  0
 56 57  1  0  0  0  0
 11 58  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1041

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)C=CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+

> <INCHI_KEY>
InChIKey=RRZXIRBKKLTSOM-IQQVKNEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
97.33800970315559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
872.492207012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H72O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(butan-2-yl)-21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.848432925000001

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
873.0769

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097735979488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904935832085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134180017

> <JCHEM_POLAR_SURFACE_AREA>
170.06

> <JCHEM_REFRACTIVITY>
231.17980000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21',24'-dihydroxy-12'-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-5,11',13',22'-tetramethyl-6-(sec-butyl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1041

> <NAME>
Avermectin B1a

> <CAS>
65195-55-3

> <SYNONYMS>
5-O-Demethylavermectin A1a; Abamectin; Abamectin komponente B1a; Antibiotic C 076B1a; Avermectin B(1)a; Avermectin B1; Avermectin b1a; Caswell No. 063AB

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Avermectin; Bacterial Toxin; Lachrymator; Household Toxin; Natural Compound

$$$$

  Mrv0541 08261423172D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  3  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1045

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C1\CCCN1CC#N)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2/b7-6+

> <INCHI_KEY>
InChIKey=UUBCVVUIZRGQQU-VOTSOKGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.851930612280828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
167.069476547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.23049494433333306

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
167.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9899783410613345

> <JCHEM_POLAR_SURFACE_AREA>
72.85

> <JCHEM_REFRACTIVITY>
43.65970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1045

> <NAME>
2-[(2E)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <CAS>
1164504-23-7

> <SYNONYMS>
1-Cyanomethyl-2-nitromethylenepyrrolidine; 2-(Nitromethylene)-1-pyrrolideneacetonitrile; 2-[(2e)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile; [2-(nitromethylene)-1-pyrrolidinyl]acetonitrile

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1050

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-7(9)5-6-3-1-2-4-6/h5H,1-4H2

> <INCHI_KEY>
InChIKey=FCFLHKHBKPPQQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.684035474016989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
127.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitromethylidene)cyclopentane

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5796167366666665

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
127.1412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.287460715717518

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
33.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(nitromethylidene)cyclopentane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1050

> <NAME>
Nitro-methylene-cyclopentane

> <CAS>
27861-40-1

> <SYNONYMS>
(Nitromethylene)cyclopentane; Nitro-methylene-cyclopentane; Nitromethylidenecyclopentane

> <TYPES>
Organic Compound; Pesticide; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241205022D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1052

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c9-8(10)6-7-4-2-1-3-5-7/h6H,1-5H2

> <INCHI_KEY>
InChIKey=JVQOIOZEAYCROA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.498016980304829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
141.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitromethylidene)cyclohexane

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.0241854016666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
141.1677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.287454724573308

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
38.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(nitromethylidene)cyclohexane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1052

> <NAME>
Nitromethylidenecyclohexane

> <CAS>
27861-39-8

> <SYNONYMS>
(Nitromethylidene)cyclohexane

> <TYPES>
Organic Compound; Pesticide; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 15 16  0  0  0  0            999 V2000
    3.8854   -0.2696    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6724    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1054

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CC2=CC=CC=C2CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c14-13(15)8-11-7-10-4-2-1-3-9(10)5-6-12-11/h1-4,8,12H,5-7H2/b11-8-

> <INCHI_KEY>
InChIKey=WBGHUVVRWWHCDW-FLIBITNWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.901344396259603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
204.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(nitromethylidene)-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.4977503053333328

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
204.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9252084756648014

> <JCHEM_POLAR_SURFACE_AREA>
57.85

> <JCHEM_REFRACTIVITY>
58.437300000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1,3,4,5-tetrahydro-3-benzazepine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1054

> <NAME>
(4E)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine

> <CAS>
58350-08-6

> <SYNONYMS>
(4e)-4-(Nitromethylidene)-1,2,3,5-tetrahydro-3-benzazepine; 2-(Nitromethylene)-2,3,4,5-tetrahydro-1H-3-benzazepine

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 12 12  0  0  0  0            999 V2000
    3.4175    0.5872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1059

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCN1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-2-5-9-6-3-4-8(9)7-10(11)12/h2,7H,1,3-6H2/b8-7+

> <INCHI_KEY>
InChIKey=LWWSULAJWWHYIC-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.015116408655345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(nitromethylidene)-1-(prop-2-en-1-yl)pyrrolidine

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9648227039999999

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
168.1931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.363951584006098

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
47.7585

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1-(prop-2-en-1-yl)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1059

> <NAME>
(2E)-2-(Nitromethylidene)-1-prop-2-enylpyrrolidine

> <CAS>
40990-27-0

> <SYNONYMS>
(2E)-2-(Nitromethylidene)-1-prop-2-enyl-pyrrolidine

> <TYPES>
Organic Compound; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204062D          

 18 19  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1084

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1NCCCN1CC1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8+

> <INCHI_KEY>
InChIKey=GEOWRBWWMXCKFQ-DHZHZOJOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.79330985505598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.072703387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
1.4051823813333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
268.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.705107367999353

> <JCHEM_POLAR_SURFACE_AREA>
73.98

> <JCHEM_REFRACTIVITY>
78.91310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1084

> <NAME>
1-[(6-Chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane

> <CAS>
72126-78-4

> <SYNONYMS>
(2Z)-1-[(6-Chloropyridin-3-yl)methyl]-2-(nitromethylidene)-1,3-diazinane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitromethylene; Synthetic Compound

$$$$

  Mrv0541 02241204332D          

 20 20  0  0  0  0            999 V2000
    4.6184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1086

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(CC)=C1N(CNC(C)=O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)

> <INCHI_KEY>
InChIKey=QTGVGIVRLSGTJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.251757264070466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
296.129155633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.6603099073333345

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
296.792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.70768654866225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.838035188769226

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8301817718203748

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
80.27759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1086

> <NAME>
Amidochlor

> <CAS>
40164-67-8

> <SYNONYMS>
Caswell No. 005B; Limit

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Chloroacetanilide; Synthetic Compound

$$$$

  Mrv0541 02241205042D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_ID>
T3D1115

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)O[Ba]O[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Ba.2NO3/c;2*2-1(3)4/q+2;2*-1

> <INCHI_KEY>
InChIKey=IWOUKMZUPDVPGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.720206832485482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
261.880877015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
BaN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitrooxy)bario nitrate

> <JCHEM_LOGP>
1.1384

> <JCHEM_MASS>
261.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.633171654086068

> <JCHEM_POLAR_SURFACE_AREA>
110.1

> <JCHEM_REFRACTIVITY>
18.517200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(nitrooxy)bario nitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1115

> <NAME>
Barium nitrate

> <CAS>
10022-31-8

> <SYNONYMS>
Barium dinitrate; Barium nitrate (Ba(NO3)2); Barium nitric acid; Barium(II) nitrate (1:2); Nitric acid, barium salt; Nitrobarite

> <TYPES>
Inorganic Compound; Nitrite; Barium Compound; Nitrate; Industrial/Workplace Toxin; Synthetic Compound

$$$$

  Mrv0541 09161400412D          

 13  9  0  0  0  0            999 V2000
    0.0000    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.7889    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.5603    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.7353    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.4722    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.4722    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.5339   -2.4722    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  3  0  0  0  0
 10  9  3  0  0  0  0
 12 11  3  0  0  0  0
M  CHG  6   7  -1   8   1   9  -1  10   1  11  -1  12   1
M  RAD  1   5   2
M  END
> <DATABASE_ID>
T3D1138

> <DATABASE_NAME>
t3db

> <SMILES>
[Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+].CC1=CC=C[CH]1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7.3CO.Mn/c1-6-4-2-3-5-6;3*1-2;/h2-5H,1H3;;;;

> <INCHI_KEY>
InChIKey=LYHJNAIHGFWRKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
9.473282446527723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
217.977568726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7MnO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylcyclopenta-2,4-dien-1-yl tris(methanidylidyneoxidanium) manganese

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.5525000000000002

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
218.0881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.3131

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylcyclopenta-2,4-dien-1-yl tris(carbon monoxide) manganese

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1138

> <NAME>
Methylcyclopentadienyl manganese tricarbonyl

> <CAS>
12108-13-3

> <SYNONYMS>
(1-Methyl-2,4-cyclopentadien-1-yl)manganese tricarbonyl; (methylcyclopentadienyl)manganese tricarbonyl; (methylcyclopentadienyl)tricarbonylmanganese; 2-(Methylcyclopentadienyl)manganesetricarbonyl; 2-Methylcyclopentadienyl manganese tricarbonyl; 2-Methylcyclopentadienylmanganese tricarbonyl; Antiknock-33; Combustion improver -2; Manganese methyl cyclopentadienyl tricarbonyl; Manganese, tricarbonyl methylcyclopentadienyl; Manganese, tricarbonyl(methyl-pi-cyclopentadienyl)- (8CI); Manganese, tricarbonylmethylcyclopentadienyl; Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4; Methyl cyclopentadienyl manganese tricarbonyl; Methylcyklopentadientrikarbonylmanganium; Methylcymantrene; MMT; Pi-(methylcyclopentadienyl)manganese tricarbonyl; Pi-methylcyclopentadienylmanganese tricarbonyl; Tricarbonyl(2-methylcyclopentadienyl)manganese; Tricarbonyl(eta(5)-methylcyclopentadienyl)manganese; Tricarbonyl(methylcyclopentadienyl)manganese

> <TYPES>
Organic Compound; Amine; Manganese Compound; Organometallic; Pollutant; Food Toxin; Household Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205052D          

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.7679    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5089    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -5.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -3.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -5.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505   -5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845   -6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585   -5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -6.0479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0534   -7.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038   -4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133   -7.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4201   -6.2648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8016   -7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812   -6.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -7.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -6.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -5.1617    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9869   -7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -8.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -9.3122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0749   -8.5494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8841   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 34 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   2  23  -1  30  -1  37  -1  42  -1
M  CHG  1  43  -1
M  END
> <DATABASE_ID>
T3D1188

> <DATABASE_NAME>
t3db

> <SMILES>
[H+].[H+].[H+].[Mg++].CCC1=C(C)C2=CC3=NC(=CC4=NC(C(CCC([O-])=O)C4C)=C(CC([O-])=O)C4=NC(C=C1[N-]2)=C(C)C4=C([O-])[O-])C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O6.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2

> <INCHI_KEY>
InChIKey=UVOXKYYHMDAWNK-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.58935247165745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
618.232876738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H34MgN4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion trihydrogen 9-(2-carboxylatoethyl)-7-(carboxylatomethyl)-5-(dioxidomethylidene)-15-ethenyl-20-ethyl-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,6(24),7,11(23),12,14,16(22),17,19-decaen-21-ide

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
-4.852334208283422

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
618.962

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9672366531841186

> <JCHEM_PKA_STRONGEST_ACIDIC>
-14.75217240598046

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000897070752

> <JCHEM_POLAR_SURFACE_AREA>
172.69

> <JCHEM_REFRACTIVITY>
226.6081

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion trihydrogen 9-(2-carboxylatoethyl)-7-(carboxylatomethyl)-5-(dioxidomethylidene)-15-ethenyl-20-ethyl-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,6(24),7,11(23),12,14,16(22),17,19-decaen-21-ide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1188

> <NAME>
Chlorophyllin

> <CAS>
11006-34-1

> <SYNONYMS>
Chlorophyllin a

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Copper Compound; Organometallic; Food Toxin; Synthetic Compound

$$$$

  Mrv0541 02241205052D          

 27 24  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5504   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2648    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9793   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6938    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2856    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.8394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2091   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4946   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -3.8394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2198   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -3.4269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6488   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  3   1   2  13  -1  26  -1
M  END
> <DATABASE_ID>
T3D1193

> <DATABASE_NAME>
t3db

> <SMILES>
[Cu++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1

> <INCHI_KEY>
InChIKey=OCUCCJIRFHNWBP-IYEMJOQQSA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62268696442922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
453.030556491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22CuO14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
453.841

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.1081

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1193

> <NAME>
Copper gluconate

> <CAS>
527-09-3

> <SYNONYMS>
Bis(d-gluconato)copper; Bis(D-gluconato-O1,O2)copper; Chelates of copper gluconate; Copper D-gluconate (1:2); Copper di-d-gluconate; Copper gluconic acid; Copper(2+) D-gluconate, (1:2); Copper(II) gluconate; Copper(II)gluconate; Cupric gluconate; Cupric gluconate monohydrate; Gluconic acid, copper(2+) salt

> <TYPES>
Organic Compound; Copper Compound; Organometallic; Food Toxin; Household Toxin; Synthetic Compound

$$$$
