10007
  -OEChem-12071605592D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660   -2.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  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
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIQAAAADIqBGCAyAIBAAACAAiBCAAACAAAgBQAIiAAAAogIICKBkxGAIAAgkAAIiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)-2-methyl-propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-2-methyl-2-propanamine

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-2-methylpropan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)-2-methyl-propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZCKAMNXUHHNZLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
183.081

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
183.679

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=CC=C(C=C1)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=CC=C(C=C1)Cl)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
14130
  -OEChem-12071605552D

 33 33  0     1  0  0  0  0  0999 V2000
    4.5981    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACByhkAIyxoLABgCIACVSUACCCAAhIgAIiAEGbIgMNjbEsZuGeCjm9BHI6AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-ethoxyphenyl)-3-hydroxy-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-ethoxyphenyl)-3-hydroxybutanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-ethoxyphenyl)-3-hydroxybutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-ethoxyphenyl)-3-oxidanyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-N-p-phenetyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
LIAWQASKBFCRNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
223.121

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
223.272

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CC(C)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
10  13  8
11  14  8
12  13  8
12  14  8
8  10  8
8  11  8

$$$$
15250
  -OEChem-12071606092D

 30 30  0     0  0  0  0  0  0999 V2000
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isobutylphenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylpropyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
CYWFCPPBTWOZSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
192.115

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
192.258

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$
15376
  -OEChem-12071606252D

 52 56  0     1  0  0  0  0  0999 V2000
    6.4814    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -1.0344    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4814   -0.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493    0.4724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7493   -0.5276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6153    0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    0.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7493    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314   -2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1408   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    1.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    1.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.4422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    1.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    0.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -1.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -2.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -3.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -3.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    2.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -0.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -3.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956   -2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4944   -3.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    2.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 45  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  6  0  0  0
  7  9  1  0  0  0  0
  7 27  1  6  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFix8AAAHgAACAAADizBngYyyPMMFgCoAyTyTAKCgCAhAiAImCH4ZJgLYPLAkbGVYAhkgADbyAe42eOfgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXPRRQLKFXBCSJ-GIVPXCGWSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
354.194

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.45

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
54.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  5
15  19  8
18  19  8
18  22  8
19  23  8
22  24  8
23  25  8
24  25  8
5  18  8
5  9  8
6  12  6
7  27  6
9  15  8

$$$$
163093
  -OEChem-12071606102D

 29 28  0     0  0  0  0  0  0999 V2000
    2.7020    0.8660    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    4.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    5.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    6.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    6.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.2690    0.0000 H   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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAIAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAQCCAACCjBEgQ/kJbIEBCgQDBnZICAgCkRAqAJUKA4ZBCACIBASUAEBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopropylpyrimidin-2-amine;phosphoric acid

> <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid;N-propan-2-yl-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME>
phosphoric acid;N-propan-2-ylpyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phosphoric acid;N-propan-2-ylpyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isopropyl(2-pyrimidyl)amine;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11N3.H3O4P/c1-6(2)10-7-8-4-3-5-9-7;1-5(2,3)4/h3-6H,1-2H3,(H,8,9,10);(H3,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
CXEBHWXMQKIKPJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
235.072

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N3O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
235.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1=NC=CC=N1.OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1=NC=CC=N1.OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  15  8
7  12  8
7  13  8
8  12  8
8  14  8

$$$$
16538
  -OEChem-12071606122D

 48 50  0     1  0  0  0  0  0999 V2000
    6.2944   -4.2722    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7513    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4920    1.2375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893   -1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -2.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1777   -2.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    3.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    3.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -0.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    1.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298   -1.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -3.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7110   -3.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16538

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgIAAAAADC7BmCYyBoMABACAAiBCAACCCAAgJQAIiAAOjogNJiKFsxuEMCpkwBGKqAew0PMOpAABAAAQQABIAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_NAME>
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24ClNO2/c1-22-11-10-15-12-19(23-2)20(24-3)13-17(15)18(22)9-6-14-4-7-16(21)8-5-14/h4-5,7-8,12-13,18H,6,9-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YBCPYHQFUMNOJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
345.15

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.867

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C=C2C1CCC3=CC=C(C=C3)Cl)OC)OC

> <PUBCHEM_CACTVS_TPSA>
21.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.15

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  15  8
14  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  8  3
6  10  8
6  12  8

$$$$
216235
  -OEChem-12071606212D

 44 47  0     0  0  0  0  0  0999 V2000
    4.1756   -2.8173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    0.2300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.6094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875   -1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093    1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9093   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    1.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753    0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   -0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1712   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    0.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -0.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753    0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7753   -2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -1.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5063   -2.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    1.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -1.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -1.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320   -0.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    3.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -3.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 10 38  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  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 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABkAAAAAAAAAAAAAAAAAWJEgAAwAAAAAAAAAEgB8AAAHgYUQAAADA6F3iOyj5BQBAqtA6VyUnDDCJAkLFBomDk2z9tdJjqk9dqgNaJmwBku6UeIzPDOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-3-methyl-isoxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)-1-oxoethyl]-3-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)ethanoyl]thiophene-3-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chloro-3-methyl-isoxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHWXUGHIIBDVKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
454.006

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15ClN2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.896

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  28  8
12  14  8
12  17  8
14  21  8
15  16  8
15  23  8
17  19  8
19  20  8
20  21  8
23  25  8
26  27  8
27  28  8
3  16  8
3  25  8
9  11  8
9  26  8

$$$$
2313
  -OEChem-12071605522D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9889    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -3.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -4.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    1.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -2.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  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
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAICAAADAjhngYwzPIIBgCqAyTyTAKSDAAhogAY2CB8bJgNJqLE8d+OvCjmyBnL6AeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-benzylindazol-3-yl)oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[1-(phenylmethyl)-3-indazolyl]oxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-benzylindazol-3-yl)oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(phenylmethyl)indazol-3-yl]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-benzylindazol-3-yl)oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BYFMCKSPFYVMOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
282.1

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.299

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.1

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  13  8
12  14  8
13  14  8
15  17  8
16  18  8
17  20  8
18  20  8
4  5  8
4  6  8
5  9  8
6  11  8
6  8  8
8  12  8
8  9  8

$$$$
239062
  -OEChem-12071606572D

 49 51  0     1  0  0  0  0  0999 V2000
    4.5981    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 28  1  0  0  0  0
  3 49  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
239062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADAzhmAYyyILABgCIAqTSSAKCAAAlAgAIiIHIbMkIJjLAlbWOcQhk0AHI2YeY2eOeyAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[1-ethoxy-2-oxo-2-(4-phenylphenyl)ethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-ethoxy-2-oxo-2-(4-phenylphenyl)ethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[1-ethoxy-2-oxo-2-(4-phenylphenyl)ethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[1-ethoxy-2-oxidanylidene-2-(4-phenylphenyl)ethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[1-ethoxy-2-keto-2-(4-phenylphenyl)ethyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21NO4/c1-2-28-22(24-20-14-12-19(13-15-20)23(26)27)21(25)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-15,22,24H,2H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BPOMPTVRBWXZBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
375.147

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
375.424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)NC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  18  8
11  13  8
12  14  8
15  22  8
15  23  8
17  19  8
18  20  8
19  21  8
20  21  8
22  25  8
23  26  8
25  27  8
26  27  8
6  8  3
7  11  8
7  12  8
9  13  8
9  14  8

$$$$
2406
  -OEChem-12071605542D

 25 26  0     0  0  0  0  0  0999 V2000
    7.7331    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
282

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMABHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgYACAAACAaA0CAwB4AAAgiAACBCAAACAAAgLVAAiBoEC4gIJiKjExKAcAAkwBEomAeAQAAAACAAABCAKAAAQAAAIQBQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)thio]phenol

> <PUBCHEM_IUPAC_NAME>
2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,5-bis(chloranyl)-2-oxidanyl-phenyl]sulfanyl-4,6-bis(chloranyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichloro-6-[(3,5-dichloro-2-hydroxy-phenyl)thio]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

> <PUBCHEM_IUPAC_INCHIKEY>
JFIOVJDNOJYLKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
355.881

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6Cl4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.038

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
8  11  8
8  13  8
9  10  8
9  12  8

$$$$
2468
  -OEChem-12071605552D

 26 25  0     0  0  0  0  0  0999 V2000
    3.7320    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQDAAJAAAAgAAAAJAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-1-(diaminomethylene)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-1-(diaminomethylidene)guanidine

> <PUBCHEM_IUPAC_NAME>
2-butyl-1-(diaminomethylidene)guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[bis(azanyl)methylidene]-2-butyl-guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-1-(diaminomethylene)guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
XSEUMFJMFFMCIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
157.133

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
157.221

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN=C(N)N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN=C(N)N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
2482
  -OEChem-12071605583D

 29 29  0     0  0  0  0  0  0999 V2000
    1.2295    0.1188   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    2.2571   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -1.2569    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.6006    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -0.1710    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    0.5824   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.3483    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.4545   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    1.0644   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    1.2136    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.8522   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -0.6781    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.6410    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.4247   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -1.3517   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.0902    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.5908    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994    0.2831   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.3246    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    1.0501   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.8030    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -2.1171   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9500   -1.0181    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    2.2404    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -1.4501   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    1.2330    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -2.4526   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276   -2.2141   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6604   -0.7169    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2482

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
15
20
41
3
43
47
64
4
74
40
50
6
22
69
26
77
16
49
58
67
24
63
62
53
32
57
48
70
11
65
73
75
10
38
19
42
76
68
9
55
12
31
17
23
25
34
51
14
8
39
27
18
30
45
56
28
37
52
21
2
33
46
71
36
35
60
54
29
5
59
61
66
72
13
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
6 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000009B200000001

> <PUBCHEM_MMFF94_ENERGY>
37.6573

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10159698014681569634
10465860 250 17560801026409840824
10968037 39 18334860532706076262
11046707 91 18409446968875007888
12032990 46 18409167722796458732
12251169 10 18060418027818494148
13167823 11 18408884002153362562
13288520 33 18409449176182216983
13551218 46 18271246019554461838
13690532 89 18409730694488324239
13862211 1 18342737464157124439
14252887 29 17989215824073662222
17804303 29 18273497883407034329
17834072 33 18410858797987871828
1813 80 17968106291694363110
18186145 218 14851610998530919788
200 152 17603303731034923240
20281475 54 18337672035071718772
20645477 56 8430314645052814722
20767249 213 10735876175016196106
20828058 44 18273214175553485026
21267235 1 18410019844213228018
22485316 2 18408319965303949520
2297311 6 18130235869948326148
23402539 116 17846774109975305965
23463225 33 18411140233692529510
23559900 14 18270389607016860713
351380 180 7853570202186987630
351380 3 18260264127807735554
42 15 18342740715072314210
4214541 1 18340769252185330128
5104073 3 18271814574349904193
559249 180 18335415716841888978
7364860 26 18126568057260076032
83771 10 18407758140568773188

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
10.92
1.64
0.68
12.87
0.32
0
-5.75
1.62
-0.5
-0.11
-0.08
0
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.571

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
26602
  -OEChem-12071606012D

 35 35  0     0  0  0  0  0  0999 V2000
    2.8660   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  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
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADIqhmCIyCILABACIAiBCGAACAAAgBQAIiAAAAokIICKBkxGMIAAglAAIiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl N-[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl N-[1-(4-chlorophenyl)-2-methyl-propan-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]carbamic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18ClNO2/c1-4-17-12(16)15-13(2,3)9-10-5-7-11(14)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
TZWKUQDQKPYNLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
255.103

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
255.742

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)NC(C)(C)CC1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.103

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  15  8
14  15  8
9  10  8
9  11  8

$$$$
2788
  -OEChem-12071606002D

 18 19  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAEAgAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgIgCAAADA7DniQ8xvIIEgCgAzRnRASCgCAxZyAI2CA9bpgKJuLTk5OEcAhkwBHY2AeQwLAOACABAAIDEAAAQAIABAYgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-7-iodo-quinolin-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-7-iodo-8-quinolinol

> <PUBCHEM_IUPAC_NAME>
5-chloro-7-iodoquinolin-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-7-iodanyl-quinolin-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-7-iodo-quinolin-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

> <PUBCHEM_IUPAC_INCHIKEY>
QCDFBFJGMNKBDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
304.91

> <PUBCHEM_MOLECULAR_FORMULA>
C9H5ClINO

> <PUBCHEM_MOLECULAR_WEIGHT>
305.499

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1

> <PUBCHEM_CACTVS_TPSA>
33.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.91

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  8
4  13  8
4  6  8
5  6  8
5  8  8
5  9  8
6  7  8
7  10  8
8  11  8
9  12  8

$$$$
2898
  -OEChem-12071606032D

 51 53  0     0  0  0  0  0  0999 V2000
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  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
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 23  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABQAAAGgAAAAAADASAmAAyDoAABACIAiDSCAACCAAgIAAIiAAGCIgMJiKEMRqCOiCkwBEIqAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(4-acetoxyphenyl)-cyclohexylidene-methyl]phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(4-acetyloxyphenyl)-cyclohexylidene-methyl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-[(4-acetoxyphenyl)-cyclohexylidene-methyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVOUFPWUYJWQSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
364.167

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.441

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  16  8
13  15  8
13  17  8
14  19  8
15  18  8
16  21  8
17  20  8
18  23  8
19  22  8
20  23  8
21  22  8

$$$$
29321
  -OEChem-12071606252D

 54 57  0     0  0  0  0  0  0999 V2000
    6.9861   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -3.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426    1.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    2.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -2.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9861   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    2.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5555    1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    2.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    3.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    0.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -3.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891   -1.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058   -0.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    1.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274    2.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    2.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -4.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -4.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    4.4278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    3.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7291    1.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8677    2.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    2.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 20  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
 16 23  1  0  0  0  0
 16 37  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 26  2  0  0  0  0
 18 38  1  0  0  0  0
 19 25  2  0  0  0  0
 19 39  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHgAAAAAADgyBmAAyzoMABACIAiXSWACCCAAhIgAIiAEGbIgMJjLEtZuGOijkxDHI6AecyPCPoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[3-(4-acetoxyphenyl)-1-acetyl-2-oxo-indolin-3-yl]phenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxo-3-indolyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[4-[1-acetyl-3-(4-acetyloxyphenyl)-2-oxoindol-3-yl]phenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[3-(4-acetyloxyphenyl)-1-ethanoyl-2-oxidanylidene-indol-3-yl]phenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-[3-(4-acetoxyphenyl)-1-acetyl-2-keto-indolin-3-yl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21NO6/c1-16(28)27-24-7-5-4-6-23(24)26(25(27)31,19-8-12-21(13-9-19)32-17(2)29)20-10-14-22(15-11-20)33-18(3)30/h4-15H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JPGUEMQIAGJQSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
443.137

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
443.455

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2=CC=CC=C2C(C1=O)(C3=CC=C(C=C3)OC(=O)C)C4=CC=C(C=C4)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.137

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
12  19  8
13  17  8
13  18  8
14  21  8
15  22  8
16  23  8
17  24  8
18  26  8
19  25  8
21  22  8
23  27  8
24  28  8
25  27  8
26  28  8
9  11  8
9  14  8

$$$$
2950
  -OEChem-12071606052D

 26 28  0     0  0  0  0  0  0999 V2000
    4.6660    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeL6PSOgAABAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,8-dihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,8-bis(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,8-dihydroxy-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

> <PUBCHEM_IUPAC_INCHIKEY>
QBPFLULOKWLNNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
240.042

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
240.214

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
5  11  8
5  7  8
6  12  8
6  8  8
7  13  8
8  14  8

$$$$
31315
  -OEChem-12071606152D

 39 42  0     0  0  0  0  0  0999 V2000
    6.2619   -1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    2.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032    2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -0.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    2.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    2.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    1.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 23  1  0  0  0  0
  2 39  1  0  0  0  0
  3 24  1  0  0  0  0
  3 38  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31315

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHgAQCAAADgyBmAAwxoLAAgCIAiVSUACCAAAhIgAIiAEGbIgIJjLClZOEcAhk1BHI2AecyPCPoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-bis(4-hydroxyphenyl)indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-bis(4-hydroxyphenyl)-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3,3-bis(4-hydroxyphenyl)-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis(4-hydroxyphenyl)-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-bis(4-hydroxyphenyl)oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SJDACOMXKWHBOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
317.105

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.344

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  17  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  18  8
19  23  8
20  24  8
21  23  8
22  24  8
6  10  8
6  11  8
8  13  8
8  15  8
9  14  8
9  16  8

$$$$
31473
  -OEChem-12071605502D

 65 66  0     1  0  0  0  0  0999 V2000
    2.8660   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 49  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  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
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADRThmAYyDoMABACIAiDSCAACCAAkIAAAiAEOiMgPJzKENRqHMSInwBWaqYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(isopentyloxymethyl)-2-morpholino-ethyl] 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trimethoxybenzoic acid [1-(3-methylbutoxy)-3-(4-morpholinyl)propan-2-yl] ester

> <PUBCHEM_IUPAC_NAME>
[1-(3-methylbutoxy)-3-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(3-methylbutoxy)-3-morpholin-4-yl-propan-2-yl] 3,4,5-trimethoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trimethoxybenzoic acid [1-(isoamoxymethyl)-2-morpholino-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H35NO7/c1-16(2)6-9-29-15-18(14-23-7-10-28-11-8-23)30-22(24)17-12-19(25-3)21(27-5)20(13-17)26-4/h12-13,16,18H,6-11,14-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YOKPRDAUBGOISU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
425.241

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
425.522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  23  8
22  24  8
23  26  8
24  25  8
25  27  8
26  27  8
10  9  3

$$$$
3351
  -OEChem-12071606092D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045    1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2045   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7882    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2490    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEgBQAAAHgIAAAAADAbhmCcwDoMABACIAiFSEAKCCAAgJQAIiABOjogfZiKFsx+3OCrkxhGeqAew0BIOICABAAAAQABAQAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chloranylphenoxy)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenoxy)-1-(4-piperonylpiperazino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
BFUJHVVEMMWLHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
388.119

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
388.848

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  20  8
18  19  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
34870
  -OEChem-12071605492D

 52 54  0     0  0  0  0  0  0999 V2000
    2.8660   -4.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    1.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311    2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537    3.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    4.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551    2.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    5.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681    5.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716    5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    0.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    1.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751    4.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    4.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342    2.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.1493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049    3.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 52  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 49  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABgAAAAABQAAAHgAQCAAADCjBmAQwCILAAgCIAiDSCACCAAAgAAAIiIEIBIgIIDKAkRGEYAhkkACIiAeYyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylamino)heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylamino)heptanoic acid

> <PUBCHEM_IUPAC_NAME>
7-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylamino)heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-ylamino)heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e]cyclohepten-11-ylamino)enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ONNOFKFOZAJDHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
337.204

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.463

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
14  21  8
15  20  8
17  22  8
18  23  8
20  23  8
21  22  8
5  15  8
5  9  8
6  10  8
6  14  8
9  18  8

$$$$
35455
  -OEChem-12071606082D

 44 46  0     0  0  0  0  0  0999 V2000
    4.5744    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    2.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7746    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    2.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -2.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734    4.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    3.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    1.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3916    3.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -4.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  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
  5 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 44  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAIAAAADQiBkAAywIIAAACIAiVSUACCBAAhAgAaiAEAZIgIIDrI0ZGEIAhghADIyAcQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
4-(3-methylbut-2-enyl)-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-methylbut-2-enyl)-1,2-diphenyl-pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBBWCVQDXDFISW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
320.152

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.392

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  16  8
13  17  8
14  18  8
15  20  8
16  19  8
17  24  8
18  23  8
19  23  8
20  24  8
9  13  8
9  15  8

$$$$
35935
  -OEChem-12071606212D

 31 32  0     1  0  0  0  0  0999 V2000
    2.0000    1.1356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8644    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    2.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    2.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    2.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    2.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  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
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgIACAAADQrBmCQyyIMAAgCIAiTSSACCAAAhBwAIiAEIZogIIDLBl5HEYAhkwAHIyAeYyOCOiAAAIAAAABAQAABAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(3-pyrrolin-1-yl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
PIDSZXPFGCURGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
251.071

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
7  12  8
7  13  8
8  14  8
8  15  8
9  22  3

$$$$
3718
  -OEChem-12071606102D

 36 38  0     1  0  0  0  0  0999 V2000
    4.9889    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0116    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    0.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgAACAAADQjBmAQyyIMAAgCIAiXSWACCAAAlAgAIiAEIZMgIIDLAlZGEYQhkxgHIyYecyOCOiAAAAAAQAAAQAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1-oxoisoindolin-2-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-oxidanylidene-1H-isoindol-2-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1-ketoisoindolin-2-yl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
RJMIEHBSYVWVIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
281.105

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
281.311

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  20  3
12  15  8
13  16  8
14  18  8
17  19  8
18  19  8
6  14  8
6  7  8
7  17  8
8  12  8
8  13  8

$$$$
38409
  -OEChem-12071606232D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000    1.4588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.5520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    4.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    4.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABGAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgYACAAADAak2CKwD4AABgiMAqDSCAIDCIAkLFBIillGC8gNJjOlNx6COSCkwBErrYeIzODOIAAAIQABCARAAABCAAIQCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,3-dichloro-4-[oxo(thiophen-2-yl)methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-bis(chloranyl)-4-thiophen-2-ylcarbonyl-phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,3-dichloro-4-(2-thenoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
AGHANLSBXUWXTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
329.952

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8Cl2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
331.163

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.952

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
15  16  8
16  18  8
18  19  8
3  15  8
3  19  8
8  10  8
8  11  8
9  13  8
9  14  8

$$$$
40399
  -OEChem-12071606072D

 30 31  0     0  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJzaCFRKAcUEl4BUJmYeK7PTOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,3,4-tris(oxidanyl)phenyl]-[3,4,5-tris(oxidanyl)phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H

> <PUBCHEM_IUPAC_INCHIKEY>
XEDWWPGWIXPVRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
278.043

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10O7

> <PUBCHEM_MOLECULAR_WEIGHT>
278.216

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
510

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  17  8
13  16  8
14  19  8
15  20  8
16  18  8
17  18  8
19  20  8
8  11  8
8  14  8
9  12  8
9  13  8

$$$$
4472
  -OEChem-12071606132D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYAAAADADBmgQ8gJLqEACoAjF3VACCgCA1AiIa+KE4ZNgIIHrA1ZGEIQhglgDIyYcUgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazino]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[oxo(pyridin-4-yl)methyl]hydrazo]-N-(phenylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)-3-(2-pyridin-4-ylcarbonylhydrazinyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-3-(N'-isonicotinoylhydrazino)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NOIIUHRQUVNIDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
298.143

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.346

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.143

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  17  8
15  17  8
18  19  8
18  20  8
19  21  8
20  22  8
6  21  8
6  22  8

$$$$
4723
  -OEChem-12071606182D

 21 22  0     1  0  0  0  0  0999 V2000
    2.8954    0.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    1.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.0429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7044   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQAAAADBShmAIxAIJABACoAiFSNAICAAEgAAAIiAFACIkKJjKAtR2JMAAkwAEIqAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-phenyl-oxazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-phenyl-4-oxazolone

> <PUBCHEM_IUPAC_NAME>
2-amino-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-phenyl-2-oxazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NRNCYVBFPDDJNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
176.059

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
176.175

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2C(=O)N=C(O2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2C(=O)N=C(O2)N

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.059

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
5  6  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
4781
  -OEChem-12071606202D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4644    3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -2.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    0.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -1.5228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  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
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAIAAAADQiBkAAywIIAAACIACVSUACCBAAhAgAaiAEAZIgIIDrI0ZGEIAhghADIyAcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-butyl-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_NAME>
4-butyl-1,2-diphenylpyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-butyl-1,2-diphenyl-pyrazolidine-3,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VYMDGNCVAMGZFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
308.152

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.381

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  16  8
12  15  8
12  17  8
14  18  8
15  19  8
16  21  8
17  20  8
18  22  8
19  23  8
20  23  8
21  22  8

$$$$
5281052
  -OEChem-12071606112D

 33 34  0     1  0  0  0  0  0999 V2000
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAAAAAADBSggAICCAAABACIAiDSCAAACAAgIAAICAAAAEgIBAAAIQACEAAFwAAIoQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-cyclohexa-1,5-dien-1-ylvinyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(1-cyclohexa-1,5-dienyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-cyclohexa-1,5-dien-1-ylvinyl]-4-methoxy-2,3-dihydropyran-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
OMNGEVNATYFZGG-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
232.11

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.279

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=O)OC(C1)C=CC2=CCCC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=O)OC(C1)/C=C/C2=CCCC=C2

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  18  3

$$$$
5282517
  -OEChem-12071605462D

 74 77  0     1  0  0  0  0  0999 V2000
    7.6710    1.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    9.9358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4795    7.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0679    5.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5370    1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1710    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    7.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077    6.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    7.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    6.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8038    6.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    7.5450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7432    6.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7436    6.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    6.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5802    8.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4756    6.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3397    6.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8010    9.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3359    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9397    6.6568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    9.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9436    7.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510    5.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    8.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    6.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    8.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    8.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    6.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    6.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6053    5.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755    5.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   10.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7159    5.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335    4.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9559    5.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101    7.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9373    6.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5636    7.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9460    8.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236    7.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3419    6.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    5.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1149    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 45  1  0  0  0  0
  2 27  1  0  0  0  0
  3 40  1  0  0  0  0
  4 44  1  0  0  0  0
  5 25  2  0  0  0  0
  6 33  2  0  0  0  0
  7 32  2  0  0  0  0
  8 38  1  0  0  0  0
  8 70  1  0  0  0  0
  9 38  2  0  0  0  0
 10 74  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 53  1  0  0  0  0
 15 24  1  0  0  0  0
 15 29  2  0  0  0  0
 26 16  1  1  0  0  0
 16 32  1  0  0  0  0
 16 59  1  0  0  0  0
 17 29  1  0  0  0  0
 17 34  1  0  0  0  0
 17 36  1  0  0  0  0
 37 18  1  6  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  6  0  0  0
 21 48  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 39 62  1  0  0  0  0
 39 63  1  0  0  0  0
 39 64  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 65  1  0  0  0  0
 42 44  2  0  0  0  0
 42 68  1  0  0  0  0
 43 44  1  0  0  0  0
 43 69  1  0  0  0  0
 45 71  1  0  0  0  0
 45 72  1  0  0  0  0
 45 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vYBAAAAAAAAAAAAAGAAAAWAAAAA8WIEAAAAAAACBwAAAHwQQCAAADSzBmgyz+JPIEoKoAqf2fHCCgCklAiAJmKGoZNiIZP7I3bGUYYhstgLI2eeY2SKOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-[2,4-bis(fluoranyl)phenyl]-6-fluoranyl-4-oxidanylidene-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(1S,5R)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid;mesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25F3N6O5.CH4O3S/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28;1-5(2,3)4/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40);1H3,(H,2,3,4)/t10-,11-,14-,15+,20?;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYETUYYEVKNSHZ-RSUMCGCKSA-N

> <PUBCHEM_EXACT_MASS>
654.172

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29F3N6O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
654.618

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N.CS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N.CS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
654.172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  24  8
15  29  8
26  16  5
17  29  8
17  34  8
37  18  6
19  47  6
20  46  6
24  27  8
27  28  8
28  31  8
29  31  8
31  33  8
33  35  8
34  35  8
36  40  8
36  41  8
40  42  8
41  43  8
42  44  8
43  44  8

$$$$
53359
  -OEChem-12071606242D

 38 39  0     0  0  0  0  0  0999 V2000
    5.4747    1.3392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.1853    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437    3.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763    2.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858    2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    0.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5770    4.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHwQACAAADATB2BYyDsMABgCMAiDSCACCCAAgIAgIiACODIgOJiKEsTuEMChkwBGYqAeQwPAOoAADAAAYAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[6-methoxy-5-(trifluoromethyl)-1-naphthalenyl]-sulfanylidenemethyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]carbothioyl-methyl-amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methyl-amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LUBHDINQXIHVLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
357.065

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14F3NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.347

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
11  16  8
12  14  8
13  18  8
14  18  8
15  19  8
16  19  8
9  10  8
9  11  8
9  13  8

$$$$
5354
  -OEChem-12071606222D

 58 58  0     1  0  0  0  0  0999 V2000
    3.7320   -5.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQCAAADDzl2AayAYLAAgiAAiBCAAACAAAgCBAIiJgICIgKNiKgkRGEcAAk0AG4mAeQwKAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isopropylsulfanylphenyl)-2-(octylamino)propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol

> <PUBCHEM_IUPAC_NAME>
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(isopropylthio)phenyl]-2-(octylamino)propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFCDFTHTSVTWOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
337.244

> <PUBCHEM_MOLECULAR_FORMULA>
C20H35NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
337.566

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
9  2  3
4  12  3

$$$$
5365247
  -OEChem-12071606582D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHABAAAABrADBGgQ+gJMIEACgAjBnRACCgCAxAiQI2CA4ZLgIIOLAkZGEIAhggADIyhcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine

> <PUBCHEM_IUPAC_NAME>
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-yl-prop-2-en-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-3-(4-bromophenyl)-3-(3-pyridyl)allyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-

> <PUBCHEM_IUPAC_INCHIKEY>
OYPPVKRFBIWMSX-SXGWCWSVSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
316.058

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17BrN2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C/C=C(/C1=CC=C(C=C1)Br)\C2=CN=CC=C2

> <PUBCHEM_CACTVS_TPSA>
16.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
13  18  8
15  17  8
16  17  8
18  19  8
3  14  8
3  19  8
7  10  8
7  9  8
8  13  8
8  14  8
9  15  8

$$$$
54897
  -OEChem-12071605472D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.4446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019   -0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -0.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    2.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    1.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    2.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    2.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    3.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721    2.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -3.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54897

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgIAAAAADArBnyQ/sJ8MGACoAzd3dACCgC0xF6AJ2CE4dpiIaPrB35HUIAhohgLIyCcciICOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-chloro-2-(4-chlorophenyl)-3-imidazo[1,2-a]pyridinyl]-N,N-dipropylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-chloranyl-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JRTIDHTUMYMPRU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.8

> <PUBCHEM_EXACT_MASS>
403.122

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
404.335

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
37.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
16  23  8
16  24  8
17  21  8
18  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  15  8
5  17  8
5  7  8
6  12  8
6  15  8
7  12  8

$$$$
60464
  -OEChem-12071606222D

 50 53  0     1  0  0  0  0  0999 V2000
    6.3301   -1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    2.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -2.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685   -2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884   -2.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -2.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691   -2.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -2.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  4 50  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  1  0  0  0
 15 35  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 47  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmAwCyIPAAgCIAoTWSACCAAAlAAAAiIEIRMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-bis(fluoranyl)-4-oxidanylidene-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazino]-6,8-difluoro-4-keto-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+

> <PUBCHEM_IUPAC_INCHIKEY>
DZZWHBIBMUVIIW-DTORHVGOSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
392.166

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.407

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F

> <PUBCHEM_CACTVS_TPSA>
98.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  8
13  21  8
14  26  5
15  27  5
18  21  8
18  24  8
19  23  8
20  22  8
20  25  8
22  24  8
23  25  8
6  13  8
6  19  8

$$$$
65869
  -OEChem-12071606062D

 43 44  0     0  0  0  0  0  0999 V2000
    3.0000   -6.2280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    4.9744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    3.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413    4.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6236    4.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    5.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    4.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    4.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.3546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    3.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    3.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    5.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5868    6.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    5.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    5.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    4.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  2  0  0  0  0
  9 19  1  0  0  0  0
  9 25  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 26  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65869

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABgEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHARQQAABqAjFVgSxkZJIEAqkASRjZHBC8LlhCjwIiJwQIKiIICKgERCAIAAggAIoijcAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromophenyl)sulfonyl-N'-[2-[(2-guanidinothiazol-4-yl)methylsulfanyl]ethyl]formamidine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-4-thiazolyl]methylthio]ethyl]methanimidamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[2-[[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N-(4-bromophenyl)sulfonyl-methanimidamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-brosyl-N'-[2-[(2-guanidinothiazol-4-yl)methylthio]ethyl]formamidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ZQHFZHPUZXNPMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
475.976

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17BrN6O2S3

> <PUBCHEM_MOLECULAR_WEIGHT>
477.414

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1S(=O)(=O)NC=NCCSCC2=CSC(=N2)N=C(N)N)Br

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
13  17  8
16  20  8
17  21  8
19  24  8
20  23  8
21  23  8
4  24  8
4  25  8
9  19  8
9  25  8

$$$$
68723
  -OEChem-12071605512D

 68 72  0     0  0  0  0  0  0999 V2000
   14.0766    3.5103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948    4.8720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7149    3.1285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.2480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.9801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118    0.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    2.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410    3.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -2.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -5.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8924    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692    4.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012    4.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4729    3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5896    5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331    4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3215    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2048    4.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963    1.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    4.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2622    4.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    4.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    2.3801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    3.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    2.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813    1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4801    3.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    5.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8548    5.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -1.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    0.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856   -2.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -3.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -0.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791   -1.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -4.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 59  1  0  0  0  0
 12 32  2  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  2  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 36  1  0  0  0  0
 31 60  1  0  0  0  0
 32 37  1  0  0  0  0
 33 39  1  0  0  0  0
 33 61  1  0  0  0  0
 34 40  2  0  0  0  0
 34 62  1  0  0  0  0
 35 41  2  0  0  0  0
 35 63  1  0  0  0  0
 36 39  2  0  0  0  0
 36 65  1  0  0  0  0
 37 38  2  0  0  0  0
 37 64  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68723

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
881

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7scAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAQAAAADAjhnhY8yPPIFACoAzT3TACCgCA1AiAI2CE4bNgKZvrA9dmXNYhm0AHY6ceYyOCOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)-4-quinolyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[7-(trifluoromethyl)-4-quinolinyl]amino]benzoic acid 2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl ester

> <PUBCHEM_IUPAC_NAME>
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[7-(trifluoromethyl)-4-quinolyl]amino]benzoic acid 2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
NWGGKKGAFZIVBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
588.196

> <PUBCHEM_MOLECULAR_FORMULA>
C30H26F6N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
588.554

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
57.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
588.196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  32  8
12  41  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
27  28  8
27  31  8
28  33  8
29  30  8
29  35  8
30  32  8
30  34  8
31  36  8
32  37  8
33  39  8
34  40  8
35  41  8
36  39  8
37  38  8
38  40  8

$$$$
71467
  -OEChem-12071606192D

 26 26  0     1  0  0  0  0  0999 V2000
    2.8660   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
113

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAACCzhkAYyBoBiBACAACBCAAACCAAgIAIYqIAGCIgOJiKEMRqDOCCk0BEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-2-phenoxy-ethyl)hydrazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenoxypropan-2-ylhydrazine

> <PUBCHEM_IUPAC_NAME>
1-phenoxypropan-2-ylhydrazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenoxypropan-2-yldiazane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-methyl-2-phenoxy-ethyl)hydrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNEXFJFTGQBXBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
166.111

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
166.224

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC1=CC=CC=C1)NN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(COC1=CC=CC=C1)NN

> <PUBCHEM_CACTVS_TPSA>
47.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
4  13  3
7  8  8
7  9  8
8  10  8
9  11  8

$$$$
71900
  -OEChem-12071606142D

 26 27  0     0  0  0  0  0  0999 V2000
    4.4411    3.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8424    2.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.9672    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.3807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  4   1  -1   3  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAEAAAACAjBEwQ/8JccUAChADZnZwCCgC0xEqApyAAYdIqIaGLAmZGUIAhogILIyCcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

> <PUBCHEM_IUPAC_NAME>
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-nitro-1-(4-nitrophenyl)imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMTBSNPBIGRZBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
248.055

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
248.198

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  16  8
13  17  8
16  18  8
17  18  8
5  10  8
5  11  8
6  10  8
6  14  8
9  12  8
9  13  8

$$$$
9574101
  -OEChem-12071606582D

 69 71  0     1  0  0  0  0  0999 V2000
    8.0000   -3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909   -1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    6.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.9550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    0.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    5.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    5.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5000   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0000   -6.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -1.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -4.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -3.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -5.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -6.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -4.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -4.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -1.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -6.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9750   -6.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750   -5.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -7.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -6.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -3.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -5.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -5.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    0.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029    0.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014    0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -5.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    5.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938    4.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    6.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 69  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
 12  7  1  1  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 55  1  0  0  0  0
  9 34  1  0  0  0  0
  9 67  1  0  0  0  0
  9 68  1  0  0  0  0
 10 34  2  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
 11 35  1  0  0  0  0
 12 21  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  1  0  0  0
 17 41  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 33  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9574101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAABYAAAAAAAwYAAAAAAAAAABAAAAHgAUCAAADSjhmAYzCIPQBACoAiPyOACCAAAgAAAIiIGoBJgKYLKAkTGXIAhglgCYiAcciICOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxo-ethyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(1R)-2-[(2S)-2-[[[4-[(Z)-amino(hydroxyimino)methyl]phenyl]methylamino]-oxomethyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxidanylidene-ethyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1R)-2-[(2S)-2-[[4-[(Z)-aminocarbohydroximoyl]benzyl]carbamoyl]azetidin-1-yl]-1-cyclohexyl-2-keto-ethyl]amino]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXIBCJHYVWYIKI-PZJWPPBQSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
473.264

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
473.574

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  22  5
26  27  8
26  28  8
27  30  8
28  31  8
30  32  8
31  32  8
12  7  5

$$$$
