# compounds

name: L05
definition_checksum: a7750c36bc57a239d0e9e0c903eb361a
format: sdf
definition:
L05
  Mrv0541 02241213502D          

 29 32  0  0  0  0            999 V2000
   -2.7748    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.8816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08063

> <SMILES>
COC1=CC=C(NC2=C(C(=O)N(CC3=CC=CC=C3)C2=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3

> <INCHI_KEY>
InChIKey=HLZMYWLMBBLASX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.63579047935288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738307004

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
384.4272

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71784171407076

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096534666553917

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
113.73390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenylpyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE

$$$$


name: L09
definition_checksum: b3330e8cbcde1ba4e1b16531b5d98f3c
format: sdf
definition:
L09
  Mrv0541 02241213502D          

 28 30  0  0  0  0            999 V2000
   -2.8092    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -0.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -0.2711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -3.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4767    1.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08064

> <SMILES>
CC(C)(C)C1=NNC(NC(=O)NC2=CC=C(Cl)C(COC3=CC=CN=C3)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)

> <INCHI_KEY>
InChIKey=NTMADESEDXKNFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10542764602881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.14620268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.396210859

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
399.874

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.476092984387197

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.571129149305838

> <JCHEM_PKA_STRONGEST_BASIC>
4.78439677729014

> <JCHEM_POLAR_SURFACE_AREA>
91.92999999999999

> <JCHEM_REFRACTIVITY>
111.0111

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-tert-butyl-2H-pyrazol-3-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA

$$$$


name: L0D
definition_checksum: 7914557e3b33019f0c132a1c304e07cc
format: sdf
definition:
L0D
  Mrv0541 02241213502D          

 14 16  0  0  0  0            999 V2000
   -2.6278    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -0.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08065

> <SMILES>
N1C=CC(=N1)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)

> <INCHI_KEY>
InChIKey=IYTGPPNUOLLGBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.490439866977432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.074896276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9743085659999995

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
184.1973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.366228014383502

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237147082005523

> <JCHEM_PKA_STRONGEST_BASIC>
4.030071254719114

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
63.38550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-pyrazol-3-yl)-1H-benzimidazole

$$$$


name: L0H
definition_checksum: 8548cb545b45bb9bc1f6dbe2dfdb46dd
format: sdf
definition:
L0H
  Mrv0541 02241213502D          

 23 26  0  0  0  0            999 V2000
   15.1047    3.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457    3.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062    5.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4908    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8007    4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    5.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703    5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992    5.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0703    4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    4.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8076    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6146    2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8695    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5105    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2556    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08066

> <SMILES>
O=C(NC1=CNN=C1C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)

> <INCHI_KEY>
InChIKey=FPKSFXFWECAIBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01277095383322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.112010063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.066193371666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
303.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.153527925144616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.923797230748463

> <JCHEM_PKA_STRONGEST_BASIC>
3.817456267441444

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
98.91900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE

$$$$


name: L0I
definition_checksum: 551272c7e9c3739b8ee99981d4bb431c
format: sdf
definition:
L0I
  Mrv0541 02241213502D          

 28 32  0  0  0  0            999 V2000
   -3.3887   -1.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268   -2.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0693    0.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -0.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.9867    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8672    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 28  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 27  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08067

> <SMILES>
O=C(NC1CC1)NC1=CNN=C1C1=NC2=CC=C(C[NH+]3CCOCC3)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1

> <INCHI_KEY>
InChIKey=LOLPPWBBNUVNQZ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.541582482003676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
382.199148047

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H24N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.2906103173333348

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
382.4396

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.07680275990963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.824330384321494

> <JCHEM_PKA_STRONGEST_BASIC>
6.911297426629655

> <JCHEM_POLAR_SURFACE_AREA>
112.16

> <JCHEM_REFRACTIVITY>
127.66719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-3H-1,3-benzodiazol-5-yl)methyl]morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

$$$$


name: L11
definition_checksum: a3cc644471d7620e270cefc58dcf92a3
format: sdf
definition:
L11
  Mrv0541 02241213502D          

 33 36  0  0  0  0            999 V2000
    1.8919    3.6672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    5.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    0.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064   -2.5203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -2.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1775   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -2.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  0  0  0  0
 21 32  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 24 33  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08068

> <SMILES>
[H][C@@]1(F)C[C@]([H])(CC(=C1)C(=O)NC1=CC=C(Cl)C(COC2=CN=CC=C2)=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1

> <INCHI_KEY>
InChIKey=YQJVDUKATDECHF-ICSRJNTNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90433234562818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
445.156847593

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8190344593333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
445.914

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.166677247353231

> <JCHEM_PKA_STRONGEST_BASIC>
7.428289015585382

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
118.97339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-

$$$$


name: L13
definition_checksum: 05d991c1c09c87d526b885e27d43ded4
format: sdf
definition:
L13
  Mrv0541 02241213502D          

 14 15  0  0  0  0            999 V2000
    1.5290    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -0.2780    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08069

> <SMILES>
CC1=CC=CC=C1C1=NNC(=S)N1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4S/c1-6-4-2-3-5-7(6)8-11-12-9(14)13(8)10/h2-5H,10H2,1H3,(H,12,14)

> <INCHI_KEY>
InChIKey=CUEYNOAJNUCBAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.474255869918057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
206.06261703

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4011313023333334

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
206.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.504927930170004

> <JCHEM_PKA_STRONGEST_BASIC>
3.3325860140759214

> <JCHEM_POLAR_SURFACE_AREA>
53.65

> <JCHEM_REFRACTIVITY>
61.35230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-(2-methylphenyl)-2H-1,2,4-triazole-3-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOLE-3-THIONE

$$$$


name: L15
definition_checksum: f9fe0c04ce5b77ffdc9adeee59112c06
format: sdf
definition:
L15
  Mrv0541 02241213502D          

 15 16  0  0  0  0            999 V2000
    2.8670   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -1.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -1.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08070

> <SMILES>
CC1=NNC=C1C1=CC=C(CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=ILTOXASLQDKYJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.158177306937322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
201.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4704549799999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
201.2676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.43792964531513

> <JCHEM_PKA_STRONGEST_BASIC>
9.769861339662434

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
62.70150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

$$$$


name: L18
definition_checksum: e5218cdbea359b6853b339a8c510e7bc
format: sdf
definition:
L18
  Mrv0541 02241213502D          

 22 23  0  0  0  0            999 V2000
  -15.4861  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.4861  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2005  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9150  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.9150  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6295  -17.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3439  -17.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0584  -17.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0584  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3439  -16.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6295  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3426  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282  -15.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6282  -16.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3426  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -16.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.7716  -16.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7716  -15.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -15.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9918  -15.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4093  -15.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0571  -16.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 11  1  0  0  0  0
  4 21  1  1  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 19  1  0  0  0  0
 16 22  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08071

> <SMILES>
[H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1

> <INCHI_KEY>
InChIKey=UEEAJOUBQAEABH-JZXOWHBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.415907216037404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
259.229999933

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.021181177333333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MASS>
259.4296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.020002831599337

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
84.06809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

$$$$


name: L1R
definition_checksum: cfa42e43a3b6e3c688361517fde6179f
format: sdf
definition:
L1R
  Mrv0541 02241213502D          

 25 26  0  0  0  0            999 V2000
   16.5893    9.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038    7.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    7.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    6.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    5.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459    5.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    4.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314    4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    2.2157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3025    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    3.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    0.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3025    4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    4.6907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    6.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08072

> <SMILES>
CC(C)OC1=CC(NC(=O)C2=CC(Cl)=C(OCCN)C(Cl)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=AYKUIRSGEMLIFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36265355611407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.08509793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-3,5-dichloro-N-[3-(propan-2-yloxy)phenyl]benzamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9342766136666665

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
383.269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.630514469034303

> <JCHEM_PKA_STRONGEST_BASIC>
9.277716056328988

> <JCHEM_POLAR_SURFACE_AREA>
73.58

> <JCHEM_REFRACTIVITY>
101.2447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethoxy)-3,5-dichloro-N-(3-isopropoxyphenyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE

$$$$


name: L20
definition_checksum: 8adf8df05f6fbee5de9bfdef99784dbb
format: sdf
definition:
L20
  Mrv0541 02241213512D          

 31 35  0  0  0  0            999 V2000
    0.1093   -2.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -4.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -4.9178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -4.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -2.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0919    0.5448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6439    1.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5149    2.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1836    2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4691    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    0.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 31  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08073

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=YWTBGJGMTBHQTM-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51276478778847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
397.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.074239103333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
397.4723

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.108224690835918

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17250946954843

> <JCHEM_PKA_STRONGEST_BASIC>
9.235385174582946

> <JCHEM_POLAR_SURFACE_AREA>
92.60999999999999

> <JCHEM_REFRACTIVITY>
118.18120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

$$$$


name: L21
definition_checksum: ca1a5491d2510b9066c21fd2343eba6b
format: sdf
definition:
L21
  Mrv0541 02241213512D          

 15 16  0  0  0  0            999 V2000
    0.6472    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -2.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -1.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -1.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08074

> <SMILES>
CC(C)=CCN1C=NC(N)=C2N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

> <INCHI_KEY>
InChIKey=BEPGTHDUUROBHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.80005985610817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
203.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
1.0539094253333332

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
203.2437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.17627205869357

> <JCHEM_PKA_STRONGEST_BASIC>
3.927264309750442

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
60.6142

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methylbut-2-en-1-yl)purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine

$$$$


name: L22
definition_checksum: c414817f60c796e7e4af02959c9234b7
format: sdf
definition:
L22
  Mrv0541 02241213512D          

 13 14  0  0  0  0            999 V2000
    0.7116    2.2996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.9896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -1.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -0.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08075

> <SMILES>
NC1=NC(=CS1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N5S/c8-6-10-2-1-4(11-6)5-3-13-7(9)12-5/h1-3H,(H2,9,12)(H2,8,10,11)

> <INCHI_KEY>
InChIKey=FHERIFNAOMUFRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89334107642562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
193.042215939

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.8326383686666663

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
193.229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.714199645654542

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.08353010282962

> <JCHEM_PKA_STRONGEST_BASIC>
2.9383256347862377

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
51.142999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine

$$$$


name: L23
definition_checksum: 7f08cbda0cb00074989f79e95b1dbb6e
format: sdf
definition:
L23
  Mrv0541 02241213512D          

 22 24  0  0  0  0            999 V2000
   -0.5957    2.9452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8332    0.4702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    0.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222   -1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -2.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08076

> <SMILES>
CC1=NC(=CN1CC1=C(Cl)C=CC=C1Cl)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)

> <INCHI_KEY>
InChIKey=CKSSZTMRRVJNNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.06647407731636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.054800855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.4793547806666663

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
334.203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.294358040274677

> <JCHEM_PKA_STRONGEST_BASIC>
3.8468199784627037

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
88.27529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[(2,6-dichlorophenyl)methyl]-2-methylimidazol-4-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

$$$$


name: L35
definition_checksum: e4c29eb07f961ce7fae50fa172d7cb6e
format: sdf
definition:
L35
  Mrv0541 02241213512D          

 25 26  0  0  0  0            999 V2000
    1.1887   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -3.7704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.7704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08077

> <SMILES>
CC(C)(OC1=CC=C(NC(=O)NC2=CC(Cl)=CC(Cl)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

> <INCHI_KEY>
InChIKey=OYJPTSMWFKGZJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62086367845393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
382.048712424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.648586684666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
383.226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.363697749566942

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3841183635678487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410402948013055

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
97.41739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID

$$$$


name: L41
definition_checksum: b34c788ed382180a82380cf9881e315d
format: sdf
definition:
L41
  Mrv0541 02241213512D          

 29 30  0  0  0  0            999 V2000
   -2.8631   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106    1.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9 13  1  0  0  0  0
 10  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
 22 20  1  0  0  0  0
 22 24  2  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08078

> <SMILES>
CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=HBBVCKCCQCQCTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.838829246953004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.167853186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.146536855333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
402.4376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.417632480748944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277506591894602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9457001873258237

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
107.1135

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

$$$$


name: L5G
definition_checksum: f556ad8bc343808ef44f3226ec35328a
format: sdf
definition:
L5G
  Mrv0541 02241213512D          

 29 33  0  0  0  0            999 V2000
    0.5699   -1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1445   -1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7134   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
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  3  6  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08079

> <SMILES>
COC1=CC2=NC=CC(OCC3=NN=C4C=CC(=NN34)C3=CC=CC=C3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

> <INCHI_KEY>
InChIKey=HEAIZQNMNCHNFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.71961055016608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
383.138224813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methoxy)quinoline

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3655483416666674

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
383.4027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.171129184804966

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
119.54130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methoxy)quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

$$$$


name: LAB
definition_checksum: cc396ed78dd4a5117662beb6057d97cc
format: sdf
definition:
LAB
  Mrv0541 02241213512D          

 31 33  0  0  0  0            999 V2000
   -3.7374   -1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6431   -0.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6072   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2989    0.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0197    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5914   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  7  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4 28  1  1  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  6  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 17 31  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08080

> <SMILES>
[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@@]2([H])C[C@@]([H])(CC[C@]([H])(C)\C=C/CC\C(C)=C/C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1

> <INCHI_KEY>
InChIKey=NSHPHXHGRHSMIK-JRIKCGFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.784872409531836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.176643733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
3.786867211333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
395.513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.529527738377968

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35724168130329

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692446225

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
105.6425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LATRUNCULIN B

$$$$


name: LAE
definition_checksum: 9ab4bc42d2910384844f9e7d168f419c
format: sdf
definition:
LAE
  Mrv0541 02241213512D          

 18 18  0  0  0  0            999 V2000
   -2.3769   -0.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4632   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08081

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=FXCMGCFNLNFLSH-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.362672048514874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
241.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1737519959999998

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
241.2836

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.352985817624752

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.31127980842936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910333054207714

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
61.1831

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE

$$$$


name: LAZ
definition_checksum: e368eeea455c933fdf38809325e3d935
format: sdf
definition:
LAZ
  Mrv0541 02241213512D          

 13 13  0  0  0  0            999 V2000
   -0.0081   -1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -0.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    1.1191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08082

> <SMILES>
OCCNC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)

> <INCHI_KEY>
InChIKey=GBARCMIFTACERW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.999158041534212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
199.040006276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2-hydroxyethyl)benzamide

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9615048403333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
199.634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.595741903239816

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.662886384959666

> <JCHEM_PKA_STRONGEST_BASIC>
-0.919796866537215

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.1302

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-N-(2-hydroxyethyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE

$$$$


name: LC1
definition_checksum: c8b982d56af93e19994db969c58ff774
format: sdf
definition:
LC1
  Mrv0541 02241213512D          

 18 20  0  0  0  0            999 V2000
   -2.4423   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -0.2077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    0.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -0.6202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08083

> <SMILES>
NS(=O)(=O)C1=CC=C2NC(=NC2=C1)C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)

> <INCHI_KEY>
InChIKey=KGMVTZZDGKDTEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.259615111381414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.0088669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N4O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.9349481240000002

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
280.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.109925520622038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.286808106019661

> <JCHEM_PKA_STRONGEST_BASIC>
2.6671056901888037

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
77.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide

$$$$


name: LDT
definition_checksum: 5ce290e291e25943a0d36cf6f6688ad3
format: sdf
definition:
LDT
  Mrv0541 02241213512D          

 24 25  0  0  0  0            999 V2000
   -1.3563    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -4.3024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.8851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -1.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    0.6476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -3.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871    3.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    2.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08084

> <SMILES>
OC(=O)COC1=CC(F)=CC=C1C(=S)NCC1=CC=C(Br)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)

> <INCHI_KEY>
InChIKey=JCZUIWYXULSXSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.97641746843019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.968933002

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12BrF2NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.036373418333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
416.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.779647652019392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.298000411483506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9950518857943003

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
93.24

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IDD594

$$$$


name: LEG
definition_checksum: bb77c05fd6a17f9bdd9ff78e99977106
format: sdf
definition:
LEG
  Mrv0541 02241213512D          

 16 16  0  0  0  0            999 V2000
   -4.2176   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08085

> <SMILES>
CCCCCCC1=CC=C(C=C1)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3

> <INCHI_KEY>
InChIKey=IINHTEWASPUCMH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00890805385103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
216.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hexylphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.023451056

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
216.3187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.15326502785433

> <JCHEM_PKA_STRONGEST_BASIC>
-7.251292422085006

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.1547

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hexylphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

$$$$


name: LEH
definition_checksum: 46afb58b50c639f4cded730c5b8fe507
format: sdf
definition:
LEH
  Mrv0541 02241213512D          

 28 28  0  0  0  0            999 V2000
   -2.5814    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -0.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -0.1310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7250   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1541   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4395    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250    1.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    1.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7466   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4  3  1  1  0  0  0
  4  9  1  0  0  0  0
  4 28  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08086

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)CCCCCCCCCCCN1C=CN=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=PSJOKLGFODYIHJ-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11694473411144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
379.283492065

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H37N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[12-(1H-imidazol-1-yl)dodecanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.4849023681779188

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
379.5368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.735189897058103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.261443021608624

> <JCHEM_PKA_STRONGEST_BASIC>
6.790816295436919

> <JCHEM_POLAR_SURFACE_AREA>
84.22000000000001

> <JCHEM_REFRACTIVITY>
107.22749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[12-(imidazol-1-yl)dodecanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine

$$$$


name: LG7
definition_checksum: 9b38df98b337dc387da8427974a3525b
format: sdf
definition:
LG7
  Mrv0541 02241213512D          

 25 28  0  0  0  0            999 V2000
    2.7292    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    1.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0474    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    2.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    1.8091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0067    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    2.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 22  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 23  3  0  0  0  0
 10 19  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08087

> <SMILES>
[H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=CC=C(C#N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=NHBIWLQQJPSMNP-CABCVRRESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.886299714383547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
307.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9707191986666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
307.3034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.054786496425912

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.262948149090503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1009928569726988

> <JCHEM_POLAR_SURFACE_AREA>
84.64

> <JCHEM_REFRACTIVITY>
81.3931

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE

$$$$


name: LGB
definition_checksum: 1dcae9f95fb51fc727f3e132408b0e5b
format: sdf
definition:
LGB
  Mrv0541 02241213512D          

 27 29  0  0  0  0            999 V2000
   -1.4177   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4177   -1.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9026   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -1.5549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4065    0.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    2.4769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726   -2.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    1.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -3.1242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.5945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -2.0846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -1.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  1  0  0  0
  4  3  1  0  0  0  0
  4 18  1  1  0  0  0
  4 26  1  6  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  1  0  0  0
  8 27  1  6  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  2  0  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  3  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08088

> <SMILES>
N#CC1=CC=C(\N=C2/O[C@@]([H])(C(F)(F)F)[C@]3([H])[C@](O)([H])CCN23)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/b21-14-/t10-,12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=KALFKWQLCWAXJO-RNSKTZJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.93934224104816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.064838997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13ClF3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-hexahydropyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.349214382

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
359.731

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35017958956189

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43406476768071

> <JCHEM_PKA_STRONGEST_BASIC>
4.56152786168509

> <JCHEM_POLAR_SURFACE_AREA>
68.85

> <JCHEM_REFRACTIVITY>
82.54340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-2-chloro-3-methylbenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile

$$$$


name: LGD
definition_checksum: 7697f2f25587258642d713e70cc68881
format: sdf
definition:
LGD
  Mrv0541 02241213512D          

 26 27  0  0  0  0            999 V2000
   -0.2014    3.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    0.7359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    1.0378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.8628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.6931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.3911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    0.4339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.0214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    4.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08089

> <SMILES>
FC(F)(F)CN(CC(F)(F)F)C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

> <INCHI_KEY>
InChIKey=ULBPQWIGZUGPHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.986218415434482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.057116765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9F9N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.279200371666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
392.2197

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.431078452080378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1612247846027155

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
75.82250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE

$$$$


name: LGS
definition_checksum: ab1beadbb54159ed32ca3843d2d956d9
format: sdf
definition:
LGS
  Mrv0541 02241213512D          

 27 28  0  0  0  0            999 V2000
   -2.4449    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1478    1.1942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3228    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    1.6358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0588    2.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    0.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5687    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4646   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    1.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    2.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    1.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808    0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08090

> <SMILES>
[H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=QJILQIWQVOAQBB-KRIYVDMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58926617380545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
316.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9526879419999992

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
316.3932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.068231880495883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.162710506635081

> <JCHEM_PKA_STRONGEST_BASIC>
2.5197083403241463

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
80.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

$$$$


name: LI2
definition_checksum: 1dc7acb805e03908abcbdf302ee51f69
format: sdf
definition:
LI2
  Mrv0541 02241213512D          

 33 37  0  0  0  0            999 V2000
    2.2219    1.9595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -1.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    3.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08091

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=C(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

> <INCHI_KEY>
InChIKey=HIUFYIOMUILESI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1547118139375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
444.196154269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H25FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.514828223

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
444.5007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.629640906684287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.25160550713405

> <JCHEM_PKA_STRONGEST_BASIC>
5.671551636045055

> <JCHEM_POLAR_SURFACE_AREA>
70.25

> <JCHEM_REFRACTIVITY>
128.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

$$$$


name: LI3
definition_checksum: 387c431878bf6e065d5dc8737d1aa70a
format: sdf
definition:
LI3
  Mrv0541 02241213512D          

 25 28  0  0  0  0            999 V2000
    1.0514    2.5221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1948   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08092

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=CC2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)

> <INCHI_KEY>
InChIKey=VMLSXFMXUNVCSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82442180325958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.13830504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1961379579999996

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
339.3635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.846035973388947

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.282155176961483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7323878648965803

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
96.3975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE

$$$$


name: LI4
definition_checksum: 46f32935383bc522d0c1aa7142e4cedd
format: sdf
definition:
LI4
  Mrv0541 02241213512D          

 19 21  0  0  0  0            999 V2000
    0.0175   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0175    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -2.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08093

> <SMILES>
NC1=C(OCC2=CC=CC3=CC=CC=C23)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)

> <INCHI_KEY>
InChIKey=SZANYTFSQVBOBA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.301093331545108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(naphthalen-1-ylmethoxy)pyridin-2-amine

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.077383573333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
250.2952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.532360256193802

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
76.441

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(naphthalen-1-ylmethoxy)pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE

$$$$


name: LIA
definition_checksum: 2882b1ff682c285a9fa3389f265ead22
format: sdf
definition:
LIA
  Mrv0541 02241213512D          

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    1.6834    2.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    1.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -2.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -3.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -3.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8890   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -3.7871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3979    2.8129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    3.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08094

> <SMILES>
COC1=C(C(=O)C2=CN=C(NC3CCN(CC3)S(C)(=O)=O)N=C2N)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)

> <INCHI_KEY>
InChIKey=JRNJNYBQQYBCLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02550923019905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.128231285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21F2N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.9526561023333338

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
441.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61121964462471

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544806629939654

> <JCHEM_PKA_STRONGEST_BASIC>
5.997402656745374

> <JCHEM_POLAR_SURFACE_AREA>
127.50999999999999

> <JCHEM_REFRACTIVITY>
108.67079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,3-difluoro-6-methoxyphenyl)carbonyl]-2-N-(1-methanesulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYRIMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE

$$$$


name: LIB
definition_checksum: ca69c65e14401e355eb574870d20af65
format: sdf
definition:
LIB
  Mrv0541 02241213512D          

 33 35  0  0  0  0            999 V2000
    0.2618   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197    0.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    2.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -1.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961   -0.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8816    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250    1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 33  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08095

> <SMILES>
[H][C@@](C)(NC1=NC=CC(=N1)N(C(=O)NC1=CC=CC=C1Cl)C1=CC=C(OC)C=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZWYFTKPEHRQCCW-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.379797598557346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
455.17241743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.333189114000001

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
455.937

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.02876212168211

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.609421441624784

> <JCHEM_PKA_STRONGEST_BASIC>
2.5391180204982122

> <JCHEM_POLAR_SURFACE_AREA>
99.61000000000001

> <JCHEM_REFRACTIVITY>
127.10000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-chlorophenyl)-1-(2-{[(2S)-3-hydroxy-3-methylbutan-2-yl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA

$$$$


name: LID
definition_checksum: f5974a34b0e00bca12de8d6f9f9b2f3a
format: sdf
definition:
LID
  Mrv0541 02241213512D          

 28 31  0  0  0  0            999 V2000
    1.3513   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.5245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.9505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08096

> <SMILES>
CCN1C(NC2=CC=CC=C2Cl)=NC2=C1N=C(NC1=C(F)C=CC=C1F)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)

> <INCHI_KEY>
InChIKey=ZWKOUFZHPNIQSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38058488329593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.101478627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15ClF2N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.416275841

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
400.812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.358282862183287

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.592098695944722

> <JCHEM_PKA_STRONGEST_BASIC>
2.1027676143085476

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
102.86

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

$$$$


name: LIE
definition_checksum: 13a9b0386a3708bd58da3fa312351383
format: sdf
definition:
LIE
  Mrv0541 02241213512D          

 29 32  0  0  0  0            999 V2000
    1.7302    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.7090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    1.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    1.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -0.9410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.9410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  2  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  2  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08097

> <SMILES>
CC(C)N1C(NC2=CC=CC=C2F)=NC2=CN=C(OC3=C(F)C=CC=C3F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)

> <INCHI_KEY>
InChIKey=OGWSGDLIXOEZJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10740126461416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.130694774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16F3N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-(propan-2-yl)-9H-purin-8-amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
5.431869533333334

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
399.3691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.126537782436465

> <JCHEM_PKA_STRONGEST_BASIC>
1.4229513068268955

> <JCHEM_POLAR_SURFACE_AREA>
64.86

> <JCHEM_REFRACTIVITY>
100.445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-difluorophenoxy)-N-(2-fluorophenyl)-9-isopropylpurin-8-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE

$$$$


name: LIT
definition_checksum: 75cfd7603b3dd9f8eeb4e72109c55caf
format: sdf
definition:
LIT
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    1.2405    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.8310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5260    2.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08098

> <SMILES>
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.9866120997652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.989905597

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5480941903333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
271.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1135979249112817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0913927914648363

> <JCHEM_POLAR_SURFACE_AREA>
135.17999999999998

> <JCHEM_REFRACTIVITY>
69.51849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID

$$$$


name: LIY
definition_checksum: ba655227ce729cd80621d6df40830df7
format: sdf
definition:
LIY
  Mrv0541 02241213522D          

 32 35  0  0  0  0            999 V2000
   -3.5227    2.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    3.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4786    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082    0.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    0.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    3.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    2.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -0.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  2  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 32  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08099

> <SMILES>
[H][C@]1(CCC2=CC=C(C=C2N1CCCOC)C1=C(N)N=C(N)N=C1CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=UOYVKYJWAXJTTE-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.977303910793566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
417.252860639

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H31N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.533983926000001

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
417.5465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.242174974921944

> <JCHEM_PKA_STRONGEST_BASIC>
7.772286288495786

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
129.2681

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-3,4-dihydro-2H-quinolin-7-yl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE

$$$$


name: LJ1
definition_checksum: 27bf320d1f1b40476ee452429620b609
format: sdf
definition:
LJ1
  Mrv0541 02241213522D          

 17 18  0  0  0  0            999 V2000
   -1.2474    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08100

> <SMILES>
CC1=CC(\C=C\C2=CC=CC=C2)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+

> <INCHI_KEY>
InChIKey=PAHKYLUYTGBFNW-CMDGGOBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.848440003822475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
224.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.036364308333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
224.2976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.2161407282242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.921277779314754

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
73.57610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

$$$$


name: LJ2
definition_checksum: 66a66a0959b4fd37c05c8c9d67035950
format: sdf
definition:
LJ2
  Mrv0541 02241213522D          

 17 18  0  0  0  0            999 V2000
    2.8096    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.1812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -2.2938    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08101

> <SMILES>
OC1=C(Br)C=C(\C=C\C2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+

> <INCHI_KEY>
InChIKey=WMVYUPRIADVLTH-VOTSOKGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48225225861426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.909840236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Br2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-[(E)-2-phenylethenyl]phenol

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.547026780333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MASS>
354.037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.783822948106081

> <JCHEM_PKA_STRONGEST_BASIC>
-7.389623622294562

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
78.73930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dibromo-4-[(E)-2-phenylethenyl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dibromo-4-[(E)-2-phenylethenyl]phenol

$$$$


name: LJ3
definition_checksum: 60dd197858d9002f03d8534e5a094bf6
format: sdf
definition:
LJ3
  Mrv0541 02241213522D          

 15 16  0  0  0  0            999 V2000
    1.8978    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267    0.3019    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -1.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -2.1731    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08102

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H

> <INCHI_KEY>
InChIKey=SKQRVOXIIAXXEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.810008139580994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.894190172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-phenylphenol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.854411107000001

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
327.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.704718684253198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.402058398250763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.42070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dibromo-4-phenylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-dibromobiphenyl-4-ol

$$$$


name: LJ4
definition_checksum: 077ee9a46b9446bd3f5fbe32c77a1c9e
format: sdf
definition:
LJ4
  Mrv0541 02241213522D          

 16 17  0  0  0  0            999 V2000
    1.4592   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -0.5963    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -3.0713    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08103

> <SMILES>
OC1=C(Br)C=C(OC2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H

> <INCHI_KEY>
InChIKey=CRSZEDOZGJPOHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.029816412620384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
341.889104794

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8Br2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-phenoxyphenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.707472928

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
343.999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9581074678502794

> <JCHEM_PKA_STRONGEST_BASIC>
-7.344436368798889

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.52530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dibromo-4-phenoxyphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-dibromo-4-phenoxyphenol

$$$$


name: LJ5
definition_checksum: 75380fb5850f635b04572d46c566fdc3
format: sdf
definition:
LJ5
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    2.7358    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.1612    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -2.3137    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08104

> <SMILES>
OC1=C(Br)C=C(NC(=O)C2=CC=CC=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2NO2/c14-10-6-9(7-11(15)12(10)17)16-13(18)8-4-2-1-3-5-8/h1-7,17H,(H,16,18)

> <INCHI_KEY>
InChIKey=HKODPZBPODONGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.57852736827957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.900003831

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9Br2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.299070550666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
371.024

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.8668039698004

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.719162345801746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8938449403716437

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.81800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dibromo-4-hydroxyphenyl)benzamide

$$$$


name: LK1
definition_checksum: dd78d3af5ad2c526c6d2a57ec3baefec
format: sdf
definition:
LK1
  Mrv0541 02241213522D          

 29 30  0  0  0  0            999 V2000
    3.8345    2.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    2.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8509    2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    4.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    4.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    5.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    7.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452    2.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08105

> <SMILES>
[H][C@@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCC)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=UAGYXJBYAFGRFR-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.886874157328585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.119522785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
409.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280674080734

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414513513025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120082853771

> <JCHEM_POLAR_SURFACE_AREA>
130

> <JCHEM_REFRACTIVITY>
101.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID

$$$$


name: LK2
definition_checksum: edbab9a8f332440b017c602f9a636140
format: sdf
definition:
LK2
  Mrv0541 02241213522D          

 29 30  0  0  0  0            999 V2000
   -0.0766    3.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    2.8791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    2.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7649    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    4.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798    0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08106

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCC)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=UAGYXJBYAFGRFR-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88450628771315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
409.119522785

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
2.652254002666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
409.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280674080734

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414513513025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120082853771

> <JCHEM_POLAR_SURFACE_AREA>
130

> <JCHEM_REFRACTIVITY>
101.26850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(6-butoxynaphthalene-2-sulfonamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID

$$$$


name: LK3
definition_checksum: b070fbec8c64c065b755f2d32f2c4e8e
format: sdf
definition:
LK3
  Mrv0541 02241213522D          

 30 31  0  0  0  0            999 V2000
    1.3199    0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.2659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.1466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3363    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    3.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
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  5  4  1  1  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08107

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCCCCC)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=LIGACKDHLKEZFH-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10238641543706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.135172849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[6-(pentyloxy)naphthalene-2-sulfonamido]pentanedioic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
3.096822667666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
423.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7524280513021577

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9695414214901676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844120896450203

> <JCHEM_POLAR_SURFACE_AREA>
130

> <JCHEM_REFRACTIVITY>
105.8695

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[6-(pentyloxy)naphthalene-2-sulfonamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID

$$$$


name: LK4
definition_checksum: 1e307abc3fc0f15c4e1376fd82c34e00
format: sdf
definition:
LK4
  Mrv0541 02241213522D          

 34 36  0  0  0  0            999 V2000
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   -5.7190    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    4.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7190    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    0.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1402    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    0.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 34  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08108

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCC1=CC=C(C=C1)C#N)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=PUHRQSFXADUGJW-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.144400798807396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
468.099121694

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{6-[(4-cyanophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.908924293666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
468.479

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518881359493017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968481579726704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8665192853640065

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{6-[(4-cyanophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID

$$$$


name: LK5
definition_checksum: 5656267c34ef344cd170f009cd7c9134
format: sdf
definition:
LK5
  Mrv0541 02241213522D          

 26 27  0  0  0  0            999 V2000
   -3.9748   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4024    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    0.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3121   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -1.2479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4466   -0.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9986   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  6  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
 18 21  1  0  0  0  0
 18 19  1  1  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08109

> <SMILES>
[H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1

> <INCHI_KEY>
InChIKey=WRBRCIHZCYLBFW-KYEXWDHISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61407673634221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.194008357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.096452987999999

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
309.4006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.978294625340403

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.466975443804202

> <JCHEM_PKA_STRONGEST_BASIC>
1.798412623873259

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
84.6308

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

$$$$


name: LK7
definition_checksum: 7689f5d45c96b581323c9a017fa78a24
format: sdf
definition:
LK7
  Mrv0541 02241213522D          

 22 23  0  0  0  0            999 V2000
   -2.1530   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010   -1.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0240    0.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9600   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    1.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9600    1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  3  1  6  0  0  0
  4  5  2  0  0  0  0
  6 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 22  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08110

> <SMILES>
[H][C@]1(NC(C(O)=O)=C2[C@]1([H])CCC[C@]2([H])OC)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1

> <INCHI_KEY>
InChIKey=ZYKSDPVHVMSKIL-IIHMJNQGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.687483650869325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7aS)-4-methoxy-1-[(2E)-1-oxobut-2-en-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.6229416739999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
265.305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.272414460191126

> <JCHEM_PKA_STRONGEST_BASIC>
0.8985575060502811

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
71.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,7S)-7-methoxy-3-[(2E)-1-oxobut-2-en-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID

$$$$


name: LKG
definition_checksum: d317b581cb90a42a6127dbc0985d1ad5
format: sdf
definition:
LKG
  Mrv0541 02241213522D          

 23 26  0  0  0  0            999 V2000
   -0.0556    0.7871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    1.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641   -1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    1.1996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08111

> <SMILES>
OC1=CC=C(CC2=NN=C3C=CC(=NN23)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O/c23-15-8-6-13(7-9-15)12-18-20-19-17-11-10-16(21-22(17)18)14-4-2-1-3-5-14/h1-11,23H,12H2

> <INCHI_KEY>
InChIKey=ZGJYGQLGSXWEMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.874916129137148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.11676109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3794358769999997

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
302.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.847163795149138

> <JCHEM_PKA_STRONGEST_BASIC>
1.8241430929690154

> <JCHEM_POLAR_SURFACE_AREA>
63.31

> <JCHEM_REFRACTIVITY>
99.89750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

$$$$


name: LKM
definition_checksum: 595adc59dc5875abc4e4c84721a6517d
format: sdf
definition:
LKM
  Mrv0541 02241213522D          

 35 37  0  0  0  0            999 V2000
   -5.5660   -8.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -8.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -9.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -9.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -10.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647  -10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498  -11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788  -11.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498  -12.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643  -12.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788  -12.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932  -12.5868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807  -13.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057  -11.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077  -12.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222  -12.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7222  -11.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366  -11.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077  -11.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366  -12.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511  -12.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -12.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800  -12.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656  -13.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225  -10.9368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165  -12.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 35  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08112

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCC1=C(F)C=C(C=C1)C#N)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=IRJUSGUHNFMVCK-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35776370261892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
486.089699867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H19FN2O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.051626229999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
486.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518777928895135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968462211378303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867025840449275

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID

$$$$


name: LL1
definition_checksum: 8c6a1fe593be11e89dcdfcdfb3b3a007
format: sdf
definition:
LL1
  Mrv0541 02241213522D          

 15 17  0  0  0  0            999 V2000
    0.3767   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08113

> <SMILES>
N1N=C(C2=C1C=CC=C2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

> <INCHI_KEY>
InChIKey=MSRXUUDVRNWSTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.583920166715842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.079647303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(pyridin-4-yl)-1H-indazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.111710949

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
195.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842278632393029

> <JCHEM_PKA_STRONGEST_BASIC>
3.773426116767129

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.680400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(pyridin-4-yl)-1H-indazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-pyridin-4-yl-1H-indazole

$$$$


name: LL2
definition_checksum: 3057eebe96327cda6a1145b2663fc380
format: sdf
definition:
LL2
  Mrv0541 02241213522D          

 13 14  0  0  0  0            999 V2000
   -1.0496    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    1.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.9334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -1.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08114

> <SMILES>
NC1=NC=C(CC2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)

> <INCHI_KEY>
InChIKey=FJIMLXBJUVLMMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.00165309220812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.05646902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzyl-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7115960943333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
190.265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.436272303325868

> <JCHEM_PKA_STRONGEST_BASIC>
5.316621124847547

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
55.1154

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-1,3-thiazol-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-benzyl-1,3-thiazol-2-amine

$$$$


name: LLG
definition_checksum: 6a0033a2127aa2f90c1d064a5e7d6e37
format: sdf
definition:
LLG
  Mrv0541 02241213522D          

 17 18  0  0  0  0            999 V2000
   -3.5205   -0.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08115

> <SMILES>
NCCOC(=O)CC1=C2C=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2

> <INCHI_KEY>
InChIKey=PDCSQCHNOPNJMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.175647904197547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-aminoethyl 2-(naphthalen-1-yl)acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9493811093333329

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
229.2744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.226356487200627

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
66.5347

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethyl 2-(naphthalen-1-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-aminoethyl naphthalen-1-ylacetate

$$$$


name: LN1
definition_checksum: 1b3d75cbfcb8837a74cfaa00d240fc65
format: sdf
definition:
LN1
  Mrv0541 02241213522D          

 35 37  0  0  0  0            999 V2000
    0.3329   -0.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8745    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384    1.1380    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.1412    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    2.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 17 21  1  6  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  2  0  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 27  2  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  2  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08116

> <SMILES>
[H][C@](NC1=C(C=O)C=C2C=CC=CN12)(C(O)=O)[C@](C)(COC(=O)CC1=CC(O)=C(O)C=C1)[S@](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1

> <INCHI_KEY>
InChIKey=DEOZLEGRVHDNKC-UGKGYDQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59936559611973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
490.104601002

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N2O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.0821999999999994

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
490.483

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5089116687745494

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3671383148077805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.948312695586532

> <JCHEM_POLAR_SURFACE_AREA>
174.87

> <JCHEM_REFRACTIVITY>
121.92859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine

$$$$


name: LOI
definition_checksum: ca4e7e091025d416ae094eba096c4d45
format: sdf
definition:
LOI
  Mrv0541 02241213522D          

 24 26  0  0  0  0            999 V2000
   -1.5222   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311   -3.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -2.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    0.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -3.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    2.4016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
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  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08118

> <SMILES>
CNC1=C(C=C(SC2=NN=CN2C)C=C1)C(=O)NC1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)

> <INCHI_KEY>
InChIKey=XRJAKERBMMBUGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.232658603425534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
360.082700544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16N6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6800755543333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
360.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.225270401368586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.549515723773762

> <JCHEM_PKA_STRONGEST_BASIC>
2.1993356357448404

> <JCHEM_POLAR_SURFACE_AREA>
84.72999999999999

> <JCHEM_REFRACTIVITY>
101.28359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-2-(methylamino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

$$$$


name: LPF
definition_checksum: 9158d24bf84615e28d25fe50697f1674
format: sdf
definition:
LPF
  Mrv0541 02241213522D          

 28 28  0  0  0  0            999 V2000
   -2.2617    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.0077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.9737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.6465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.3041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1815   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    0.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2489    1.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.2286    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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  6  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 23  1  0  0  0  0
 18 28  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08119

> <SMILES>
[H][C@@](CC(C)C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=MZNXJCZDQRNGRC-GJZGRUSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95661794723505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.166077227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0760069760000004

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
372.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303427074621357

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.998060572312541

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1160111269491404

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
90.09240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

$$$$


name: LPM
definition_checksum: d9852d062e9518bb061aad401c021fd2
format: sdf
definition:
LPM
  Mrv0541 02241213522D          

 13 12  0  0  0  0            999 V2000
   -2.5389    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0337   -1.1216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    0.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08120

> <SMILES>
[H][C@](S)(CCS)CCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=VLYUGYAKYZETRF-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64217012717583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
207.075155551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NOS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.395860522

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
207.357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.449964153976433

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.819254683597089

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791113630029247

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
57.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-dihydrolipoamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,8-DIMERCAPTO-OCTANOIC ACID AMIDE

$$$$


name: LRG
definition_checksum: 5b8c45eb91024136fe73cb38c3bc48a3
format: sdf
definition:
LRG
  Mrv0541 02241213522D          

 25 27  0  0  0  0            999 V2000
   -3.1111    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9677   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  1  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 15  2  0  0  0  0
 19 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08121

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1

> <INCHI_KEY>
InChIKey=TZTPJJNNACUQQR-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71374176768192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.165873830666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
318.3658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.999202158345989

> <JCHEM_PKA_STRONGEST_BASIC>
-4.907660124513045

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.85490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid

$$$$


name: LS1
definition_checksum: f8daafd41b0dae98dd6e6e555c269755
format: sdf
definition:
LS1
  Mrv0541 02241213522D          

 23 25  0  0  0  0            999 V2000
    0.8234   -3.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -3.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -0.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.4028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    2.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    3.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08122

> <SMILES>
CNS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-

> <INCHI_KEY>
InChIKey=IKASAFLVQIJQOK-UVTDQMKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00811742433835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.083412051

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.335687431666666

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
329.374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.331345399381732

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.637907681985128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3171062210681055

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
90.98559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

$$$$


name: LS2
definition_checksum: 21173052506878b23e581316829863fb
format: sdf
definition:
LS2
  Mrv0541 02241213522D          

 27 30  0  0  0  0            999 V2000
   -1.2371   -3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -4.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -1.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.9646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    2.8773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    3.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08123

> <SMILES>
CNS(=O)(=O)CC1=CC=C(N\N=C2/C(=O)NC3=C2C2=C(C=C3)N=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=GEWPSTLKJDIUHW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11858717064638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
401.061630751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-(4-{2-[(8Z)-7-oxo-6H,7H,8H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.7984771706666662

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
401.463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.363321286511873

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.806433422848748

> <JCHEM_PKA_STRONGEST_BASIC>
1.6208232548122927

> <JCHEM_POLAR_SURFACE_AREA>
112.54999999999998

> <JCHEM_REFRACTIVITY>
104.9254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-(4-{2-[(8Z)-7-oxo-6H-[1,3]thiazolo[5,4-e]indol-8-ylidene]hydrazin-1-yl}phenyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE

$$$$


name: LS3
definition_checksum: 6d5cbace811aa25dde8c4883a2129e07
format: sdf
definition:
LS3
  Mrv0541 02241213532D          

 28 32  0  0  0  0            999 V2000
    0.3682   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    2.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.0035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599    0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08124

> <SMILES>
O=C1NC2=CC=C(C=C2\C1=C\NC1=CC2=C(CS(=O)(=O)C2)C=C1)C1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-

> <INCHI_KEY>
InChIKey=FTQYGMLRLRXBPT-IDUWFGFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53175139254796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.078326673

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.5209597613333335

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
393.416

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.430737278178533

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.931456943646419

> <JCHEM_PKA_STRONGEST_BASIC>
0.7841139030129762

> <JCHEM_POLAR_SURFACE_AREA>
101.29999999999998

> <JCHEM_REFRACTIVITY>
107.13029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-1H-indol-3-ylidene]methyl}amino)-1,3-dihydro-2$l^{6}-benzothiophene-2,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE

$$$$


name: LS4
definition_checksum: 8b1f34536a3603ca787ff137386b5bfd
format: sdf
definition:
LS4
  Mrv0541 02241213532D          

 27 30  0  0  0  0            999 V2000
   -0.1809    2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.2532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -3.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -3.9630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08125

> <SMILES>
O=C1NC2=CC=CC=C2\C1=C\NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-

> <INCHI_KEY>
InChIKey=BOMPRXSVSIPRDT-PTNGSMBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82274455125907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.050731714

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.3366886656666663

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
398.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.187326273823231

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.902149552749972

> <JCHEM_PKA_STRONGEST_BASIC>
0.5911642642347786

> <JCHEM_POLAR_SURFACE_AREA>
100.19000000000001

> <JCHEM_REFRACTIVITY>
105.44489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)-N-(1,3-thiazol-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE

$$$$


name: LS5
definition_checksum: bf9ce71192233249348ec0815cf44444
format: sdf
definition:
LS5
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
    0.5995   -3.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -2.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    2.3537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    4.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    3.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08126

> <SMILES>
NC(=N)NS(=O)(=O)C1=CC=C(N\C=C2/C(=O)NC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-

> <INCHI_KEY>
InChIKey=DMCRNUMVSATRTP-LCYFTJDESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.036806068633155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
357.089560061

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene]sulfonyl}guanidine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8369023179999997

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
357.387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.248300317331765

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304589866162226

> <JCHEM_PKA_STRONGEST_BASIC>
4.006241280344311

> <JCHEM_POLAR_SURFACE_AREA>
137.17000000000002

> <JCHEM_REFRACTIVITY>
106.92559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}amino)benzenesulfonyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE

$$$$


name: LSR
definition_checksum: 56a8ceca4353538271fa98f4cfc16f4e
format: sdf
definition:
LSR
  Mrv0541 02241213532D          

 15 15  0  0  0  0            999 V2000
    2.6083    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08127

> <SMILES>
C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+

> <INCHI_KEY>
InChIKey=KUEVAPFABUUVHS-AYCKBHPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.784747115522393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
204.187800768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
4.677071711333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
204.3511

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
71.2295

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

$$$$


name: LT3
definition_checksum: 770b4aa43e4b5b808e24eddc957a1c5a
format: sdf
definition:
LT3
  Mrv0541 02241213532D          

 19 21  0  0  0  0            999 V2000
    0.0954    0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1256    2.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0646    1.6276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5389   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.5694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -1.4712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.1753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    1.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  1  0  0  0
  9  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
  9 19  1  6  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08128

> <SMILES>
[H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1

> <INCHI_KEY>
InChIKey=HHIJEPNAHYLKPE-RNSXUZJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.873904047367997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.092184004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12F3N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.6313992649999998

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
227.2256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938993788835093

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.380900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine

$$$$


name: LT5
definition_checksum: 7c642874a0da5e37e1a82ea390252967
format: sdf
definition:
LT5
  Mrv0541 02241213532D          

 15 15  0  0  0  0            999 V2000
    3.1234    0.6322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    0.9341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.4948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1634   -0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -0.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 15  1  6  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08129

> <SMILES>
[H][C@](O)(CN)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=RRBRWAPWPGAJMA-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.626595461632338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
205.071448562

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3465277916666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
205.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.04551654108693

> <JCHEM_PKA_STRONGEST_BASIC>
9.10699175955472

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
46.4676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol

$$$$


name: LUG
definition_checksum: 28046df8b444addcd29da4a0aeb8c123
format: sdf
definition:
LUG
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   -2.0544    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    2.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -0.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -2.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -4.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.1375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08130

> <SMILES>
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)

> <INCHI_KEY>
InChIKey=FPDWDLAITHFTTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80367687895353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
475.011688098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13F3IN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.6995245794932616

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
475.207

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.759932729192894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209494798784071

> <JCHEM_PKA_STRONGEST_BASIC>
11.75293538108601

> <JCHEM_POLAR_SURFACE_AREA>
89

> <JCHEM_REFRACTIVITY>
112.2

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

$$$$


name: LYD
definition_checksum: aa0bb015e8e4555cb127871fe277aa99
format: sdf
definition:
LYD
  Mrv0541 02241213532D          

 30 32  0  0  0  0            999 V2000
    0.0282    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -1.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8861   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1152    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -0.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084    2.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238    0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278    1.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    0.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804   -1.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08131

> <SMILES>
[H][C@](NC(=O)C1=CC=C(CCC2=CNC3=C2C(=O)NC(N)=N3)C=C1)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=MYENGRJSPURSQB-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.11365110515958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
397.175004249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4282920102825114

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
397.4277

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.069494780019568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.402505251677682

> <JCHEM_PKA_STRONGEST_BASIC>
4.195731252594284

> <JCHEM_POLAR_SURFACE_AREA>
149.67

> <JCHEM_REFRACTIVITY>
108.08819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID

$$$$


name: LZ2
definition_checksum: a4f172c705d67fc5f0588d24dd3ec3a3
format: sdf
definition:
LZ2
  Mrv0541 02241213532D          

 15 16  0  0  0  0            999 V2000
   13.9116    1.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    2.1131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7366    2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866    2.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9116    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6260    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405    5.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0550    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0550    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6260    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08132

> <SMILES>
NS(=O)(=O)C1=C2C=CC=C(O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)

> <INCHI_KEY>
InChIKey=NFVBVKHGDDDCEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.220272810135164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxynaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2651880206666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
223.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.12040310573952

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332896491299644

> <JCHEM_PKA_STRONGEST_BASIC>
-5.599963942308112

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
56.64700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxynaphthalene-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-hydroxynaphthalene-1-sulfonamide

$$$$


name: LZ3
definition_checksum: 3904987237a2ef5d2a5cf2ce8e00970b
format: sdf
definition:
LZ3
  Mrv0541 02241213532D          

 22 24  0  0  0  0            999 V2000
   14.9615    3.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0235    2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5225    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2370    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2370    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5225    0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3205    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5385    1.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0235    1.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6447    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1967    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0037    5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2586    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9418    6.5523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6868    7.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7264    6.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1572    6.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7066    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8081    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08133

> <SMILES>
NS(=O)(=O)C1=CC=C(NC(=O)C2=NNC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)

> <INCHI_KEY>
InChIKey=MNHPHKFLWAPNOV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29102797536681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
316.06301096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.3800735893333331

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
316.335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.479434403174283

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.320502569750335

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0675815646332638

> <JCHEM_POLAR_SURFACE_AREA>
117.93999999999998

> <JCHEM_REFRACTIVITY>
83.39249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide

$$$$


name: LZ4
definition_checksum: 851b661f04a8254da75fedc8f00ec0d9
format: sdf
definition:
LZ4
  Mrv0541 02241213532D          

 18 19  0  0  0  0            999 V2000
   16.6667    7.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667    6.2765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8417    6.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4917    6.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667    5.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3812    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3812    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667    2.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9522    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9522    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2377    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8088    2.9765    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2377    2.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9522    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9522    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08134

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(Cl)=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)

> <INCHI_KEY>
InChIKey=RSNSGNZRUMHXAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.284701243112266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.013473949

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9ClN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0025368903333336

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
284.722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.350726342133758

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.742957091115697

> <JCHEM_PKA_STRONGEST_BASIC>
0.09562305792427606

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
68.5679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide

$$$$


name: LZ5
definition_checksum: a32847a606f96050a6320bc82ea490a9
format: sdf
definition:
LZ5
  Mrv0541 02241213532D          

 14 15  0  0  0  0            999 V2000
   16.8598    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164    4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    5.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5578    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328    1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4779    1.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08135

> <SMILES>
O=C(NC1=CC=CC=C1)C1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)

> <INCHI_KEY>
InChIKey=WMZYZYFPPQOFKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.224094286627412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.755164939333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
187.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.707295955332937

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.505126035604963

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14334682025098788

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
54.9069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-phenyl-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-phenyl-1H-pyrazole-3-carboxamide

$$$$


name: LZ7
definition_checksum: 79af8ec6e19838b84cc89033defd6077
format: sdf
definition:
LZ7
  Mrv0541 02241213532D          

 19 20  0  0  0  0            999 V2000
   17.3076    5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3076    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0221    4.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5932    4.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5932    3.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2606    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0057    1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1807    1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9257    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1411    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9696    3.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5280    2.4267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7434    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1303    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1741    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895    3.4465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7872    3.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08136

> <SMILES>
CC(=O)NC1=CNN=C1C(=O)NC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)

> <INCHI_KEY>
InChIKey=CWQKPKYIMQTGJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.786807615154746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
262.086603821

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.1355772429999997

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
262.2397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.58674568529287

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95234405385604

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8145861767449539

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
69.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

$$$$


name: LZ8
definition_checksum: 540c5a05a7f20fdfe79a5bbf67b89992
format: sdf
definition:
LZ8
  Mrv0541 02241213532D          

 24 26  0  0  0  0            999 V2000
   16.8125    7.5662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    6.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5270    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5270    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    5.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    4.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    3.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3836    4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7655    2.5438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5105    1.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4306    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6460    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0329    2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2483    2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6352    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8505    2.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6790    3.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2921    3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0767    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08137

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)

> <INCHI_KEY>
InChIKey=ZMWYSLJBNJUCRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43713114466674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.102253885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-C-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.989751681333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
324.3091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.788095619065292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908830173662942

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8189806780903711

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
90.65680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-C-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide

$$$$


name: LZ9
definition_checksum: d9e66f5e04c043a184a712f40dc9a100
format: sdf
definition:
LZ9
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   16.6675    7.5235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    6.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3820    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3820    5.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    5.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675    4.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    3.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    4.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6205    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3656    1.7165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5406    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2856    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5010    2.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8879    2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594    1.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033    2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4902    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    1.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1471    3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9318    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5448    3.8179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    5.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531    6.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08138

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)

> <INCHI_KEY>
InChIKey=BDRDBXXWQDFXEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.05670112945656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
360.083410231

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11F3N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.2751555539999995

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
360.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.009143387185974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.217998099255267

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8195673141548369

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
91.08960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

$$$$


name: LZB
definition_checksum: c16fa04dfef348fb2c9f2c9a327bb3ea
format: sdf
definition:
LZB
  Mrv0541 02241213532D          

 16 17  0  0  0  0            999 V2000
   16.1808    5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8953    4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    4.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1808    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8953    1.9417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4663    1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7519    2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9672    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7123    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4823    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9672    3.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7519    3.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08139

> <SMILES>
CC(C)NC1=CC(Cl)=NC2=C(C=NN12)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3

> <INCHI_KEY>
InChIKey=HFTLYNKTSANXFA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.432395826747843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.062473052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-7-[(propan-2-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.668742778

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
235.673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.344022838786202

> <JCHEM_POLAR_SURFACE_AREA>
66.01

> <JCHEM_REFRACTIVITY>
73.9758

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-7-(isopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

$$$$


name: LZC
definition_checksum: e13b1fbaeab87bd1e8932d95c4914e77
format: sdf
definition:
LZC
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   13.8240    7.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    7.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1096    6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    6.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    5.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    4.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    3.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6819    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6819    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9675    1.6606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9675    0.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2530    2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5385    4.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0394    4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7845    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295    2.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5545    4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0394    5.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    5.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4732    3.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4732    1.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  3  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08140

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=C(C=NN2C(NC(C)C)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-

> <INCHI_KEY>
InChIKey=FOESVLPZMGVWBM-JOCQHMNTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33252578166868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
313.201493771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(propan-2-yl)amino]-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.2174267900000002

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
313.4007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.28849613283118

> <JCHEM_PKA_STRONGEST_BASIC>
10.451366375427835

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
102.9582

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(isopropylamino)-5-{[(1r,4r)-4-aminocyclohexyl]amino}pyrazolo[1,5-a]pyrimidine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE

$$$$


name: LZD
definition_checksum: 0609bbfd031b6f26b761d133e256eafc
format: sdf
definition:
LZD
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   16.6798    6.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3942    6.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3942    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6798    4.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6798    4.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2508    4.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6327    2.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5528    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2978    2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5132    2.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0717    1.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1155    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739    1.0511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7178    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5463    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5571    3.7691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    6.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1855    4.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 24  1  0  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08141

> <SMILES>
[H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=KOMNQBZWMCFDTQ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.352025126735306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
349.135031223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17F2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.0808857678253716

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
349.3353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.140091399449398

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.079447428054092

> <JCHEM_PKA_STRONGEST_BASIC>
9.715921431734932

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
89.25040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-C-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

$$$$


name: LZE
definition_checksum: aae3962f9620b6210a9e8197ea003ada
format: sdf
definition:
LZE
  Mrv0541 02241213532D          

 25 27  0  0  0  0            999 V2000
   17.3565    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3565    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    4.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    4.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5950    2.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3400    1.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2601    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755    2.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0778    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4647    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5085    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1216    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9062    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420    6.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5193    3.7781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6362    1.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08142

> <SMILES>
ClC1=CC=CC(Cl)=C1C(=O)NC1=CNN=C1C(=O)NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)

> <INCHI_KEY>
InChIKey=OVPNQJVDAFNBDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09304751935328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
381.075930227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17Cl2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-C-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-pyrazole-3,4-dicarboxamide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.6737314272574964

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
382.244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.161156850891333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.619834278937779

> <JCHEM_PKA_STRONGEST_BASIC>
10.237815857006877

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
98.648

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-C-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-pyrazole-3,4-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide

$$$$


name: LZG
definition_checksum: df3b58f8d76452bcf7385ea2ee03389f
format: sdf
definition:
LZG
  Mrv0541 02241213532D          

 35 38  0  0  0  0            999 V2000
    8.5563   39.1029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5563   38.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237   37.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688   37.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889   37.7930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   37.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   36.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   35.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   36.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   35.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6084   34.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3930   34.7202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   34.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   35.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735   34.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   34.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   33.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   33.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   33.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   32.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   32.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   32.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   32.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   31.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   31.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   31.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   30.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   29.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   30.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   29.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   28.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   29.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   30.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   35.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0213   35.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 35  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08143

> <SMILES>
[H][C@]1(F)CN(CC(=O)NC2=CC=C(C=C2F)N2C=CC=CC2=O)C[C@]1([H])NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=SXIYSYYSKHUTQQ-RDJZCZTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43321772897687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
492.083445301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClF2N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.8783654199999997

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
492.926

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.696502453083031

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.5671079912574

> <JCHEM_PKA_STRONGEST_BASIC>
3.720988344055917

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
122.11829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S,4S)-4-fluoro-1-({[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]carbamoyl}methyl)pyrrolidin-3-yl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE

$$$$


name: LZJ
definition_checksum: 880bfa3d7df006d728dc24533bd5a52f
format: sdf
definition:
LZJ
  Mrv0541 02241213532D          

 20 22  0  0  0  0            999 V2000
    0.5458  -12.8439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5458  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687  -10.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458  -10.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -10.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -10.3689    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037  -12.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181  -11.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326  -12.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471  -13.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08144

> <SMILES>
NC1=NC2=NC(N)=C(C=C2C=N1)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)

> <INCHI_KEY>
InChIKey=HGIPWJYTPOHUGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.156717867957447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
392.922470607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9Br2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.3325169223333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
395.052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.822466926195986

> <JCHEM_PKA_STRONGEST_BASIC>
4.487132897285576

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
88.25850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

$$$$


name: LZK
definition_checksum: c0669c326334c5dd993a522792a4ac50
format: sdf
definition:
LZK
  Mrv0541 02241213532D          

 22 24  0  0  0  0            999 V2000
   -1.3623  -10.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667  -10.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -11.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667  -11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811  -11.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811  -10.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956  -10.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101  -10.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246  -10.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956  -11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101  -11.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246  -11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390  -11.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390  -10.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535  -10.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246  -12.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101  -13.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101  -13.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390  -13.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535  -12.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535  -11.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08145

> <SMILES>
COC1=CC=CC(OC)=C1C1=CC2=CN=C(N)N=C2N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5O2/c1-21-10-4-3-5-11(22-2)12(10)9-6-8-7-18-15(17)20-14(8)19-13(9)16/h3-7H,1-2H3,(H4,16,17,18,19,20)

> <INCHI_KEY>
InChIKey=LRPHIAJXODIASX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40961223136286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.4796691403333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
297.3119

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.820792387365238

> <JCHEM_PKA_STRONGEST_BASIC>
4.486488509486349

> <JCHEM_POLAR_SURFACE_AREA>
109.17

> <JCHEM_REFRACTIVITY>
85.93930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAMINE

$$$$


name: LZL
definition_checksum: 1601353292a4cd96e58342bd7dc895e6
format: sdf
definition:
LZL
  Mrv0541 02241213532D          

 22 25  0  0  0  0            999 V2000
   -0.9175  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031  -11.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548  -12.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -12.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230  -12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750  -13.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625  -13.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555  -13.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693  -10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838  -10.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982  -10.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982  -11.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838  -11.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08146

> <SMILES>
NC1=NC2=C(C=N1)C=C(C1=CC=CC=C1)C(=N2)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5/c18-17-19-11-13-10-14(12-6-2-1-3-7-12)16(20-15(13)21-17)22-8-4-5-9-22/h1-7,10-11H,8-9H2,(H2,18,19,20,21)

> <INCHI_KEY>
InChIKey=QFWNOFXQNCLFBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.405703414091597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
289.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2,5-dihydro-1H-pyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.0876722143333337

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
289.3345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.824442516340909

> <JCHEM_PKA_STRONGEST_BASIC>
4.4845802526024

> <JCHEM_POLAR_SURFACE_AREA>
67.92999999999999

> <JCHEM_REFRACTIVITY>
91.09070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2,5-dihydropyrrol-1-yl)-6-phenylpyrido[2,3-d]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimidin-2-amine

$$$$


name: LZQ
definition_checksum: e837224846cbd8cc96706d59adbbde9a
format: sdf
definition:
LZQ
  Mrv0541 02241213542D          

 29 31  0  0  0  0            999 V2000
    1.8149    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -0.3214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10 16  2  0  0  0  0
 11  6  2  0  0  0  0
 15  9  2  0  0  0  0
 17 11  1  0  0  0  0
 17 20  2  0  0  0  0
 18 15  1  0  0  0  0
 18 21  2  0  0  0  0
 19 16  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 19  2  0  0  0  0
 23 26  2  0  0  0  0
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 24  2  1  0  0  0  0
 25  5  2  0  0  0  0
 25 22  1  0  0  0  0
 27  3  1  0  0  0  0
 28  5  1  0  0  0  0
 28  7  1  0  0  0  0
 29  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08147

> <SMILES>
OC(=O)C(=O)CC(=O)C1=CC=CC(=C1)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)

> <INCHI_KEY>
InChIKey=RMWVENXKUQXLPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.95980772779229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
387.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.920422855803366

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
387.4278

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.663129725163973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.102094661535438

> <JCHEM_PKA_STRONGEST_BASIC>
1.7501770256197735

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
111.80470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid

$$$$


name: M03
definition_checksum: a0d2a207726a5bbbc3469339a6a9662a
format: sdf
definition:
M03
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
    4.3194    4.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    5.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    7.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    4.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    7.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0978    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    7.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406    8.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    6.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621    6.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    2.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    1.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    1.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08148

> <SMILES>
NCC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)

> <INCHI_KEY>
InChIKey=QOZMRRGNAZNWDN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11880929840446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.140723372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanamine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.006088936333332

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
341.838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.573649667278382

> <JCHEM_PKA_STRONGEST_BASIC>
9.452492377916677

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
98.00120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

$$$$


name: M04
definition_checksum: f949813df89b7674d7ac9ffe2a113bef
format: sdf
definition:
M04
  Mrv0541 02241213542D          

 25 28  0  0  0  0            999 V2000
    5.0181    4.1572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    6.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    7.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    7.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    8.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    8.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    9.5401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    8.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    6.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    1.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08149

> <SMILES>
NCC1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)

> <INCHI_KEY>
InChIKey=KCWPSUKJCKZEAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49306613533642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.156373436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.4506576013333317

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
355.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.583196313921949

> <JCHEM_PKA_STRONGEST_BASIC>
9.72298165808367

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
102.60220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

$$$$


name: M05
definition_checksum: ad371b45d109672c41478d9dbff8c8e5
format: sdf
definition:
M05
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
   -3.7176   -5.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.8529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0031   -4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6853   -3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977   -3.4260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -5.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -6.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -7.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -7.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7016   -6.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
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  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08150

> <SMILES>
[NH3+]C1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

> <INCHI_KEY>
InChIKey=RZIDZIGAXXNODG-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78772462846838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.148548404

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H21ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
2.9705864009999985

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
342.846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590311285093854

> <JCHEM_PKA_STRONGEST_BASIC>
9.850310608271917

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
109.24010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

$$$$


name: M08
definition_checksum: da47eb40bfa193908902d3aa0ab1f324
format: sdf
definition:
M08
  Mrv0541 02241213542D          

 25 27  0  0  0  0            999 V2000
   -2.5098   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    0.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809    0.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5934    1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8309    1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    2.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    0.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6559    0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8309   -0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934   -0.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1809   -0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    0.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -0.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 10  1  0  0  0  0
 11  8  1  0  0  0  0
 13 14  1  6  0  0  0
 13 12  1  0  0  0  0
 13 22  1  1  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 23  1  6  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  1  0  0  0
 18 19  1  6  0  0  0
 20 11  1  0  0  0  0
 20 25  1  6  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08151

> <SMILES>
[H][C@]1(CO)O[C@@]2(CC(=NO2)C2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=YLTDNVVQKRHCJP-RKQHYHRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48485036827946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
295.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.3229795770000003

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
295.2879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148403181627298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.047232281523131

> <JCHEM_PKA_STRONGEST_BASIC>
3.425119125418145

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
70.67480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol

$$$$


name: M18
definition_checksum: e7ad0674fe75b883023db70783f3a1cf
format: sdf
definition:
M18
  Mrv0541 02241213542D          

 29 30  0  0  0  0            999 V2000
   -0.4332   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.8187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8683    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -3.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.6173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478   -4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803    0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08152

> <SMILES>
[H][C@@]1(COC(=O)CC2=CC(Cl)=CC=C2)CCCN1C(=O)CNC(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=ONXGIEJBNQLITK-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89825337007696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
410.160849691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27ClN2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.6400037783333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
410.892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.46729327951094

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.45753875548132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050639814706322

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
104.67369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-1-{2-[(tert-butoxycarbonyl)amino]acetyl}pyrrolidin-2-yl]methyl 2-(3-chlorophenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}methyl (3-chlorophenyl)acetate

$$$$


name: M1S
definition_checksum: e1e73e71a7d8329463a1f7895b6cc6a7
format: sdf
definition:
M1S
  Mrv0541 02241213542D          

 24 25  0  0  0  0            999 V2000
   -1.0989   -1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    1.5340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08153

> <SMILES>
OC1=CC(O)=C2C(CC(=O)CCCCC\C=C\CCOC2=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+

> <INCHI_KEY>
InChIKey=VZTAZMSAAIUZJV-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.728801090165476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
352.107751489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.9235039223333334

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
352.809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.846384399248091

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025892074151604

> <JCHEM_PKA_STRONGEST_BASIC>
-4.304404623021903

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
93.32649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-chloro-15,17-dihydroxy-3,4,7,8,9,10,11,13-octahydro-2-benzoxacyclopentadecine-1,12-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE

$$$$


name: M22
definition_checksum: 72d0bb5d0b6c6e929c29c5f35145cdc6
format: sdf
definition:
M22
  Mrv0541 02241213542D          

 28 31  0  0  0  0            999 V2000
    0.3749   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -3.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -4.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -3.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    3.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    2.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -2.0754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -4.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08154

> <SMILES>
ClC1=CC(=CC(OC2=C(Cl)C=CC(OCC3=NNC4=C3C=CC=C4)=C2)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)

> <INCHI_KEY>
InChIKey=WHCLIFOVZDANCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.375482035940806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
409.038482089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H13Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.509054154333334

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
410.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309802748115622

> <JCHEM_PKA_STRONGEST_BASIC>
0.4391798102757421

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
108.19870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile

$$$$


name: M25
definition_checksum: 0ff8039fff4ddabb90ef1412e50e2b02
format: sdf
definition:
M25
  Mrv0541 02241213542D          

 16 16  0  0  0  0            999 V2000
   -1.3253   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.8710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -0.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08155

> <SMILES>
CC(=O)NCCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)

> <INCHI_KEY>
InChIKey=IIMGUEXQORZTID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.644098934239054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-sulfamoylphenyl)ethyl]acetamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.18744717033333338

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
242.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.945941254749066

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.223804292055922

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409571155914461

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
60.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-sulfamoylphenyl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

$$$$


name: M28
definition_checksum: 7abc0dc48dfd1a06e6a60d05e2c5c647
format: sdf
definition:
M28
  Mrv0541 02241213542D          

 15 15  0  0  0  0            999 V2000
    1.8752    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.4281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.2864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08156

> <SMILES>
NS(=O)(=O)C1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)

> <INCHI_KEY>
InChIKey=JUEONDBIBADVGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.99651444742819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-sulfamoylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6615935399999997

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
229.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.224386192574901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4286182015793556

> <JCHEM_POLAR_SURFACE_AREA>
97.46

> <JCHEM_REFRACTIVITY>
54.124500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-sulfamoylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID

$$$$


name: M29
definition_checksum: 257afd2c76c5224ce78562397898d55e
format: sdf
definition:
M29
  Mrv0541 02241213542D          

 17 17  0  0  0  0            999 V2000
   -0.5369   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -0.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -3.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08157

> <SMILES>
CCOC(=O)CCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)

> <INCHI_KEY>
InChIKey=OJBJALUJMRMNIR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.303807474829412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
257.072178663

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(4-sulfamoylphenyl)propanoate

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1642955506666666

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
257.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22408812344664

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035767220244226

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
63.64220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(4-sulfamoylphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE

$$$$


name: M2F
definition_checksum: 376288c838ca0908829e2545819ddc8f
format: sdf
definition:
M2F
  Mrv0541 02241213542D          

 29 30  0  0  0  0            999 V2000
    1.3416    1.9953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0561    1.5828    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7706    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.8922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4850   -1.7172    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5163    0.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8018   -0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8018   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -0.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  1  0  0  0
 15 22  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 26  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 28  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 29  1  6  0  0  0
 22 23  1  6  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
M  CHG  4   1  -1   2   1   7   1   8  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08158

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@@]([H])(F)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=UFSBFVZQJZMIOU-IYKVGLELSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.827728516460155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
348.060508229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13FN2O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.17267255366666606

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
348.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.930951726260538

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.52670853741061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811044771734636

> <JCHEM_POLAR_SURFACE_AREA>
170.78999999999996

> <JCHEM_REFRACTIVITY>
73.1406

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE

$$$$


name: M38
definition_checksum: e81ce3902c6ec913f8dc8ca3590741f5
format: sdf
definition:
M38
  Mrv0541 02241213542D          

 25 28  0  0  0  0            999 V2000
    3.2724    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    3.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    1.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    4.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    0.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08159

> <SMILES>
OC(=O)CCCN1C2=C(C(=O)C3=CC=CC=C23)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)

> <INCHI_KEY>
InChIKey=AHIJTWCJGCWHMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83835564927644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.1215480189999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
333.3374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7271095534595693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2398824840082145

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
93.31289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,11-dioxoindeno[1,2-c]isoquinolin-6-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE

$$$$


name: M3C
definition_checksum: 502576b908809883cf90e2f9b560975f
format: sdf
definition:
M3C
  Mrv0541 02241213542D          

 15 15  0  0  0  0            999 V2000
    0.2329    1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    0.3230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4816   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -0.0895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    0.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -0.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08160

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

> <INCHI_KEY>
InChIKey=NPPGNJAWTLSRQG-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.54025670346265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
234.049669082

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.0809183826725801

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
234.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.627980542760334

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.058940218906073

> <JCHEM_PKA_STRONGEST_BASIC>
9.840872581629256

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
58.15429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL

$$$$


name: M5P
definition_checksum: b20fcb9b21b030dbc02d2aae55f505ee
format: sdf
definition:
M5P
  Mrv0541 02241213542D          

 16 16  0  0  0  0            999 V2000
   -2.1738    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.8838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5387   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -2.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387   -0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.1694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 16  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08161

> <SMILES>
[H][C@](CS)(CCCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=HEPZYEZEUMVYDV-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83669085652469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.087100446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4582846179999995

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
224.319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17902937790784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.808821493056089

> <JCHEM_PKA_STRONGEST_BASIC>
-9.587823042076177

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.546400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-phenyl-2-(sulfanylmethyl)pentanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID

$$$$


name: M77
definition_checksum: 536b0fdac1a5beeea6e4c2f299666d99
format: sdf
definition:
M77
  Mrv0541 02241213542D          

 20 22  0  0  0  0            999 V2000
   -1.2660   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -2.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08162

> <SMILES>
O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2

> <INCHI_KEY>
InChIKey=NGOGFTYYXHNFQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60039028727998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinoline

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.32246442733333314

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
291.369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.037418281231478

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fasudil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE

$$$$


name: M8E
definition_checksum: ab41a112a0be617e61749710225c34fe
format: sdf
definition:
M8E
  Mrv0541 02241213542D          

 32 34  0  0  0  0            999 V2000
   -6.0440    0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295    0.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282    0.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4255    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7980   -0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    1.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -0.9037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9006   -1.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8550   -1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 21  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 31  1  1  0  0  0
 23 24  1  6  0  0  0
 23 32  1  1  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08163

> <SMILES>
[H][C@]1(CN(C)CCCCON)O[C@@]([H])(N2C(C=C)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1

> <INCHI_KEY>
InChIKey=XUKYGMIDWKBMIW-IWCJZZDYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47401616935255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
393.212452387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N7O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-9H-purin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.3768977899999992

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
393.4408

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.002332404545516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.466933594600796

> <JCHEM_PKA_STRONGEST_BASIC>
8.538269684528135

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
103.88279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-8-ethenylpurin-9-yl)-5-({[4-(aminooxy)butyl](methyl)amino}methyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

$$$$


name: MA9
definition_checksum: d2c30ecaa654476a2ee63caf504e6e1e
format: sdf
definition:
MA9
  Mrv0541 02241213542D          

 34 37  0  0  0  0            999 V2000
   -0.9649    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -2.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -2.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8930   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -6.4072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -5.5822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -4.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -3.1072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4641   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -3.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -0.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    1.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    3.0803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9649    3.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    3.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729   -3.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 28  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 27  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6 19  1  0  0  0  0
  6 18  1  0  0  0  0
 18  7  1  1  0  0  0
  7 17  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  6  0  0  0
 10 33  1  1  0  0  0
 11 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 34  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 29 32  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08164

> <SMILES>
[H][C@]1(N)CN(CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=NC=NC(=C1)C1=CC=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

> <INCHI_KEY>
InChIKey=GOBIXGZJSMAOFV-QRWLVFNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.83523539901121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
462.133731241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21F3N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.2210844106666663

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
462.488

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688145380341467

> <JCHEM_PKA_STRONGEST_BASIC>
9.483485650331692

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
116.609

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE

$$$$


name: MAJ
definition_checksum: 498b819cdba14bd4a0b99b13e3da8ae8
format: sdf
definition:
MAJ
  Mrv0541 02241213542D          

 13 14  0  0  0  0            999 V2000
   -0.2882    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.7143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    1.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08165

> <SMILES>
NS(=O)(=O)C1=CC=C2CCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=XVQJTFMKKZBBSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.220260283986015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydro-1H-indene-5-sulfonamide

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5869621266666665

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
197.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.457309437062463

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
51.097100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydro-1H-indene-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
indane-5-sulfonamide

$$$$


name: MB9
definition_checksum: 966521be8dc6df1b7a215f1ebb3c9382
format: sdf
definition:
MB9
  Mrv0541 02241213542D          

 24 27  0  0  0  0            999 V2000
    0.5631    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    0.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -0.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    0.5683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6609    0.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    0.3918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1434    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    2.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    0.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 24  1  6  0  0  0
 22 23  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08166

> <SMILES>
[H][C@@]1(C#N)C2=C(N(C)C3=CC(Cl)=CC=C23)C(=O)NC11CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=LPFQFJAOMCGYCP-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.451431075627255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.109088893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R)-7'-chloro-5'-methyl-4'-oxo-1',3',4',5'-tetrahydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.7784145196328006

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
328.796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842026153266822

> <JCHEM_PKA_STRONGEST_BASIC>
9.932405455264988

> <JCHEM_POLAR_SURFACE_AREA>
69.85

> <JCHEM_REFRACTIVITY>
89.1194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R)-7'-chloro-5'-methyl-4'-oxo-1',3'-dihydrospiro[piperidine-4,2'-pyrido[3,4-b]indole]-1'-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08166

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile

$$$$


name: MBT
definition_checksum: 5ab6cc9c53a049cfa1690df698d4e037
format: sdf
definition:
MBT
  Mrv0541 02241213542D          

 20 22  0  0  0  0            999 V2000
    0.7145    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3932    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08167

> <SMILES>
CN(C)C1=CC2=[S+]C3=CC(=CC=C3N=C2C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1

> <INCHI_KEY>
InChIKey=RBTBFTRPCNLSDE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10748124434368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.122143281

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H18N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.613303665457387

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
284.399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.436785514403084

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.97589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-bis(dimethylamino)-5$l^{4},10-phenothiazin-5-ylium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM

$$$$


name: MCM
definition_checksum: 6ef5516e0d2501133338c370337360cb
format: sdf
definition:
MCM
  Mrv0541 02241213542D          

 13 14  0  0  0  0            999 V2000
   -1.7379   -1.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08168

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(N)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

> <INCHI_KEY>
InChIKey=GLNDAGDHSLMOKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.932115086321858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.253828266333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
175.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3673359050714766

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
50.531

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-4-methylcoumarin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-AMINO-4-METHYL-CHROMEN-2-ONE

$$$$


name: MD7
definition_checksum: 8d6b8f7bd2f16da520a6563bfe5e9140
format: sdf
definition:
MD7
  Mrv0541 02241213542D          

 23 25  0  0  0  0            999 V2000
    3.3170    2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    3.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    0.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.0396    0.0000 C   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08169

> <SMILES>
O\C(C1CC1)=C(\C#N)C(=O)NC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

> <INCHI_KEY>
InChIKey=CAGGGMPTWTUYHZ-ZCXUNETKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.308927253120004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.332029398333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
304.3425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.078482019557395

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.009849005389153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.629050694404218

> <JCHEM_POLAR_SURFACE_AREA>
73.11999999999999

> <JCHEM_REFRACTIVITY>
90.74870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-phenylphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

$$$$


name: MDW
definition_checksum: 2eb6c8383e7e720c2b875913e8dd2c81
format: sdf
definition:
MDW
  Mrv0541 02241213542D          

 29 31  0  0  0  0            999 V2000
   -1.9360   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -0.3388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5070    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    0.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -0.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.3388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094    0.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08170

> <SMILES>
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=AYFCYVLVRYQGME-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33302419009541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.099121694

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxybenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0518977426666667

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
408.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866110506886965

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.641231706392265

> <JCHEM_PKA_STRONGEST_BASIC>
-4.570204648524618

> <JCHEM_POLAR_SURFACE_AREA>
125.39999999999999

> <JCHEM_REFRACTIVITY>
100.25550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE

$$$$


