# compounds

name: 338
definition_checksum: 14e6d2154265e2135158c362897c05a5
format: sdf
definition:
338
  Mrv0541 02241213082D          

 21 24  0  0  0  0            999 V2000
   -0.8755   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045   -0.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -3.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    3.1290    0.0000 O   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 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 10 15  1  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 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07009

> <SMILES>
OC1=CC2=C(C=C1)N=C(O2)C1=C2C=CC=C(O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H

> <INCHI_KEY>
InChIKey=JHOZVRGNIYFYHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.310190903132867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
277.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.7269817693333325

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
277.2741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624767222403824

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838748863960797

> <JCHEM_PKA_STRONGEST_BASIC>
0.32015613942474797

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
88.23670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL

$$$$


name: 33A
definition_checksum: 0d068e5eaa638c5e87f1d6327a526038
format: sdf
definition:
33A
  Mrv0541 02241213082D          

 27 30  0  0  0  0            999 V2000
    3.2824    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    2.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    2.6703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526    0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672   -2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256   -3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07010

> <SMILES>
ClC1=CC(=CC=C1)C1=CNN=C1C1=CNC(=C1)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)

> <INCHI_KEY>
InChIKey=PDJZASCRQRBYQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59298160132284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
376.109088893

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H17ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.360450247666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
376.839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.487872054972357

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607928362155684

> <JCHEM_PKA_STRONGEST_BASIC>
1.6335500817653668

> <JCHEM_POLAR_SURFACE_AREA>
73.57

> <JCHEM_REFRACTIVITY>
107.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

$$$$


name: 342
definition_checksum: a4af87dee5b2c068a6d13f7d94e2b5fd
format: sdf
definition:
342
  Mrv0541 02241213082D          

 29 33  0  0  0  0            999 V2000
   -1.4638   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -4.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -1.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3941   -0.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519   -1.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -2.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  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  6  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07011

> <SMILES>
[H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

> <INCHI_KEY>
InChIKey=HHOPJGKEAIIIDF-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32502907963112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
377.173941617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.8444000000000003

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
377.4363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.1624656969795

> <JCHEM_POLAR_SURFACE_AREA>
48.75

> <JCHEM_REFRACTIVITY>
116.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(imidazol-1-yl)phenoxy]piperidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

$$$$


name: 344
definition_checksum: 405b9add94db1bf935a084ffcc29a78e
format: sdf
definition:
344
  Mrv0541 02241213082D          

 15 17  0  0  0  0            999 V2000
   -1.9773   -0.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.3676    0.0000 C   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07012

> <SMILES>
NC1=NC2=CC3=C(C=C2C(=O)N1)N=CN3

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)

> <INCHI_KEY>
InChIKey=VQSMWFVKBKMHTO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.363142625924752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
201.065059871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
-0.21668018266666653

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
201.1848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.268500616641928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.058591327851923

> <JCHEM_PKA_STRONGEST_BASIC>
5.130589403051644

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
55.099199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-3H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$


name: 347
definition_checksum: 3d165b37b0adc7e813a176e7900e4037
format: sdf
definition:
347
  Mrv0541 02241213082D          

 32 33  0  0  0  0            999 V2000
   -1.0239    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    3.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -0.2983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344   -0.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -1.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770   -3.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -3.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -0.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  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 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 29 31  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07013

> <SMILES>
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)

> <INCHI_KEY>
InChIKey=RXFCFGLSOUOCEA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54200858788376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
465.193356429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-[({4-[(but-2-yn-1-yl)amino]benzene}sulfonyl)methyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.6501559476666667

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
465.563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.275781248220676

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.825098120633088

> <JCHEM_PKA_STRONGEST_BASIC>
0.9069953145969221

> <JCHEM_POLAR_SURFACE_AREA>
125.04

> <JCHEM_REFRACTIVITY>
122.92499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 4-{[4-(but-2-yn-1-ylamino)benzenesulfonyl]methyl}-4-(hydroxycarbamoyl)piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE

$$$$


name: 34O
definition_checksum: 28a2b8b8373d4dae00368af672591165
format: sdf
definition:
34O
  Mrv0541 02241213082D          

 25 28  0  0  0  0            999 V2000
   -4.7466   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -0.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    0.7357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2474    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07014

> <SMILES>
COC1=C(F)C=C(CSC2=NN=C(O2)C2=CC3=C(OCO3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

> <INCHI_KEY>
InChIKey=TUTZKAQTSPMEBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18131411944986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.058005809

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13FN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.520882224333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
360.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0665851967233526

> <JCHEM_POLAR_SURFACE_AREA>
66.61000000000001

> <JCHEM_REFRACTIVITY>
101.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2H-1,3-benzodioxol-5-yl)-5-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1,3,4-oxadiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

$$$$


name: 34Q
definition_checksum: 281fc6ad6478433ce47769b25defdf6c
format: sdf
definition:
34Q
  Mrv0541 02241213082D          

 27 30  0  0  0  0            999 V2000
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   -1.6803    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    1.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -0.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4473   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8598    0.4081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
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  8 12  2  0  0  0  0
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  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07015

> <SMILES>
[H][C@]1(N)CN(C[C@@]1([H])C(=O)N1CCCC1)C(=O)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=XDSKICAQKGYYJF-OLZOCXBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.193655530243426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-4-[(pyrrolidin-1-yl)carbonyl]-1-[(quinoxalin-2-yl)carbonyl]pyrrolidin-3-amine

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.21230039800000106

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
339.3916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.324459052603686

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
91.5987

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-[(pyrrolidin-1-yl)carbonyl]-1-[(quinoxalin-2-yl)carbonyl]pyrrolidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

$$$$


name: 34T
definition_checksum: 33e593aef7dd55ce448020b18dae4b4f
format: sdf
definition:
34T
  Mrv0541 02241213082D          

 15 16  0  0  0  0            999 V2000
    0.5642    1.5165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    1.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  1  0  0  0
  4 14  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 11 13  1  0  0  0  0
 13  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07016

> <SMILES>
[H][C@]1(C)CNC2=C(C1)C=CC=C2S(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1

> <INCHI_KEY>
InChIKey=VVVJJANGXMGMGC-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.016911936802437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5426000000000002

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
211.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.479052857489474

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.829006364810539

> <JCHEM_PKA_STRONGEST_BASIC>
2.7116649471771717

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
57.49190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methyl-8-sulfonyl-1,2,3,4-tetrahydroquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline

$$$$


name: 352
definition_checksum: 998f249dfd376157af4d79624991731f
format: sdf
definition:
352
  Mrv0541 02241213082D          

 22 23  0  0  0  0            999 V2000
    0.5982    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -2.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -3.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -0.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3663    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    1.0423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    1.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7136    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -3.8332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3048   -1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 13  1  1  1  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  6  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07017

> <SMILES>
[H][C@@](C)(NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1

> <INCHI_KEY>
InChIKey=HYVZYASDRIAOPU-BJOHPYRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.871084765911178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.115126757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19FN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5530919396666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
310.387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186072773626833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7772125558688311

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
81.34909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one

$$$$


name: 357
definition_checksum: 27157122b67270e92577b21af95ec726
format: sdf
definition:
357
  Mrv0541 02241213082D          

 24 25  0  0  0  0            999 V2000
    0.7546    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    1.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.6357    0.0000 C   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
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07018

> <SMILES>
CCC1=C(C)NC(=O)C(N(C)CCOC)=C1CC1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)

> <INCHI_KEY>
InChIKey=USWKTQVAABDFSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87537637206766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
328.21507815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.1266674103333347

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
328.4485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818003496217642

> <JCHEM_PKA_STRONGEST_BASIC>
4.418081302758963

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
101.5043

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE

$$$$


name: 35A
definition_checksum: 9e43f5e76fc566d0fceb0f452045555f
format: sdf
definition:
35A
  Mrv0541 02241213082D          

 33 35  0  0  0  0            999 V2000
   -0.9931    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    1.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6855   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -2.0657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6644   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    0.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.5844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    2.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    2.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  1  1  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  1  0  0  0
 14 33  1  6  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  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
 23 26  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07019

> <SMILES>
[H][C@@]1(C)CCC2=CC(C[C@@](C)(N)C(=O)OCC3=CC(CC1)=NC(=C3)N(C)S(C)(=O)=O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1

> <INCHI_KEY>
InChIKey=QWDOKZPZLWNULU-MZNJEOGPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.714053221811284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
459.219177249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.412106392333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
459.602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.223225966138917

> <JCHEM_POLAR_SURFACE_AREA>
102.58999999999999

> <JCHEM_REFRACTIVITY>
125.15579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5R,14R)-5-amino-5,14-dimethyl-4-oxo-3-oxa-18-azatricyclo[15.3.1.1^{7,11}]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-N-methylmethanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE

$$$$


name: 35F
definition_checksum: 6814eb6d5a5de0e9aa4bfa20c3bc82b3
format: sdf
definition:
35F
  Mrv0541 02241213082D          

 28 32  0  0  0  0            999 V2000
    1.6815    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414   -1.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    1.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    0.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -0.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07020

> <SMILES>
O=C(NC1=CC(=CC=C1)C1=NNC2=CC=C(C=C12)C1=NNC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)

> <INCHI_KEY>
InChIKey=LMDMJDCLPIVGQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3171481189316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
370.117823722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5248886933333328

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
370.3642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.845541148201505

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.748338687175867

> <JCHEM_PKA_STRONGEST_BASIC>
1.6710477430810693

> <JCHEM_POLAR_SURFACE_AREA>
112.49

> <JCHEM_REFRACTIVITY>
117.0343

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

$$$$


name: 361
definition_checksum: 473b5b3e1fec5dcb743094cacdcd8845
format: sdf
definition:
361
  Mrv0541 02241213082D          

 25 28  0  0  0  0            999 V2000
   -3.4838   -0.6450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    0.9242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    1.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5109   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0629   -1.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.6278    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
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  6  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  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
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07021

> <SMILES>
[H][C@]1(N)CN2C(C[C@]1([H])C1=CC(F)=C(F)C=C1F)=NC1=C2C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1

> <INCHI_KEY>
InChIKey=SOSYXEPELJIJHZ-RNCFNFMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13949387388157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.109231051

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13F3N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.8052412016666668

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
318.2964

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.264327217102482

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
77.8801

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,12R)-11-(2,4,5-trifluorophenyl)-1,5,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine

$$$$


name: 367
definition_checksum: 6553bcec9afad476fb4d34b56f199154
format: sdf
definition:
367
  Mrv0541 02241213082D          

 30 32  0  0  0  0            999 V2000
   -0.3688   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -0.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3457    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.2623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    3.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6325    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.6748    0.0000 O   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
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  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
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 23 25  2  0  0  0  0
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 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07022

> <SMILES>
NC(=N)C1=CC2=C(NC(=O)C3=CC=CC(=C3)S(=O)(=O)OCCCO)C=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)

> <INCHI_KEY>
InChIKey=PXERBGNIBOFZOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9735742523736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
427.120191487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.354151982357245

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
427.474

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.896376155992328

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.862740697527405

> <JCHEM_PKA_STRONGEST_BASIC>
11.49638591446023

> <JCHEM_POLAR_SURFACE_AREA>
142.57

> <JCHEM_REFRACTIVITY>
125.97669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-(3-hydroxypropoxysulfonyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE

$$$$


name: 368
definition_checksum: 454956695655c1dabbb27fd7e974ade9
format: sdf
definition:
368
  Mrv0541 02241213092D          

 30 32  0  0  0  0            999 V2000
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   -0.8741   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548   -1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -2.4210    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -3.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8271   -2.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    0.8790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8741    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    2.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    3.3540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597    2.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -5.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -4.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  4 12  1  0  0  0  0
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  7 11  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 27  1  1  0  0  0
 10 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 26  1  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
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07023

> <SMILES>
[H][C@@](CNC(N)=N)(OC(=O)C1=CC=CN=C1)C1=CC=C(C=C1)B1OC[C@@]([H])(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=HGLWHYRZHMOCMC-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72256503235839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
384.160500268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
2.3693

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
384.194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654274177022884

> <JCHEM_PKA_STRONGEST_BASIC>
11.701497677366175

> <JCHEM_POLAR_SURFACE_AREA>
139.78000000000003

> <JCHEM_REFRACTIVITY>
106.37719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE

$$$$


name: 371
definition_checksum: 76abcbfdbdb6dccb8246e2659c5331be
format: sdf
definition:
371
  Mrv0541 02241213092D          

 28 31  0  0  0  0            999 V2000
   -0.1050   -2.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2484   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07024

> <SMILES>
CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3

> <INCHI_KEY>
InChIKey=CEXBEGBNDJVZPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87962130538047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
403.072572593

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2642907579999998

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
403.406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.475745183455613

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403862899480528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8258501368427043

> <JCHEM_POLAR_SURFACE_AREA>
124.37

> <JCHEM_REFRACTIVITY>
102.54169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxochromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE

$$$$


name: 373
definition_checksum: a476bd6ee50825b84319cfe0e5403084
format: sdf
definition:
373
  Mrv0541 02241213092D          

 29 33  0  0  0  0            999 V2000
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   -4.9259   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2759   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1814   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -2.3605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -4.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -2.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -5.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    0.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 29  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07025

> <SMILES>
NCC1CCN(CC2=CC3=C(NC(=C3)C3=CC4=CC=CC=C4NC3=O)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)

> <INCHI_KEY>
InChIKey=KBIHHEGEALBUMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.419697238980014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.771184321348486

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
386.4894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.882079217632121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.763629222834101

> <JCHEM_PKA_STRONGEST_BASIC>
10.271398060149027

> <JCHEM_POLAR_SURFACE_AREA>
74.15

> <JCHEM_REFRACTIVITY>
119.43779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE

$$$$


name: 37A
definition_checksum: a0cb70876f5cb3aa505d7ae5b6f3aa4c
format: sdf
definition:
37A
  Mrv0541 02241213092D          

 31 34  0  0  0  0            999 V2000
    2.4554    1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    1.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3923    1.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    2.4427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2620    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    1.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    0.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    2.0694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4655    0.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    2.5901    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  6  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  1  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  6  0  0  0
  6  7  1  0  0  0  0
  7 12  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
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07026

> <SMILES>
[H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1

> <INCHI_KEY>
InChIKey=PPLDARNGJSQINK-OKZBNKHCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76828848356884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.148120797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.5073523066666663

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
383.3978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.549577454336536

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.042815250255599

> <JCHEM_PKA_STRONGEST_BASIC>
-4.102401171856085

> <JCHEM_POLAR_SURFACE_AREA>
100.13000000000001

> <JCHEM_REFRACTIVITY>
99.55500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,7R)-3-N-hydroxy-7-N-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE

$$$$


name: 37U
definition_checksum: f58e0747cafc02fe36a25e46bde7bdaa
format: sdf
definition:
37U
  Mrv0541 02241213092D          

 29 31  0  0  0  0            999 V2000
    0.0980    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.0035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3779   -0.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1518   -1.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    3.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    4.5410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  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
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 29  1  6  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  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07027

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=JGZSVYZIJHGHMA-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54619802460869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
369.185255232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.097670139

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
369.4326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.666671083473467

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542973128104

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
101.65070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide

$$$$


name: 388
definition_checksum: e2b06c0057250acd66d022cb86c882f0
format: sdf
definition:
388
  Mrv0541 02241213092D          

 24 25  0  0  0  0            999 V2000
    2.8586   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -2.5247    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -4.9997    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.1878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.4297    0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    3.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07028

> <SMILES>
OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=C(F)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)

> <INCHI_KEY>
InChIKey=ZLIGBZRXAQNUFO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.58104901707034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.962226436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12BrClFNO4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.6078465739999994

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
416.626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.843915468083662

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973582032109015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3532009154852793

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
89.83749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID

$$$$


name: 391
definition_checksum: 8639f3ce61c01a3d6550c86efa7841af
format: sdf
definition:
391
  Mrv0541 02241213092D          

 29 33  0  0  0  0            999 V2000
   -2.1629   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5528   -1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4460   -2.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  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
 25 26  1  0  0  0  0
 25 29  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>
DB07029

> <SMILES>
CC1=NC(OC2=CC=C(C=C2)N2C=CN=C2)=NC(OC2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3

> <INCHI_KEY>
InChIKey=QQBNDYARFVOEGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4601896941403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
388.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.2195000000000005

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
388.3761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.431903761577222

> <JCHEM_POLAR_SURFACE_AREA>
80.52

> <JCHEM_REFRACTIVITY>
113.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(imidazol-1-yl)phenoxy]-6-methylpyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

$$$$


name: 393
definition_checksum: 299cddf5dfa9417c9cfc2f7445a6ce69
format: sdf
definition:
393
  Mrv0541 02241213092D          

 25 26  0  0  0  0            999 V2000
    3.9494    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494    2.4627    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6639    2.8752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2349    2.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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M  CHG  2   2   1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07030

> <SMILES>
OC(=O)COC1=CC(Cl)=CC=C1C(=O)NCC1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)

> <INCHI_KEY>
InChIKey=VABIMMIJVWNHFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.28086076525686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
364.046213865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.6363762016666663

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
364.737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.577284941834908

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.997382160923513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490920262653017

> <JCHEM_POLAR_SURFACE_AREA>
121.44999999999999

> <JCHEM_REFRACTIVITY>
89.32300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID

$$$$


name: 394
definition_checksum: 280f5140884684347a474639570c700e
format: sdf
definition:
394
  Mrv0541 02241213092D          

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   -2.1913   -0.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -1.6227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7636    0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    1.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -0.2138    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
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  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
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  6  0  0  0
 22 30  1  6  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07031

> <SMILES>
[H][C@](O)(C(=O)NC1=CC=C(C=C1F)C(O)=O)C1=CC2=C(C=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=AANFHDFOMFRLLR-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.266859430282416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.18458653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-4-[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)acetamido]benzoic acid

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.756809025333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
399.4552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.146245188641284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8707233744032328

> <JCHEM_PKA_STRONGEST_BASIC>
-3.942383091578347

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
109.98329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-4-[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID

$$$$


name: 397
definition_checksum: a0e15518009a2828f897ef1885f896c4
format: sdf
definition:
397
  Mrv0541 02241213092D          

 17 19  0  0  0  0            999 V2000
    2.5142   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -0.0874    0.0000 O   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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  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  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
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07032

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(O1)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H

> <INCHI_KEY>
InChIKey=SNNNDCMXZYWCCI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.135527125546446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-benzofuran-5-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0924650589999993

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
226.2274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.734682411823723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131068836834151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275509670137707

> <JCHEM_POLAR_SURFACE_AREA>
53.60000000000001

> <JCHEM_REFRACTIVITY>
63.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-benzofuran-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL

$$$$


name: 39Z
definition_checksum: b6e72479729cb0723c17c92d6296b0e3
format: sdf
definition:
39Z
  Mrv0541 02241213092D          

 19 21  0  0  0  0            999 V2000
   -2.3599   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -2.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9369   -2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -3.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -2.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  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
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 19  1  1  0  0  0
 11 18  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07033

> <SMILES>
[H][C@](C)(C1=CC=CN1)C1=C2C=C(O)C=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=VWQVBIPGKIAUGA-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07028471211754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.286081164333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
240.2573

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.505952277804116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.408828870889543

> <JCHEM_PKA_STRONGEST_BASIC>
0.4539030551404686

> <JCHEM_POLAR_SURFACE_AREA>
65.44999999999999

> <JCHEM_REFRACTIVITY>
71.1374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE

$$$$


name: 3A3
definition_checksum: 9312071932ad2d5f412193c522d268bc
format: sdf
definition:
3A3
  Mrv0541 02241213092D          

 25 27  0  0  0  0            999 V2000
    4.7191    0.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080   -0.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  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 17  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07034

> <SMILES>
ON=C1C2=CC(OCC(O)=O)=CC=C2C2=C1C=C(OCC(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=VOKATEXROYSXDW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20083196232589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
343.069201775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5694575735118346

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
343.2876

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5543529983220123

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.957063338710098

> <JCHEM_PKA_STRONGEST_BASIC>
1.5583558261183494

> <JCHEM_POLAR_SURFACE_AREA>
125.65

> <JCHEM_REFRACTIVITY>
84.62899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)fluoren-2-yl]oxy}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID

$$$$


name: 3AC
definition_checksum: 54c73b7b86ea8a7bc1c2cf307168d0d0
format: sdf
definition:
3AC
  Mrv0541 02241213092D          

 22 23  0  0  0  0            999 V2000
    1.2750    0.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.1389    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -1.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    2.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    5.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    4.6764    0.0000 C   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  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07035

> <SMILES>
CCC1=C(C)NC(=O)C(I)=C1OC1=CC=CC(\C=C\C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

> <INCHI_KEY>
InChIKey=XMFUXIRAVPMVRS-FNORWQNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4992110651678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
406.017821154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15IN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{3-[(5-ethyl-3-iodo-6-methyl-2-oxo-1,2-dihydropyridin-4-yl)oxy]phenyl}prop-2-enenitrile

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.684844916333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
406.2177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344248951358631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74431826048589

> <JCHEM_POLAR_SURFACE_AREA>
62.12

> <JCHEM_REFRACTIVITY>
98.22980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1H-pyridin-4-yl)oxy]phenyl}prop-2-enenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE

$$$$


name: 3AS
definition_checksum: 7e0669d93dce16ac15eee01c22ebfce0
format: sdf
definition:
3AS
  Mrv0541 02241213092D          

 29 32  0  0  0  0            999 V2000
   -1.7553   -2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    0.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8078    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -0.6896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3285   -1.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4961   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -2.5012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -2.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -1.9166    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 23  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6 27  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 22  1  0  0  0  0
 14  6  1  0  0  0  0
 14 28  1  6  0  0  0
 15 16  1  0  0  0  0
 15 14  1  0  0  0  0
 15 29  1  6  0  0  0
 16  4  2  0  0  0  0
 17  1  2  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26  1  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07036

> <SMILES>
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=GPFRMIHXGMVMGF-BZSNNMDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7022994455029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
362.132965538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20F2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.472608884333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
362.3672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.980579090398827

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310700190637055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062423099138413

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
92.65829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

$$$$


name: 3B3
definition_checksum: dddb315f41896cdfb54085b004802709
format: sdf
definition:
3B3
  Mrv0541 02241213092D          

 20 21  0  0  0  0            999 V2000
   -0.8682    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7041   -0.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.5327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.7077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9897   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  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
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  17  -1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07037

> <SMILES>
[H][C@](O)(CN)CNC1=C2N=CC=CC2=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MBZPCTWLFNYBND-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.277898605371508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
262.106590334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.1163440373333336

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
262.2646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.528257386420442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.440987311524022

> <JCHEM_PKA_STRONGEST_BASIC>
9.201753954713837

> <JCHEM_POLAR_SURFACE_AREA>
116.99

> <JCHEM_REFRACTIVITY>
71.41010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL

$$$$


name: 3B4
definition_checksum: c1f27a2f42bf354b13fcc73bed20a867
format: sdf
definition:
3B4
  Mrv0541 02241213092D          

 16 17  0  0  0  0            999 V2000
   -0.4980    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  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 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07038

> <SMILES>
OC(=O)C1=CC=CC=C1NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)

> <INCHI_KEY>
InChIKey=JSXMFCCPQQJLCR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17959740313392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
219.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(cyclohexylamino)benzoic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
3.5528773830000002

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
219.2796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.50426898998805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1740677520720855

> <JCHEM_PKA_STRONGEST_BASIC>
5.021334090219825

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
64.52220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(cyclohexylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(cyclohexylamino)benzoic acid

$$$$


name: 3B6
definition_checksum: 6d1f84a9f19008c23e70ffe773c10089
format: sdf
definition:
3B6
  Mrv0541 02241213092D          

 25 26  0  0  0  0            999 V2000
   -1.6739   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.0310    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    2.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -0.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.0310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7715   -0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853   -2.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.2685    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  7  2  0  0  0  0
  5  6  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  1  0  0  0
 13 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 25  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
 21 24  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07039

> <SMILES>
C[C@](O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC=C(C#N)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=RXSZCFAPSDTELY-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44005040077657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
447.007984749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14IN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
3.3236167729999995

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
447.2265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822792895892125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.947120387829477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036684744499637

> <JCHEM_POLAR_SURFACE_AREA>
106.14000000000001

> <JCHEM_REFRACTIVITY>
102.43970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

$$$$


name: 3B8
definition_checksum: 6e6b5f431684415322c889d1feaa1494
format: sdf
definition:
3B8
  Mrv0541 02241213092D          

 20 22  0  0  0  0            999 V2000
    2.6186   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    0.5660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    1.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  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>
DB07040

> <SMILES>
NC(=O)C1=C(N)N=C2OC3=C(C=C(F)C=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)

> <INCHI_KEY>
InChIKey=GCHMLYYPYFXLQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.059803197481116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.054969342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.7452991299999998

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MASS>
273.2193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445055141350654

> <JCHEM_PKA_STRONGEST_BASIC>
1.186254620061848

> <JCHEM_POLAR_SURFACE_AREA>
108.3

> <JCHEM_REFRACTIVITY>
69.2816

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-7-fluoro-5-oxochromeno[2,3-b]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

$$$$


name: 3B9
definition_checksum: 14c84e58a8658882a051cb673b12d981
format: sdf
definition:
3B9
  Mrv0541 02241213092D          

 32 35  0  0  0  0            999 V2000
    2.9719   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    2.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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 13  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07041

> <SMILES>
CC(C)(CNC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=NC2=NC(N)=NC(N)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)

> <INCHI_KEY>
InChIKey=FDJWFDQRPKKBFA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2751244575406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
428.196074042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.864348177000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
428.4864

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.091944837797666

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.89374364689209

> <JCHEM_PKA_STRONGEST_BASIC>
4.1060760987704485

> <JCHEM_POLAR_SURFACE_AREA>
129.04

> <JCHEM_REFRACTIVITY>
125.95790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

$$$$


name: 3BA
definition_checksum: 273a7a22df6b4d4d16e7e176dd0fef7b
format: sdf
definition:
3BA
  Mrv0541 02241213092D          

 26 28  0  0  0  0            999 V2000
   -1.8271   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6182   -2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    2.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982    0.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    1.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    3.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07042

> <SMILES>
CC(C)(C)C1=NC2=NC(N)=C(C=C2C(NCCC2=CNC=N2)=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)

> <INCHI_KEY>
InChIKey=XESUNWBIAADLPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49018562269654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
354.191657366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N8O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.218261905333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
354.4096

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.512088487892772

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58185105694001

> <JCHEM_PKA_STRONGEST_BASIC>
6.703595207867035

> <JCHEM_POLAR_SURFACE_AREA>
148.48999999999998

> <JCHEM_REFRACTIVITY>
102.88739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

$$$$


name: 3BD
definition_checksum: de4a1e73d7f0a8d461e432d620d25b1a
format: sdf
definition:
3BD
  Mrv0541 02241213092D          

 30 33  0  0  0  0            999 V2000
    2.6958    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    3.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    1.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    1.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -1.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -2.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -2.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07043

> <SMILES>
CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)

> <INCHI_KEY>
InChIKey=CKLCIJCZOIDJQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05172983969449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
407.218206467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N9O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.4511483656666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
407.4722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643199637251534

> <JCHEM_PKA_STRONGEST_BASIC>
3.252230957037914

> <JCHEM_POLAR_SURFACE_AREA>
140.04

> <JCHEM_REFRACTIVITY>
118.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide

$$$$


name: 3BE
definition_checksum: 7e4585cf6e8ea06a438496352bdc675e
format: sdf
definition:
3BE
  Mrv0541 02241213092D          

 22 23  0  0  0  0            999 V2000
    2.2405    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    0.4530    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.4530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.0405    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    2.5155    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07044

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+

> <INCHI_KEY>
InChIKey=VOWXAXNVAGLOGM-NGYBGAFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74927556844355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.816330105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Br3N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.662261976333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
492.945

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.940807773602148

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441517389918059

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21263595089236131

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
95.06569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

$$$$


name: 3BK
definition_checksum: b97e39b854a0c4f1d5db86331eb7bf19
format: sdf
definition:
3BK
  Mrv0541 02241213092D          

 33 36  0  0  0  0            999 V2000
   -1.6097    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.0126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.4163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -0.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5802   -1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -2.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3502   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -3.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3568   -2.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -1.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3568   -0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -2.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  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
  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  2  0  0  0  0
 11 20  1  0  0  0  0
 12 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
 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
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 32  1  6  0  0  0
 28 29  1  1  0  0  0
 28 33  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07045

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C(NCC3=CC=C(Cl)C(Cl)=C3)=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=VBJKVZXRYLCYGQ-XNIJJKJLSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.565116960069886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
440.076658508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18Cl2N6O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
0.9986267306666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
441.269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890567818130371

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45219489988084

> <JCHEM_PKA_STRONGEST_BASIC>
4.695740341063434

> <JCHEM_POLAR_SURFACE_AREA>
151.57

> <JCHEM_REFRACTIVITY>
107.08489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

$$$$


name: 3BM
definition_checksum: 126abf52f6dbcb2a6f72caf03b142b03
format: sdf
definition:
3BM
  Mrv0541 02241213092D          

 27 28  0  0  0  0            999 V2000
   -2.9234   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.2429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7923    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669   -2.2321    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -2.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.2429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  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 24  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 19 27  1  6  0  0  0
 20 22  1  0  0  0  0
 23  4  1  0  0  0  0
 26 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07046

> <SMILES>
[H][C@@](O)(CO)CONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=FCADPEDUULETPK-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.629210065194854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
497.965484483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14ClF2IN2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.436546954333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
498.648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.70374221417201

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.972611885096459

> <JCHEM_PKA_STRONGEST_BASIC>
-2.969857538559772

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
100.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluorobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide

$$$$


name: 3CA
definition_checksum: 2c3587f39d9fc4a88adbaf2589f9b2ee
format: sdf
definition:
3CA
  Mrv0541 02241213102D          

 18 19  0  0  0  0            999 V2000
    1.7306    2.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    0.3687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -2.1063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.1063    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07047

> <SMILES>
OC(=O)C1=CC(=CC=C1O)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

> <INCHI_KEY>
InChIKey=SKAFZYDMDHPPJM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.486857739646133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
281.985049536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8Cl2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dichlorophenyl)-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.832578117

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
283.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.808663616898805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6964395366889273

> <JCHEM_PKA_STRONGEST_BASIC>
-6.300256586842573

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.04090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dichlorophenyl)-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID

$$$$


name: 3CC
definition_checksum: e56f3472b369c62205f3a1a21e70d6d1
format: sdf
definition:
3CC
  Mrv0541 02241213102D          

 24 25  0  0  0  0            999 V2000
    1.9657   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.6283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8082   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -4.0412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -4.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   -3.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -4.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -0.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  6  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
  8 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  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
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07048

> <SMILES>
[H][C@]1(CC2=C(C1)C=C(C=C2)S(N)(=O)=O)NC(=O)C(CCC)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=XBYJCVDSFWJBSM-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62994024361268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.166413398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.934005191333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
338.465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14849803891515

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.187800020605144

> <JCHEM_PKA_STRONGEST_BASIC>
0.6137454204380044

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
91.47330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide

$$$$


name: 3CZ
definition_checksum: c58f5d8b448b06791dbb59c8c9284833
format: sdf
definition:
3CZ
  Mrv0541 02241213102D          

 30 32  0  0  0  0            999 V2000
   -1.3347    5.6064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6202    5.1939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0943    5.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    4.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8087    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.5811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.9483    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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  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
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 16  1  0  0  0  0
 12 30  1  6  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  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07049

> <SMILES>
[H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=SOFGQQQVQZQJFS-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.678750595607724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
417.172227057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[(4-tert-butylbenzene)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.666483989666669

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
417.522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5384751427287404

> <JCHEM_POLAR_SURFACE_AREA>
86.44

> <JCHEM_REFRACTIVITY>
114.96730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine

$$$$


name: D8W
definition_checksum: c4a2303fc414ad94ee14867025950006
format: sdf
definition:
D8W
  Mrv0541 02241213332D          

 19 20  0  0  0  0            999 V2000
   -1.7584    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    1.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -1.3354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -2.7874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -2.3025    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  2  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 12 15  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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07050

> <SMILES>
NS(=O)(=O)C1=NN=C(NS(=O)(=O)C2=CC=CC=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)

> <INCHI_KEY>
InChIKey=PWDGTQXZLNDOKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.638181593684017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
319.970766834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N4O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-S-benzene-1,3,4-thiadiazole-2,5-disulfonamido

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.21048796266666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
320.369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.031427554666176

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.400245198349013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.77649013168563

> <JCHEM_POLAR_SURFACE_AREA>
132.11

> <JCHEM_REFRACTIVITY>
69.32589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-S-benzene-1,3,4-thiadiazole-2,5-disulfonamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide

$$$$


name: 3DE
definition_checksum: 28ea888b2c99dc73048e090f2fe239ec
format: sdf
definition:
3DE
  Mrv0541 02241213102D          

 18 19  0  0  0  0            999 V2000
    1.1583    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.1927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6104   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -1.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    1.3143    0.0000 O   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 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07051

> <SMILES>
CCOC(=O)C1=C(C)N([NH+]=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=BUIZDUYEIRRDAV-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.547444449628145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
245.129002798

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H17N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
2.7502807330000008

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
245.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9871611461185146

> <JCHEM_POLAR_SURFACE_AREA>
45.370000000000005

> <JCHEM_REFRACTIVITY>
92.14690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(ethoxycarbonyl)-3,5-dimethyl-2-phenylpyrazol-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

$$$$


name: 3DH
definition_checksum: 0d9cfc4ffdcaca74e8b69ef5bdc0f1cd
format: sdf
definition:
3DH
  Mrv0541 02241213102D          

 25 27  0  0  0  0            999 V2000
   -1.5966   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -1.9339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6053   -1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603   -0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6053    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    2.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    2.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 22  1  6  0  0  0
  6 11  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 24  1  1  0  0  0
 11 12  1  1  0  0  0
 11 25  1  6  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  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
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07052

> <SMILES>
[H][C@]1(CSCC)O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=HMXHURAGFHWODC-WOUKDFQISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.60185519765141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
311.105210125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(ethylsulfanyl)methyl]oxolane-3,4-diol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.3554627353333335

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
311.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012975414117204

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471827501350823

> <JCHEM_PKA_STRONGEST_BASIC>
4.988448217054972

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
78.827

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(ethylsulfanyl)methyl]oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-S-ethyl-5'-thioadenosine

$$$$


name: 3EA
definition_checksum: f4c842e03f387cbb54a0da0d3daf7628
format: sdf
definition:
3EA
  Mrv0541 02241213102D          

 34 37  0  0  0  0            999 V2000
   -2.4684   -2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919    2.7529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.7133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    2.2232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -0.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    2.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    1.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223    0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  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 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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  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  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  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
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07053

> <SMILES>
CCCC1=C2ON=C(C2=CC=C1OCCCOC1=CC2=C(C=C1)N(CC(O)=O)C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

> <INCHI_KEY>
InChIKey=TWVYNPULGKGJOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.02180993312008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.155906471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23F3N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-1H-indol-1-yl]acetic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.369686070000001

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
476.445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9562715039415197

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6854331153906297

> <JCHEM_POLAR_SURFACE_AREA>
86.72

> <JCHEM_REFRACTIVITY>
117.62119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)indol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID

$$$$


name: 3FP
definition_checksum: fb1401b29b1ed83b7a7b90ad0bc43364
format: sdf
definition:
3FP
  Mrv0541 02241213102D          

 34 36  0  0  0  0            999 V2000
   -1.5881    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    1.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    2.6520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -0.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -2.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026    4.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    4.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    3.5875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    5.0164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6987   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   -2.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -1.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  6  0  0  0
 28 34  1  6  0  0  0
 29 32  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07054

> <SMILES>
[H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=OSCWQKTUILTARV-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.06912650092522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
465.178787825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23F4N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.369690799333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
465.4439

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.145074118971

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.223985340688333

> <JCHEM_PKA_STRONGEST_BASIC>
8.698700147760276

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
116.9566

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL

$$$$


name: 3G3
definition_checksum: b901f52f4900ead48ca2d382e884991a
format: sdf
definition:
3G3
  Mrv0541 02241213102D          

 18 20  0  0  0  0            999 V2000
    0.4029    1.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    0.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -1.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.9669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592   -0.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    0.1130    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  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 18  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07055

> <SMILES>
O=C1N(CCC2=NN=NN2)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H9N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2,(H,12,13,14,15)

> <INCHI_KEY>
InChIKey=DEOJDUHRJBKATO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2976891817351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
243.075624557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.20754123333333313

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
243.2215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.417171135553207

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2295260082969213

> <JCHEM_POLAR_SURFACE_AREA>
91.84

> <JCHEM_REFRACTIVITY>
65.11110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

$$$$


name: 3G4
definition_checksum: 07565771f407137555fd56d48909f2c2
format: sdf
definition:
3G4
  Mrv0541 02241213102D          

 26 27  0  0  0  0            999 V2000
   -4.3986    2.1336    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    3.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    2.1336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -1.9914    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  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 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
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  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>
DB07056

> <SMILES>
CCN(CC)C(=O)CC1=CC=CC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

> <INCHI_KEY>
InChIKey=JNWQLOFSMUGRNY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28079350123073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.107039982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-[(3-chloro-2-methylbenzene)sulfonamido]pyridin-2-yl}-N,N-diethylacetamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3327863106666675

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
395.904

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.802848637401282

> <JCHEM_PKA_STRONGEST_BASIC>
1.6780990631250547

> <JCHEM_POLAR_SURFACE_AREA>
79.36999999999999

> <JCHEM_REFRACTIVITY>
102.94120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

$$$$


name: 3GV
definition_checksum: c67256754a58a702b16f8883590d71ab
format: sdf
definition:
3GV
  Mrv0541 02241213102D          

 17 18  0  0  0  0            999 V2000
    1.1034    1.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.8852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8007    1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    1.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6 17  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07057

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=FPQOSKXLHCTVED-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.433775500003215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
221.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.3771118676666665

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
221.2093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.72169212271603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.816629173375312

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197257386656197

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
54.99900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$


name: 3HT
definition_checksum: 2ac1a82a81c8face98da60263e5fb94d
format: sdf
definition:
3HT
  Mrv0541 02241213102D          

 23 26  0  0  0  0            999 V2000
   -2.7457   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    0.5433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -0.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -2.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -2.8594    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 20  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6 19  2  0  0  0  0
  8 16  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20  9  1  0  0  0  0
 21  1  2  0  0  0  0
 21  5  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07058

> <SMILES>
COC1=CC=C(C=C1)N1C=NC2=C1C=C(C=C2)C1=NNC(=S)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)

> <INCHI_KEY>
InChIKey=QBVJMUOTMRYUKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.96256372431522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.068096338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[1-(4-methoxyphenyl)-1H-1,3-benzodiazol-6-yl]-2,3-dihydro-1,3,4-oxadiazole-2-thione

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.934733456529291

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
324.357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.474721535495661

> <JCHEM_PKA_STRONGEST_BASIC>
4.938713540205141

> <JCHEM_POLAR_SURFACE_AREA>
60.67

> <JCHEM_REFRACTIVITY>
100.24449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(4-methoxyphenyl)-1,3-benzodiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazole-2(3H)-thione

$$$$


name: 3IG
definition_checksum: 11d56f98d1f85cfb5c11ad84ea80457f
format: sdf
definition:
3IG
  Mrv0541 02241213102D          

 29 31  0  0  0  0            999 V2000
   -1.8784    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    2.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    4.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.6427    0.0000 O   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  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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 16  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  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 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07059

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC2=C(OC(C)(C)C(=O)N2CCNC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

> <INCHI_KEY>
InChIKey=GBXSOZDYCSBLQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10297968151333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.206638728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8130855936666679

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
398.4588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.250334485883656

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.180010641145302

> <JCHEM_PKA_STRONGEST_BASIC>
7.7744911087221755

> <JCHEM_POLAR_SURFACE_AREA>
136.45999999999998

> <JCHEM_REFRACTIVITY>
111.221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE

$$$$


name: 3IL
definition_checksum: fa8cfdd8183bec5f120a7de49585ab44
format: sdf
definition:
3IL
  Mrv0541 02241213102D          

 16 17  0  0  0  0            999 V2000
   -0.2404   -1.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8544    0.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.9371    0.0000 H   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  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07060

> <SMILES>
[H][C@](O)(CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=XGILAAMKEQUXLS-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.696394845517233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
205.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2832588426666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
205.2099

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.152490662605057

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14137302327962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8533048960573746

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
54.545300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(INDOL-3-YL) LACTATE

$$$$


name: 3LP
definition_checksum: 8e7e17a510c2ea63624dbc8fff60a6b0
format: sdf
definition:
3LP
  Mrv0541 02241213102D          

 26 29  0  0  0  0            999 V2000
    0.0871   -0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8016    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 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  1  0  0  0  0
 12 21  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
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  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>
DB07061

> <SMILES>
[H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
InChIKey=AXYFCRIRLKSCRR-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20896723948852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.251463656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.829985308333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
340.5023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43815209346014

> <JCHEM_PKA_STRONGEST_BASIC>
10.209161790833226

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
104.29719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(cyclohexylamino)-3-(3-methyl-5,6,7,8-tetrahydrocarbazol-9-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL

$$$$


name: 3MS
definition_checksum: de4f92a8557bdbad2f04e24f32679179
format: sdf
definition:
3MS
  Mrv0541 02241213102D          

 33 36  0  0  0  0            999 V2000
   -1.9667    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    3.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    3.5729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    3.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.2729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    1.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -0.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.9646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516   -0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 30  1  0  0  0  0
  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  2  0  0  0  0
  4 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  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
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07062

> <SMILES>
CC(C)CCN1N2C=CC=C2C(O)=C(C1=O)C1=NC2=C(C=C(NS(C)(=O)=O)C=C2)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)

> <INCHI_KEY>
InChIKey=FTVCONULIKITPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.02201285112942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
493.108974873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N5O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
-0.10564923599999887

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
493.557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.440356880219271

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.817767113441237

> <JCHEM_PKA_STRONGEST_BASIC>
-3.078218002096044

> <JCHEM_POLAR_SURFACE_AREA>
150.17000000000002

> <JCHEM_REFRACTIVITY>
125.12349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxopyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

$$$$


name: 3NA
definition_checksum: 6d41657bd2798492da9ad81d08eafe36
format: sdf
definition:
3NA
  Mrv0541 02241213102D          

 26 29  0  0  0  0            999 V2000
   -0.4585   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300   -0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    0.4215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.5611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    2.7389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    1.9139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    1.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  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>
DB07063

> <SMILES>
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

> <INCHI_KEY>
InChIKey=KYHVTMFADJNSGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81078186388425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.049332911

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H11F3N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.299403491666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
376.352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215477999117005

> <JCHEM_PKA_STRONGEST_BASIC>
1.4487013908274717

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
89.00829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID

$$$$


name: 3QC
definition_checksum: 90ae21969927342bba6f3ca89ba7d374
format: sdf
definition:
3QC
  Mrv0541 02241213102D          

 25 27  0  0  0  0            999 V2000
    0.8837    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -3.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    0.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8837   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.6992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.8303    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
  1 16  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 12  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 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 15 25  1  6  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07064

> <SMILES>
[H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=HPVCRUIDFODATB-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.560939640620944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5172862806666663

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
324.4168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43624274937147

> <JCHEM_PKA_STRONGEST_BASIC>
-1.640753085636176

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
97.28149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE

$$$$


name: 3SC
definition_checksum: 7e23698be017049689b291528c560959
format: sdf
definition:
3SC
  Mrv0541 02241213102D          

 28 31  0  0  0  0            999 V2000
   -2.2779    1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -0.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    1.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933   -4.1414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.8482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.4586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2836    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  1  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07065

> <SMILES>
ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2

> <INCHI_KEY>
InChIKey=AHPKUZJCNHGFQA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1633917711192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
426.022120518

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12Cl2N6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.260407229

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
427.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.020522069975782

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
123.91559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: 3TH
definition_checksum: 7640e7d4e15dc87fddff6327c6c2b1e2
format: sdf
definition:
3TH
  Mrv0541 02241213102D          

 24 27  0  0  0  0            999 V2000
   -3.9222    1.8791    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -0.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.6462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    0.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -0.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8491    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9925   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.3685    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  1  0  0  0
 14 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07066

> <SMILES>
[H][C@]1(CC2=C(NC1=O)C=CC=C2)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=LJAHIGGEXIWVJG-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09856393738255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
345.03387504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12ClN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.136241409333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
345.803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.021636631490448

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.293987928378654

> <JCHEM_PKA_STRONGEST_BASIC>
-2.002392774643508

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
88.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$


name: 3TP
definition_checksum: 5331130a9d0b1000f0db43c136b4dc99
format: sdf
definition:
3TP
  Mrv0541 02241213102D          

 28 30  0  0  0  0            999 V2000
    2.5410   -2.8681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7125   -3.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -4.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771   -4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521   -4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4972   -3.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -0.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.5580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -3.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -2.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  1  0  0  0
  1 27  1  1  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  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 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 26  1  1  0  0  0
 15 28  1  1  0  0  0
 19 20  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07067

> <SMILES>
[H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

> <INCHI_KEY>
InChIKey=SQCDMTZMCHZYGO-FZMZJTMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8913025947237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
378.136175902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7847826416666671

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
378.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.860855926336285

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.222593023569885

> <JCHEM_PKA_STRONGEST_BASIC>
7.528955123975815

> <JCHEM_POLAR_SURFACE_AREA>
119.38999999999999

> <JCHEM_REFRACTIVITY>
108.14959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE

$$$$


name: 3UN
definition_checksum: 241785b0602e97d581c3686742ca379c
format: sdf
definition:
3UN
  Mrv0541 02241213102D          

 33 33  0  0  0  0            999 V2000
   -1.2359   -3.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    0.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    0.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -2.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -3.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235   -4.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -4.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07068

> <SMILES>
CCOC(=O)C(CCNC(=O)OC(C)(C)C)(CC1=CC=C(NS(O)(=O)=O)C=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)

> <INCHI_KEY>
InChIKey=VHLMZWXTBDMYOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.986058536745034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
488.182851322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32N2O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.2367263373333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
488.552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.325921757824595

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3867461961061531

> <JCHEM_PKA_STRONGEST_BASIC>
-6.928999926128732

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
118.77739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(2-{2-[(tert-butoxycarbonyl)amino]ethyl}-3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)phenyl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID

$$$$


name: 3XH
definition_checksum: a36333bb0b4c47b796342ea7f65588ea
format: sdf
definition:
3XH
  Mrv0541 02241213102D          

 14 14  0  0  0  0            999 V2000
   -3.0387    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07069

> <SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <INCHI_KEY>
InChIKey=XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.466765939710772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
195.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.2219801626666666

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
195.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826079128366644

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2466686569179415

> <JCHEM_PKA_STRONGEST_BASIC>
-1.618556950053763

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
48.098600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-hydroxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyhippuric acid

$$$$


name: 401
definition_checksum: ab8e69d14cc02448aeb79da1aecaadbf
format: sdf
definition:
401
  Mrv0541 02241213102D          

 31 32  0  0  0  0            999 V2000
   -1.1637    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    4.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    3.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.9752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1637    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -0.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.9748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.2748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -4.4498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -4.4498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    3.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4 31  1  1  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
 10 16  1  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
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07070

> <SMILES>
[H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=BDLLIPYDNFENMY-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94015557349747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.140670985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21F4NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.704786343333335

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
427.3894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.150786603200991

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076213432358954

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8979475435255666

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
102.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

$$$$


name: 412
definition_checksum: 75f396dddf2be7bd1cf7e237d03f46df
format: sdf
definition:
412
  Mrv0541 02241213102D          

 20 21  0  0  0  0            999 V2000
    0.6209    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -0.3370    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8282   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -1.7828    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
  1  7  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  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
 11 14  1  6  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  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 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07071

> <SMILES>
[H][C@@]1(CO)COB(O1)C1=CC=C(CCNC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=ZYCNKSJMJFKCBX-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.496207317248818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
263.144121923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.8458999999999999

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
263.101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654998094329255

> <JCHEM_PKA_STRONGEST_BASIC>
12.097794561093776

> <JCHEM_POLAR_SURFACE_AREA>
100.58999999999999

> <JCHEM_REFRACTIVITY>
77.5046

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE

$$$$


name: 417
definition_checksum: d6e4f82ed5f255f76ddf4f2cc9f3c368
format: sdf
definition:
417
  Mrv0541 02241213112D          

 32 35  0  0  0  0            999 V2000
    2.6459    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120    0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -0.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.7989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6409   -1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -1.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -0.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.5011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.7989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170   -1.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -3.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -3.8606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -2.8210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -3.3309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    1.6761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.6975    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 23  1  0  0  0  0
  2  3  2  0  0  0  0
  7  3  1  6  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 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  1  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 13  1  1  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 24  1  1  0  0  0
 12 32  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07072

> <SMILES>
[H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

> <INCHI_KEY>
InChIKey=CNKRZILQBKJWDS-WMFXKJRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.24270555851204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
419.154464863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19F6N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.376190653000001

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
419.3674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.87301817662304

> <JCHEM_POLAR_SURFACE_AREA>
59.97

> <JCHEM_REFRACTIVITY>
94.99070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE

$$$$


name: 41A
definition_checksum: 918eb71136e918ec8ee5da00c672c4d8
format: sdf
definition:
41A
  Mrv0541 02241213112D          

 18 20  0  0  0  0            999 V2000
    2.3257   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.6134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300   -0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.7214    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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  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  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 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07073

> <SMILES>
CC1(C)CC2=C(SC(=N2)N2CCOCC2)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=DZXMARZBAUMWLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.8466869287114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
266.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dimethyl-2-(morpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1071324586666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
266.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.311076713858274

> <JCHEM_PKA_STRONGEST_BASIC>
1.1776453631705839

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
70.89550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-2-(morpholin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one

$$$$


name: 421
definition_checksum: ef26782ba71837887e66c785e5ca1e0d
format: sdf
definition:
421
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
   -0.2940   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    3.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -2.1279    0.0000 C   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 10  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  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
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07074

> <SMILES>
COC(=O)C1=CC2=CC=C(C=C2C(NC(=O)C2=CC=CC(O)=C2C)=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

> <INCHI_KEY>
InChIKey=OUBRALHIKGRAMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0851443486958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
377.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methylbenzene)amido]naphthalene-2-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.598440855751777

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
377.3933

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.244776630305234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.156311609062634

> <JCHEM_PKA_STRONGEST_BASIC>
11.283257331071757

> <JCHEM_POLAR_SURFACE_AREA>
125.50000000000001

> <JCHEM_REFRACTIVITY>
118.76159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-carbamimidoyl-4-(3-hydroxy-2-methylbenzamido)naphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER

$$$$


name: 422
definition_checksum: 3384d7f6d23edeb80448e286fb3d4d2c
format: sdf
definition:
422
  Mrv0541 02241213112D          

 29 33  0  0  0  0            999 V2000
   -2.0828   -0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -0.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    4.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    3.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -2.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -3.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -4.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    4.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  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
 17 19  1  0  0  0  0
 19 29  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  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>
DB07075

> <SMILES>
NCC1CCN(CC2=CC3=C(NC(=C3)C3=NNC4=C3C=CC(=C4)C#N)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)

> <INCHI_KEY>
InChIKey=WBKUBPBCFYCSRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59193442384084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.206244798

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8174179926666665

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
384.4769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.082993019565517

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.023669310670744

> <JCHEM_PKA_STRONGEST_BASIC>
10.278329744040143

> <JCHEM_POLAR_SURFACE_AREA>
97.52000000000001

> <JCHEM_REFRACTIVITY>
116.26539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

$$$$


name: 426
definition_checksum: f8cc8ce80ab7af428fc58a347c122b35
format: sdf
definition:
426
  Mrv0541 02241213112D          

 28 31  0  0  0  0            999 V2000
   -4.0326    2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    3.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -2.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.9464    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  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
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07076

> <SMILES>
NC(=N)C1=CC2=CC=C(C=C2C=C1)C(=O)NC1=CC=CC(OC2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)

> <INCHI_KEY>
InChIKey=FWTQOPWAMQXIMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18358408283505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
373.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.6639021968300445

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
373.4476

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.790265799164679

> <JCHEM_PKA_STRONGEST_BASIC>
11.124455028608258

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
122.59059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE

$$$$


name: 427
definition_checksum: 4a03fc814b86418c759951e6ca95b3a2
format: sdf
definition:
427
  Mrv0541 02241213112D          

 18 19  0  0  0  0            999 V2000
    1.1478   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.7541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    0.9156    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7195    2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -3.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    1.2873    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
  1  7  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  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
 11 14  1  6  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07077

> <SMILES>
[H][C@@]1(CO)COB(O1)C1=CC=C(NC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=PTRUIYBNRUNGLM-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.374555247071687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
235.112821795

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14BN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
1.6425999999999998

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
235.047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.653791815270615

> <JCHEM_PKA_STRONGEST_BASIC>
9.436135451501658

> <JCHEM_POLAR_SURFACE_AREA>
100.58999999999999

> <JCHEM_REFRACTIVITY>
69.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE

$$$$


name: 43A
definition_checksum: 6c129d9c09033acdebce6636ad130811
format: sdf
definition:
43A
  Mrv0541 02241213112D          

 25 28  0  0  0  0            999 V2000
    3.0691   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -2.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -0.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    2.7612    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
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  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
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07078

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(C=C1)\C(=C\C1=CC=CN1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-

> <INCHI_KEY>
InChIKey=AYSXURJZVXBSRV-WJDWOHSUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.552579689398385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
332.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.4511041479999993

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
332.3526

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.216487752795482

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.823448883017923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.072173116681369

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
97.94790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE

$$$$


name: 440
definition_checksum: 51e2f26557a08c9d668e172840164fcc
format: sdf
definition:
440
  Mrv0541 02241213112D          

 18 18  0  0  0  0            999 V2000
   -0.5880    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07079

> <SMILES>
CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3

> <INCHI_KEY>
InChIKey=CARKQNSZFCLNKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.44229803394713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.054085758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1-thiol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.4938125726666662

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
284.394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18950371917812

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9250986805735195

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
76.7091

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol

$$$$


name: 444
definition_checksum: 7eaf782a3c7d22bed2c22ac62232d2d4
format: sdf
definition:
444
  Mrv0541 02241213112D          

 31 32  0  0  0  0            999 V2000
   -0.8635    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.4275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.3006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.7295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.6025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -2.2850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -3.1100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.4600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -2.2850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.4600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.1100    0.0000 F   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 10  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
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  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
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07080

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

> <INCHI_KEY>
InChIKey=SGIWFELWJPNFDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13691264324168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
481.03941779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12F9NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.766061893

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
481.333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64379302260819

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.445257812546665

> <JCHEM_PKA_STRONGEST_BASIC>
-6.103244232671826

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
90.51290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE

$$$$


name: 448
definition_checksum: 7b9bed5f20b236f55a5ae816ba89b43e
format: sdf
definition:
448
  Mrv0541 02241213112D          

 31 33  0  0  0  0            999 V2000
   -4.9182   -1.2531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.2531    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.3969    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3458   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0831   -0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 30  1  1  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  1  0  0  0
 19 31  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07081

> <SMILES>
[H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1

> <INCHI_KEY>
InChIKey=FDEXEPZGMKFCTG-PSASIEDQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.855688201843535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
421.133729421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17F6N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.795329184333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
421.3402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.784926661705635

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
102.18200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

$$$$


name: 44B
definition_checksum: bfa136a856c39a235c9069aa5146ac12
format: sdf
definition:
44B
  Mrv0541 02241213112D          

 22 22  0  0  0  0            999 V2000
    2.3018   -0.7937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    0.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.4917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.0642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.7622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.9372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -1.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.0477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.2227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  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
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07082

> <SMILES>
OC(C1=CC=C(NCC(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2

> <INCHI_KEY>
InChIKey=VHDRSZOHKKZOQF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.40578279007396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.046217728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8F9NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.5274986706666662

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
341.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.69823115000673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.508743855176823

> <JCHEM_PKA_STRONGEST_BASIC>
1.2303472567759446

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
58.9778

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

$$$$


name: 44U
definition_checksum: cd34c578a8424b40279966663c9db3f9
format: sdf
definition:
44U
  Mrv0541 02241213112D          

 30 32  0  0  0  0            999 V2000
   -4.0001    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    1.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3415    2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0559   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    1.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1156   -0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.4698    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 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  1  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  1  0  0  0
 10 22  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
  4 17  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 21 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 24 25  1  0  0  0  0
 25 15  2  0  0  0  0
 27 26  2  0  0  0  0
  9 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07083

> <SMILES>
[H][C@@](N)(C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1

> <INCHI_KEY>
InChIKey=HZKKJPDVZGOOPU-PZJWPPBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.205221973286726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
379.225977187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6086022340000006

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
379.4953

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.843712733058155

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.590898240482776

> <JCHEM_PKA_STRONGEST_BASIC>
7.661433437507043

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
110.66090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-propylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide

$$$$


name: 451
definition_checksum: 7622624545a59a1325319829d9138685
format: sdf
definition:
451
  Mrv0541 02241213112D          

 30 32  0  0  0  0            999 V2000
    2.7918   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -2.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9807    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27  2  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07084

> <SMILES>
CC(=O)NC1=CC=C2OCCOCCOC3=C(OCCOCCOC2=C1)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)

> <INCHI_KEY>
InChIKey=YHKGWOJTUMJPNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32821670473858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
417.178752223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1165160333333324

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
417.4523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.478655877928851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6395161453598743

> <JCHEM_POLAR_SURFACE_AREA>
84.48000000000002

> <JCHEM_REFRACTIVITY>
110.98080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

$$$$


name: 452
definition_checksum: 5395d8e93248f4c6194c88279502d44c
format: sdf
definition:
452
  Mrv0541 02241213112D          

 25 26  0  0  0  0            999 V2000
   -1.5507   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -2.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -1.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  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 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07085

> <SMILES>
CC(=O)C1=CC(F)=C(Cl)C=C1NCC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
InChIKey=LBMZLHCAPBBOFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56330982445857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
364.062612858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14ClFN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.620286188666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
364.755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.176401174678073

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.55762272430415

> <JCHEM_PKA_STRONGEST_BASIC>
0.2758384957243445

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
93.29389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID

$$$$


name: 458
definition_checksum: 97aedbdac8c9d9d16c209b650d889433
format: sdf
definition:
458
  Mrv0541 02241213112D          

 21 23  0  0  0  0            999 V2000
    0.8242    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4796    0.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.1136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5830    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -0.6991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.3977    0.0000 H   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
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  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 21  1  1  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>
DB07086

> <SMILES>
[H][C@@]12C[C@@](CO)(CO[C@]1([H])C1=CC=C(O)C=C1)CC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

> <INCHI_KEY>
InChIKey=XXIFNRNIQJKFLP-XHSDSOJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62211077921312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.141244506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1450481556666667

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
260.3282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.028773522134788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471970423139503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786214988480536

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
74.73160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$


name: 459
definition_checksum: 38f5c10e4f28c79ce17614a437aba336
format: sdf
definition:
459
  Mrv0541 02241213112D          

 24 26  0  0  0  0            999 V2000
    1.4814    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.6536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5884    0.2176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1656    0.0519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0726    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9026   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    0.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 23  1  1  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 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 20  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 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07087

> <SMILES>
[H][C@]1(C)CC[C@]2(CO)CO[C@]([H])(C3=CC=C(O)C=C3)[C@@]1([H])[C@@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=YMSZEVAWRFDVQX-GHVWTTSJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.159225454185076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
276.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.837646733333333

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
276.3707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.031063969369189

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47222325173407

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785213144393124

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
78.43020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,5S,8S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]nonan-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$


name: 45U
definition_checksum: c49d98013d399867592f6790f4b40093
format: sdf
definition:
45U
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
    1.2077   -0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -2.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.0187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1144    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    1.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    3.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    5.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    5.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    3.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 23  1  0  0  0  0
 27 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07088

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=ZWXWAYUCJVQHOR-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.46672162369775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
372.216140782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7550562339999995

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
372.4613

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.77176470380647

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.212156942252218

> <JCHEM_PKA_STRONGEST_BASIC>
11.484085176082525

> <JCHEM_POLAR_SURFACE_AREA>
108.50999999999999

> <JCHEM_REFRACTIVITY>
113.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentyloxy)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide

$$$$


name: 462
definition_checksum: b06bee5843ffced34b37239d07b093b5
format: sdf
definition:
462
  Mrv0541 02241213112D          

 29 31  0  0  0  0            999 V2000
   -2.4618    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -3.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 17  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 28  2  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07089

> <SMILES>
CCCOC1=CC=C(C=C1)C1=CSC(=C1CC(=O)NC(N)=N)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)

> <INCHI_KEY>
InChIKey=VZSMTBLDWPKVRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.65536666564719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
427.11212536

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22ClN3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.926244967666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
427.947

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.187810197999575

> <JCHEM_PKA_STRONGEST_BASIC>
6.697094534854858

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
127.7274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

$$$$


name: 468
definition_checksum: 5d788e870c013e79e84ee7b1e94793e5
format: sdf
definition:
468
  Mrv0541 02241213112D          

 24 26  0  0  0  0            999 V2000
    4.1437    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    2.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    3.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    3.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    2.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234    5.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    4.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    3.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    3.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  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 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07090

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=NJNMAZNXKKBTPS-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2558930051186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
334.144805697

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
334.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808885492974824

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5881446280221029

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$


name: 46U
definition_checksum: 4f131712d5720e59d2092e575cd701d1
format: sdf
definition:
46U
  Mrv0541 02241213112D          

 29 31  0  0  0  0            999 V2000
    1.3535    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    4.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    3.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    0.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -0.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1241   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -4.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -5.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -5.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.0795    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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 29  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  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
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07091

> <SMILES>
[H][C@]1(CCCN1C(=O)COC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=IWPMQJKXKKKSEY-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05463129909305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.231790846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.1996248989999998

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
386.4879

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.771763399783975

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.170701112473562

> <JCHEM_PKA_STRONGEST_BASIC>
11.4840773561845

> <JCHEM_POLAR_SURFACE_AREA>
108.51

> <JCHEM_REFRACTIVITY>
118.10180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexyloxy)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide

$$$$


name: 474
definition_checksum: cbb8f2ecc567a265b6915f9f55120ee9
format: sdf
definition:
474
  Mrv0541 02241213112D          

 36 39  0  0  0  0            999 V2000
   -0.3256   -0.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1506   -0.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5631   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -0.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -0.9461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3244    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.0244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3256    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    3.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    3.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    4.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.2908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.2332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    1.4045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  1  0  0  0
  1  5  1  6  0  0  0
 20  1  1  6  0  0  0
  2  6  1  1  0  0  0
  2 33  1  6  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4 15  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  6  0  0  0
 17 26  1  1  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07092

> <SMILES>
[H][C@@](N)(C(=O)N1CCC(F)(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=JNAZOMVWUGPITI-LNMJFAINSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08685314924011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
448.239830644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30F2N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.6166552026666676

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
448.5094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.91224666526307

> <JCHEM_PKA_STRONGEST_BASIC>
7.385817583687269

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.97690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-[(4S)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}cyclohexyl]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE

$$$$


name: 47D
definition_checksum: b42ec981e7a01e5acfaf53d4e8ccb5b6
format: sdf
definition:
47D
  Mrv0541 02241213112D          

 23 25  0  0  0  0            999 V2000
    2.9420    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    0.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    1.5955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    3.0879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  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 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07093

> <SMILES>
OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

> <INCHI_KEY>
InChIKey=RQWICELTTDJODO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58037950610359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
351.00805422

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10ClN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.427041419874814

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
351.765

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.74183206498181

> <JCHEM_PKA_STRONGEST_BASIC>
2.302662021184252

> <JCHEM_POLAR_SURFACE_AREA>
90.81

> <JCHEM_REFRACTIVITY>
81.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxopyrimidin-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

$$$$


name: 492
definition_checksum: 6e656b149a360c13a149b03bc0cb3da4
format: sdf
definition:
492
  Mrv0541 02241213112D          

 12 13  0  0  0  0            999 V2000
   -1.4181    2.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -1.8033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  8 12  2  0  0  0  0
  9  8  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07094

> <SMILES>
NCC1=CC=C(S1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2

> <INCHI_KEY>
InChIKey=FHYTVXBZSXZMGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.93861015707507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
195.017640673

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(thiophen-2-yl)thiophen-2-yl]methanamine

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4329751133333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
195.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.774924727570124

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(thiophen-2-yl)thiophen-2-yl]methanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,2'-bithiophen-5-yl)methanamine

$$$$


name: 49U
definition_checksum: 5392eb1bab72d4c0c9af8a9ba3820178
format: sdf
definition:
49U
  Mrv0541 02241213112D          

 28 30  0  0  0  0            999 V2000
    0.6300    0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    3.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713    2.8464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    4.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2279    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7519   -0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -2.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 14  2  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  6  0  0  0
 15 16  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07095

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=BNCHHUFGEOJCNH-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2267185284159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
370.236876224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.8765796103333334

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
370.4885

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.346034302374925

> <JCHEM_PKA_STRONGEST_BASIC>
11.484105343405133

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
116.41149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide

$$$$


name: 4AN
definition_checksum: 1a25504feddccf1a7ebf3c903198c855
format: sdf
definition:
4AN
  Mrv0541 02241213122D          

 16 18  0  0  0  0            999 V2000
   -0.9692    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    0.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -0.3659    0.0000 C   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 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  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 16  1  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 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07096

> <SMILES>
NC1=CC=C2C(=O)NC(=O)C3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

> <INCHI_KEY>
InChIKey=SSMIFVHARFVINF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.78104051539041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.853973841

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
212.2041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.011707641630796

> <JCHEM_PKA_STRONGEST_BASIC>
2.6358560757274363

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
60.46540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1,8-naphthalimide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE

$$$$


name: 4BB
definition_checksum: d65ad8cfc0d9739c142d289e98586030
format: sdf
definition:
4BB
  Mrv0541 02241213122D          

 25 26  0  0  0  0            999 V2000
    1.2833    3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    1.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -1.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -4.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -5.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -4.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -4.5630    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07097

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+

> <INCHI_KEY>
InChIKey=FVJUELRQTOWYRY-ZVBGSRNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48277380774329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
467.968417746

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18Br2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.438565621666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
470.155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.94198300326295

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441556657457301

> <JCHEM_PKA_STRONGEST_BASIC>
0.3837059360118912

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
106.1088

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

$$$$


name: 4BE
definition_checksum: 35c84b04724a30604c826892ce033412
format: sdf
definition:
4BE
  Mrv0541 02241213122D          

 22 23  0  0  0  0            999 V2000
    2.2670    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.5177    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.2802    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343    2.1948    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    1.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07098

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+

> <INCHI_KEY>
InChIKey=HKNUDJDAVYPTGD-NGYBGAFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.994103200870974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.816330105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9Br3N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.662261976333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
492.945

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.941212848140245

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441530812577505

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2131818756090883

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
95.06569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

$$$$


name: 4BG
definition_checksum: 03d0f8854994db6218f753dc86406ade
format: sdf
definition:
4BG
  Mrv0541 02241213122D          

 19 20  0  0  0  0            999 V2000
    2.9577   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    0.6105    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
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07099

> <SMILES>
NCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)

> <INCHI_KEY>
InChIKey=YJPUATSIKWOSST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.399370201876977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-[4-(benzyloxy)phenyl]acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.8536281923333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
256.2997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988666216921704

> <JCHEM_PKA_STRONGEST_BASIC>
7.978403639137624

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
75.35650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[4-(benzyloxy)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(benzyloxy)phenyl]glycinamide

$$$$


name: 4BH
definition_checksum: 0146a044364630a1a719c17b9764b7d8
format: sdf
definition:
4BH
  Mrv0541 02241213122D          

 20 22  0  0  0  0            999 V2000
   -0.8458    1.7340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    2.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -1.2259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.4611    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07100

> <SMILES>
OC1=CC(O)=C(Cl)C=C1C1=C(C=NN1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)

> <INCHI_KEY>
InChIKey=RFPHEBUOQYYPDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.215428596844703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
294.088353451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15ClN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-[4-(piperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.4315975912460127

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
294.737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.508152733601563

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9357009192088475

> <JCHEM_PKA_STRONGEST_BASIC>
8.758795799658001

> <JCHEM_POLAR_SURFACE_AREA>
84.41

> <JCHEM_REFRACTIVITY>
78.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-6-[4-(piperazin-1-yl)-2H-pyrazol-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

$$$$


name: 4BM
definition_checksum: 60b2c805b165f45e10d96149d06c82f7
format: sdf
definition:
4BM
  Mrv0541 02241213122D          

 27 28  0  0  0  0            999 V2000
   -2.9248    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7910   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -0.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    2.2475    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    2.2475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -0.2275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -1.8775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.8115    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
  1  7  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 23  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  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
  9 14  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 26  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 27  1  1  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07101

> <SMILES>
[H][C@@](O)(CO)CONC(=O)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=SUDAHWBOROXANE-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.556872494918146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
481.995034981

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14F3IN2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.9752042143333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
482.193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.410436577495474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87768350733739

> <JCHEM_PKA_STRONGEST_BASIC>
-2.969857538559772

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
96.13600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

$$$$


name: 4BQ
definition_checksum: 92fd21f46f46767c931b4c15813733d0
format: sdf
definition:
4BQ
  Mrv0541 02241213122D          

 25 26  0  0  0  0            999 V2000
   -3.4072   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1217   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -0.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.9592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4520    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    0.3753    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
  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  1  0  0  0  0
 22 21  2  0  0  0  0
 20 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07102

> <SMILES>
[H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=BYSBXIPCDJNEBG-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75718291564132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
328.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.1933091732516796

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
328.3624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.764291483650599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8571327563491624

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077602422846

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
90.6408

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid

$$$$


name: 4BR
definition_checksum: ee700a9d388a7ad91854d1a46bd4a738
format: sdf
definition:
4BR
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
   -0.1455   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -1.1971    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.1413   -1.6096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4268   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -1.9256    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
  3  4  2  0  0  0  0
  3 13  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
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 14  1  1  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07103

> <SMILES>
[H][P@]([O-])(=O)CCOC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1

> <INCHI_KEY>
InChIKey=SATOOOGJLDLPLZ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.61864004294026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.052405762

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C9H12O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-methylphenoxy)ethyl]phosphinate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.1510000000000007

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
199.1635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.196520810025302

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835368526699772

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
49.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylphenoxy)ethylphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE

$$$$


name: 4BS
definition_checksum: 776ee2dccc5464377d9cab6cb3f1fd7f
format: sdf
definition:
4BS
  Mrv0541 02241213122D          

 21 22  0  0  0  0            999 V2000
   -5.0606    0.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 14  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  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
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07104

> <SMILES>
NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

> <INCHI_KEY>
InChIKey=QTWBKNVNGVYTNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4750643106782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.3793021336666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
284.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763968111997855

> <JCHEM_PKA_STRONGEST_BASIC>
9.990975013047644

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
84.81090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

$$$$


name: 4CP
definition_checksum: 327c3fa0127a20d242115da72f54cb43
format: sdf
definition:
4CP
  Mrv0541 02241213122D          

 28 29  0  0  0  0            999 V2000
   -4.3648   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148   -1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898   -1.0708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.0708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398    0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9977    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4727    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    1.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5352    0.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    0.8639    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
  1  7  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  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07105

> <SMILES>
[H][C@@](CC1=CC=C(NC(N)=N)C=C1)(NC(=O)CSC1=CC=C(Cl)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=IEEYGOJDTRVYGR-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.943505315757164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
405.102623306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5444449782704994

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
405.902

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.342022254475413

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787029792724754

> <JCHEM_PKA_STRONGEST_BASIC>
10.178969973113965

> <JCHEM_POLAR_SURFACE_AREA>
134.09

> <JCHEM_REFRACTIVITY>
119.7263

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-carbamimidamidophenyl)-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE

$$$$


name: 4DI
definition_checksum: 7d095d68286a55e7b5e990dbdabdfe47
format: sdf
definition:
4DI
  Mrv0541 02241213122D          

 11 10  0  0  0  0            999 V2000
   -2.0472    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326   -0.3371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07106

> <SMILES>
CN(C)CCCCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

> <INCHI_KEY>
InChIKey=UFYJLJINUGVUHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.780393041599382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
175.114318249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(carbamimidoylsulfanyl)butyl]dimethylamine

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.9056494629999999

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
175.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.652138888567585

> <JCHEM_POLAR_SURFACE_AREA>
53.11

> <JCHEM_REFRACTIVITY>
62.5576

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(carbamimidoylsulfanyl)butyl]dimethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE

$$$$


name: 4EA
definition_checksum: ba9ea752f7454549ca73551aa42acb7a
format: sdf
definition:
4EA
  Mrv0541 02241213122D          

 29 32  0  0  0  0            999 V2000
   -1.2344    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    3.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    4.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -3.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -3.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -3.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -1.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0403   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  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
  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
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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
 17 27  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 26 29  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07107

> <SMILES>
[H][C@@](N)(COC1=CN=CC(\C=C\C2=CC=NC=C2)=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1

> <INCHI_KEY>
InChIKey=SGHXFHRRWFLILP-XJDXJNMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.933011697844094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
370.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0947503083333325

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MASS>
370.447

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.10772023781099

> <JCHEM_PKA_STRONGEST_BASIC>
9.235441638397388

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
111.73629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE

$$$$


name: 4FC
definition_checksum: 858b67e5f49dfaf81ac0fc06138df5b7
format: sdf
definition:
4FC
  Mrv0541 02241213122D          

 16 17  0  0  0  0            999 V2000
    1.4214    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    1.6961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.7789    0.0000 O   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 13  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  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07108

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)

> <INCHI_KEY>
InChIKey=LXWNTLBMNCXRQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.432460255967506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
216.058657737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9FO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)benzoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.4207560223333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
216.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076290128092021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.66680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-fluorophenyl)benzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID

$$$$


name: 4FE
definition_checksum: 1b7cc0842f8cd1e184dc80199912a05b
format: sdf
definition:
4FE
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
    2.1243    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.4727    0.0000 O   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  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07109

> <SMILES>
COC1=C(O)C=C(\C=C\C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <INCHI_KEY>
InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36264757677009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.852538782041124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767472407589629

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889780749263311

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoferulic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

$$$$


name: 4FP
definition_checksum: b3e28101105c9d57c4c01a4cfecb25f8
format: sdf
definition:
4FP
  Mrv0541 02241213122D          

 14 15  0  0  0  0            999 V2000
   -0.6502    2.5966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.3591    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 14  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 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07110

> <SMILES>
FC1=CC=C(CC2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2

> <INCHI_KEY>
InChIKey=JLAKCHGEEBPDQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.125481800559903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.126677722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16FN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-fluorophenyl)methyl]piperidine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.665581330333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
193.2605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.35497885906285

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.296400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-fluorophenyl)methyl]piperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-FLUOROBENZYL)PIPERIDINE

$$$$


