# compounds

name: C62
definition_checksum: c73d4901e27820f953aa96cabe879e36
format: sdf
definition:
C62
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.4861    3.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    3.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    3.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -1.2913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -1.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.9108    0.0000 O   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
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  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
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07531

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-

> <INCHI_KEY>
InChIKey=JNPRTUHVCHGFHJ-GHXNOFRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25494656895903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
350.00311282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.0834628743333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
350.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.041282492133696

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.890788346406784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.318314606621248

> <JCHEM_POLAR_SURFACE_AREA>
119.47

> <JCHEM_REFRACTIVITY>
85.78349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

$$$$


name: C6L
definition_checksum: edcff88584b7dc9deac83e5340d3a530
format: sdf
definition:
C6L
  Mrv0541 02241213292D          

 16 15  0  0  0  0            999 V2000
    0.5226   -0.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    0.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9515   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458   -0.1803    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  1  0  0  0
  9 16  1  6  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07532

> <SMILES>
[H][C@@](CCO)(NC(=O)CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=BJLILZXVIKTHKQ-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71153854960977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
217.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hexanamido-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.28742690266666715

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
217.2622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.35654907902656

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13773164379456

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4725530959374503

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
54.780100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hexanamido-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hexanoyl-L-homoserine

$$$$


name: C75
definition_checksum: 4f396d8aefd8fb8d81c183868a234984
format: sdf
definition:
C75
  Mrv0541 02241213292D          

 24 26  0  0  0  0            999 V2000
   -1.5756    2.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    2.7056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    2.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    3.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0361    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -1.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.3501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -2.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -3.8652    0.0000 O   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  6  1  0  0  0  0
  4  5  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 10  2  0  0  0  0
  9 12  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  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
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07533

> <SMILES>
CNS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-

> <INCHI_KEY>
InChIKey=FJJJERLTHDXEPT-JYRVWZFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.689076617017534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
363.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.3198004533333334

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
363.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.906129786359676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.937474623467436

> <JCHEM_PKA_STRONGEST_BASIC>
1.471123243720421

> <JCHEM_POLAR_SURFACE_AREA>
112.25999999999999

> <JCHEM_REFRACTIVITY>
103.15219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE

$$$$


name: C85
definition_checksum: 23c7b0772cd7fda655907b1d03885022
format: sdf
definition:
C85
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.6773    3.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    3.1082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    3.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -2.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.3281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -0.9476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -2.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -3.4626    0.0000 O   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
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  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
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07534

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-

> <INCHI_KEY>
InChIKey=BKUMVXIXUVYKDQ-GHXNOFRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84624674053777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.019097235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.0961243876666669

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
349.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.911448166015234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.973782775121114

> <JCHEM_PKA_STRONGEST_BASIC>
1.4711232707434008

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
98.2555

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE

$$$$


name: C8C
definition_checksum: bafb8b160162df8fcb4262c55290297f
format: sdf
definition:
C8C
  Mrv0541 02241213292D          

 19 21  0  0  0  0            999 V2000
   41.1222   26.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4078   26.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   28.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   27.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9788   26.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2644   26.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2644   25.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5499   25.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5499   24.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8354   24.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1209   24.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3363   24.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8514   24.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3363   25.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1209   25.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8354   25.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   26.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4078   27.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.6933   29.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  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
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07535

> <SMILES>
NC1=NC(CCC2=CC3=C(C=CN3)C=C2)=CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)

> <INCHI_KEY>
InChIKey=VRAZIAJSKFRSIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36504751717367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
254.11676109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-[2-(1H-indol-6-yl)ethyl]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.616266915666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
254.2872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.58942801718964

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.445704568311776

> <JCHEM_PKA_STRONGEST_BASIC>
4.423801819580959

> <JCHEM_POLAR_SURFACE_AREA>
83.27000000000001

> <JCHEM_REFRACTIVITY>
74.27409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-[2-(1H-indol-6-yl)ethyl]-3H-pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one

$$$$


name: C90
definition_checksum: 7d8c1e8392f18f5dff222224cacf604b
format: sdf
definition:
C90
  Mrv0541 02241213292D          

 34 36  0  0  0  0            999 V2000
   -3.9747    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -2.2877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7411   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5990   -2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4036    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279   -1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -1.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  3  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  2  0  0  0  0
  8 29  1  1  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11  8  1  0  0  0  0
 11 34  1  1  0  0  0
 12  8  1  0  0  0  0
 13 30  1  0  0  0  0
 13 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23 25  2  0  0  0  0
 23  7  1  0  0  0  0
 24 26  1  0  0  0  0
 25  9  1  0  0  0  0
 11 28  1  1  0  0  0
 28 10  1  0  0  0  0
 31 13  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07536

> <SMILES>
[H][C@](C)(O)[C@]([H])(NC(=O)C1=CC=C(C=C1)C#CC1=CC=C(CN2CCOCC2)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

> <INCHI_KEY>
InChIKey=FQYBTYFKOHPWQT-VGSWGCGISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74519697311818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
437.195070989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N,3-dihydroxy-2-[(4-{2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenyl)formamido]butanamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3892574415582746

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
437.4883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630398737162185

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.705012087478552

> <JCHEM_PKA_STRONGEST_BASIC>
6.848052117540066

> <JCHEM_POLAR_SURFACE_AREA>
111.13000000000001

> <JCHEM_REFRACTIVITY>
115.61470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N,3-dihydroxy-2-[(4-{2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl}phenyl)formamido]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide

$$$$


name: C92
definition_checksum: f05eaaa2eb554e2f60d4999321b76e57
format: sdf
definition:
C92
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -3.6249    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -0.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07537

> <SMILES>
CC1=CC=C(C=C1C(=O)NC1=CN=C(N)C=C1)C(=O)NCCC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)

> <INCHI_KEY>
InChIKey=CLEGTVIMOPPIBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.636237274978434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
366.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-N-(6-aminopyridin-3-yl)-1-N-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2370570583333356

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
366.4567

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.126367582703914

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.745994863855179

> <JCHEM_PKA_STRONGEST_BASIC>
5.883515227994055

> <JCHEM_POLAR_SURFACE_AREA>
97.11

> <JCHEM_REFRACTIVITY>
109.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-N-(6-aminopyridin-3-yl)-1-N-(2-cyclopentylethyl)-4-methylbenzene-1,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide

$$$$


name: C94
definition_checksum: 8917c711e1865a8ccf4460b5e0a5433d
format: sdf
definition:
C94
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -0.7180    3.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    2.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    2.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    2.1778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    1.0508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    2.5723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3055   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.8460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -2.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -3.9805    0.0000 O   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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  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  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  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07538

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1C(F)(F)F)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-

> <INCHI_KEY>
InChIKey=RGVVHQNJKUNSFQ-WDZFZDKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.15201752446838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
417.006481818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10F3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.9739728693333332

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
417.383

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.863198237926735

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755367869930573

> <JCHEM_PKA_STRONGEST_BASIC>
1.4711216236171

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
104.22919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-2-(trifluoromethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE

$$$$


name: C95
definition_checksum: 05870cb7fcf0c83a26f105364e6775f0
format: sdf
definition:
C95
  Mrv0541 02241213292D          

 22 24  0  0  0  0            999 V2000
   -1.3790    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -2.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.3962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -1.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -2.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07539

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=C1/SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-

> <INCHI_KEY>
InChIKey=JLRKRQCTYQGDKJ-GHXNOFRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11642062524367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
314.036127508

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.147676526

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
314.316

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.84938321180166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9029154473440393

> <JCHEM_PKA_STRONGEST_BASIC>
1.469513956622849

> <JCHEM_POLAR_SURFACE_AREA>
103.38999999999999

> <JCHEM_REFRACTIVITY>
93.35379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID

$$$$


name: C96
definition_checksum: 78a076dc97a27e1df1a61072319af5c0
format: sdf
definition:
C96
  Mrv0541 02241213292D          

 24 26  0  0  0  0            999 V2000
   -0.7490    3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    3.0354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    3.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    3.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -1.4009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -3.5354    0.0000 O   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
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  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 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07540

> <SMILES>
C\C(C1=CC=C(O1)C1=CC=C(C=C1)S(N)(=O)=O)=C1\SC(=N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-

> <INCHI_KEY>
InChIKey=AKFVRSQELXTCFW-JYRVWZFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87984155680457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
363.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.3955189926666667

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
363.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.902920937559442

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.971368138382948

> <JCHEM_PKA_STRONGEST_BASIC>
1.431450278201773

> <JCHEM_POLAR_SURFACE_AREA>
126.25

> <JCHEM_REFRACTIVITY>
102.5375

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{1-[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE

$$$$


name: C9P
definition_checksum: 574c54177163422de67f6f2012d701c6
format: sdf
definition:
C9P
  Mrv0541 02241213292D          

 30 32  0  0  0  0            999 V2000
   -3.0200    1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -0.9719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -2.0115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    1.4068    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  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 29  1  0  0  0  0
  8 26  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  2  0  0  0  0
 15  9  2  0  0  0  0
 16 18  2  0  0  0  0
 19  8  2  0  0  0  0
 21 13  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  2  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 26 17  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 29  3  2  0  0  0  0
 30 10  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07541

> <SMILES>
OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)

> <INCHI_KEY>
InChIKey=JJPKFZAOXOEFHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52006077176203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
466.997458965

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14BNO8S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.137700000000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
467.301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.074397969403523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545916789058464

> <JCHEM_PKA_STRONGEST_BASIC>
-5.514086240401899

> <JCHEM_POLAR_SURFACE_AREA>
158.07

> <JCHEM_REFRACTIVITY>
104.48979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid

$$$$


name: CAL
definition_checksum: 6162bbe6bef2d5e212b9fea106a66a08
format: sdf
definition:
CAL
  Mrv0541 02241213292D          

 23 23  0  0  0  0            999 V2000
   -0.6502    0.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    0.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0642   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 22  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 13 23  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07542

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C[C@@]([H])(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=INCRGCAIRMMQQJ-ILXRZTDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.810376270031824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
285.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.7436271331423152

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
285.4222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609933609461429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.555470882765244

> <JCHEM_PKA_STRONGEST_BASIC>
9.874572453286074

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
79.83859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID

$$$$


name: CAU
definition_checksum: 89d8195b0aa461a5191256453d0dca9e
format: sdf
definition:
CAU
  Mrv0541 02241213292D          

 23 25  0  0  0  0            999 V2000
   -0.4945    0.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    0.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2089   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002    0.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2 23  1  1  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 18  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
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07543

> <SMILES>
[H][C@](O)(CNC(C)C)COC1=CC=CC2=C1C1=C(N2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=BQXQGZPYHWWCEB-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13544015780627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](propan-2-yl)amine

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.7118590460000003

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
298.3795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.002545466079965

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030473047731569

> <JCHEM_PKA_STRONGEST_BASIC>
9.666164073874416

> <JCHEM_POLAR_SURFACE_AREA>
57.279999999999994

> <JCHEM_REFRACTIVITY>
87.78970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol

$$$$


name: CBC
definition_checksum: fc5cb0eb3ee733c935ab4acc259f0ece
format: sdf
definition:
CBC
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -2.7701    1.8460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    1.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.7960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 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  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07544

> <SMILES>
FC(F)(F)C1=CC=CC=C1S(=O)(=O)NNC(=O)C1=CC2=CC(Cl)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)

> <INCHI_KEY>
InChIKey=ZLQBZYKAQQWOTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6960134921218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
418.00018983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10ClF3N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N'-{[2-(trifluoromethyl)benzene]sulfonyl}-1-benzofuran-2-carbohydrazide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.405019337666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
418.775

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.121019476498985

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035295986268181

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60246527772329

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
91.2494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE

$$$$


name: CC3
definition_checksum: e5c4f22c46c3874d3c6f9769e9c8ed89
format: sdf
definition:
CC3
  Mrv0541 02241213302D          

 30 33  0  0  0  0            999 V2000
    5.2519   -2.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   -4.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -4.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.5274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.8293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.4004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 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 19  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  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  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
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07545

> <SMILES>
FC(F)(F)C1=CC=CC(NC2=NC(NC3=CC(NC(=O)C4CC4)=CC=C3)=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)

> <INCHI_KEY>
InChIKey=RDTDWGQDFJPTPD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09018327464137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
413.146344838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18F3N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
5.098185630333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
413.3957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.399634196152554

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.09127823514731

> <JCHEM_PKA_STRONGEST_BASIC>
5.158231845796516

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
108.19010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE

$$$$


name: CCK
definition_checksum: ecfd4d657ad861dbb2c29a8214d86608
format: sdf
definition:
CCK
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
   -3.2545   -0.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    0.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    2.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -3.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -3.5559    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
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07546

> <SMILES>
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
InChIKey=BBYRUZKRFAIQSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0059332532328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
376.164773914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.610324498897989

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
376.4118

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8526769439364563

> <JCHEM_PKA_STRONGEST_BASIC>
4.482299899895114

> <JCHEM_POLAR_SURFACE_AREA>
97.86

> <JCHEM_REFRACTIVITY>
117.48180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

$$$$


name: CCT
definition_checksum: ac682c94ab315a8c311c3ad50b8e3645
format: sdf
definition:
CCT
  Mrv0541 02241213302D          

 27 29  0  0  0  0            999 V2000
   -1.7440   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    1.3671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343   -2.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    3.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    3.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    1.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    1.0700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    1.6831    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
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07547

> <SMILES>
CC1=CC=CC=C1S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(C=C1)C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)

> <INCHI_KEY>
InChIKey=RYXAHMSZLLIPRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53411088781293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-cyanophenyl)-3-[(2-methylbenzene)sulfonamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.0448244073333335

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
398.455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.382970235319252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8215703346316467

> <JCHEM_PKA_STRONGEST_BASIC>
-9.04092120872592

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
102.7194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: CDA
definition_checksum: c370ca9e8ed3ae0f63b873ca8e1820cd
format: sdf
definition:
CDA
  Mrv0541 02241213302D          

 31 33  0  0  0  0            999 V2000
   -1.1884    3.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    4.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    2.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.0875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -2.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.3875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  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
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07548

> <SMILES>
CC1=CN=C(NCC(F)(F)C2=CC=CC=N2)C(=O)N1CC(=O)NCC1=C(F)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)

> <INCHI_KEY>
InChIKey=JXHWVKOKYDAROD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.855836940915935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
432.152158497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxo-1,2-dihydropyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7486265803333327

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
432.3991

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.400838690884193

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657205534180973

> <JCHEM_PKA_STRONGEST_BASIC>
3.116634029791428

> <JCHEM_POLAR_SURFACE_AREA>
99.58

> <JCHEM_REFRACTIVITY>
104.65969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-6-methyl-2-oxopyrazin-1-yl)-N-[(3-fluoropyridin-2-yl)methyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE

$$$$


name: CDB
definition_checksum: 7e08c389458f54edf65492e4f50d546e
format: sdf
definition:
CDB
  Mrv0541 02241213302D          

 32 34  0  0  0  0            999 V2000
   -1.4168    3.4686    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1313    3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    4.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.2311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.2311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.2439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0121    0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -2.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.2439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -1.0689    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
  2  3  1  0  0  0  0
  2  7  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  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
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  2   1   1  17   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07549

> <SMILES>
CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2

> <INCHI_KEY>
InChIKey=WOYBPRBUPLYTPY-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.803207054658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
448.183458625

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C21H23F3N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.2620479696666664

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
448.4415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.40083985475191

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751694389739267

> <JCHEM_PKA_STRONGEST_BASIC>
3.272164146699691

> <JCHEM_POLAR_SURFACE_AREA>
102.44000000000001

> <JCHEM_REFRACTIVITY>
122.42399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxopyrazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE

$$$$


name: CDD
definition_checksum: 9cdb0242e4115184a3c79c58afacef24
format: sdf
definition:
CDD
  Mrv0541 02241213302D          

 32 34  0  0  0  0            999 V2000
   -1.5087    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    3.1324    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2231    2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    3.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481    1.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.8949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -1.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -1.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.6426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -3.0551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    2.7199    0.0000 O   0  5  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 32  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  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 29  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  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  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2   2   1  32  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07550

> <SMILES>
[O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)

> <INCHI_KEY>
InChIKey=ZIGSBBKEPNQXRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.344127669600404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
467.097201757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClF3N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.1436464536666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
467.829

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239660612492845

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458906847303211

> <JCHEM_PKA_STRONGEST_BASIC>
2.0197198608937152

> <JCHEM_POLAR_SURFACE_AREA>
99.25999999999999

> <JCHEM_REFRACTIVITY>
120.27739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxopyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE

$$$$


name: CEB
definition_checksum: 6334fb1ad754935c925f496549015ed9
format: sdf
definition:
CEB
  Mrv0541 02241213302D          

 17 17  0  0  0  0            999 V2000
    0.7542    0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.6284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -1.4534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3892   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -3.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    3.0841    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  3  0  0  0  0
 12 13  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>
DB07551

> <SMILES>
CCNC1=NC(N[C@@](C)(CC)C#N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=IUCVBFHDSFSEIK-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.024904439346233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.104672217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.484203314

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
254.719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.691303571113856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.398682884479658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43401138399422245

> <JCHEM_POLAR_SURFACE_AREA>
86.52000000000001

> <JCHEM_REFRACTIVITY>
71.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE

$$$$


name: CET
definition_checksum: 25f69badce01ce02269e177b6346e089
format: sdf
definition:
CET
  Mrv0541 02241213302D          

 17 17  0  0  0  0            999 V2000
    0.7542    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.4667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    0.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -1.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3892   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -2.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    2.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    3.2458    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  3  0  0  0  0
 12 13  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>
DB07552

> <SMILES>
CCNC1=NC(N[C@](C)(CC)C#N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=IUCVBFHDSFSEIK-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.01367739163955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.104672217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.484203314

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
254.719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.691303571113856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.398682884479658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43401138399422245

> <JCHEM_POLAR_SURFACE_AREA>
86.52000000000001

> <JCHEM_REFRACTIVITY>
71.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE

$$$$


name: CF3
definition_checksum: 22ff86ac07035095d9d0c1139fa17c23
format: sdf
definition:
CF3
  Mrv0541 02241213302D          

 21 21  0  0  0  0            999 V2000
   -4.0361   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -0.6549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.7741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07553

> <SMILES>
FC(F)(F)C(=O)CCCCCCC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)

> <INCHI_KEY>
InChIKey=KRCXZGYVOZSCSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.09138524197514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.12896344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,9-trifluoro-8-oxo-N-phenylnonanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.2760477513333335

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
301.3041

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.570462265278056

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.959904255057445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521436697913257

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
74.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,9,9-trifluoro-8-oxo-N-phenylnonanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE

$$$$


name: CFQ
definition_checksum: e583dede45eaefeb89f41166232e1c45
format: sdf
definition:
CFQ
  Mrv0541 02241213302D          

 22 22  0  0  0  0            999 V2000
   51.5794   30.5537    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
   51.1669   31.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8650   30.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2939   30.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9919   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.8169   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2294   29.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.0544   29.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   54.4669   29.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4669   28.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   28.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7044   27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   26.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4669   26.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0544   27.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.7044   29.1248    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   56.5294   29.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.2919   29.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.1814   29.4267    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.7525   30.2517    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   54.8794   30.5537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   53.7625   29.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2   1   1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07555

> <SMILES>
[H][C@](OCC[As+](C)(C)C)(C1=CC=CC=C1[N+](O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LUSVMAVUPPIHKA-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.823751037554707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.053299511

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C13H19AsF3NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)azaniumyl]phenyl}ethoxy]ethyl})arsanium

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.8309067702645008

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
369.2117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.009597728704623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.260989845689662

> <JCHEM_POLAR_SURFACE_AREA>
49.54

> <JCHEM_REFRACTIVITY>
70.61820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl({2-[(1S)-2,2,2-trifluoro-1-{2-[hydroxy(oxo)aminio]phenyl}ethoxy]ethyl})arsanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine

$$$$


name: CGS
definition_checksum: 3a35de044b83614e95b1843d719fa57b
format: sdf
definition:
CGS
  Mrv0541 02241213302D          

 28 29  0  0  0  0            999 V2000
   -0.4403   -0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    0.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -0.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  1  0  0  0
  4 11  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07556

> <SMILES>
[H][C@](C(C)C)(N(CC1=CC=CN=C1)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=BSIZUMJRKYHEBR-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07485334729488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.135841551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4998765726666674

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
393.457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.754762951881336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.709732730609344

> <JCHEM_PKA_STRONGEST_BASIC>
4.8080986786943045

> <JCHEM_POLAR_SURFACE_AREA>
108.83

> <JCHEM_REFRACTIVITY>
100.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE

$$$$


name: CI2
definition_checksum: 860ca4198a728bdcd54d2252489034f3
format: sdf
definition:
CI2
  Mrv0541 02241213302D          

 28 31  0  0  0  0            999 V2000
   -3.1808   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0865    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0598    0.6080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3401    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4962    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1234   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -0.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3113   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3925   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.4692    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  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  6  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 22  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07557

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
InChIKey=XMRPGKVKISIQBV-XWOJZHJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74451451251674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H32O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.194438735666669

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MASS>
316.4776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.343395658319462

> <JCHEM_PKA_STRONGEST_BASIC>
-7.053949180108259

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
91.87859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5β)-pregnane-3,20-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5BETA)-PREGNANE-3,20-DIONE

$$$$


name: CIB
definition_checksum: ba242310ed4249ff1137d5adede02cab
format: sdf
definition:
CIB
  Mrv0541 02241213302D          

 30 29  0  0  0  0            999 V2000
    2.3250   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6105    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    2.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9619   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -0.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  1  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07558

> <SMILES>
[H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.474592066870606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.278406687

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H37N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.9283610790000003

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
383.5255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166068366201685

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485252379923995

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1126430811006531

> <JCHEM_POLAR_SURFACE_AREA>
104.37

> <JCHEM_REFRACTIVITY>
104.68369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE

$$$$


name: CIH
definition_checksum: cbecca13ea3b4f92be5fc79786afac38
format: sdf
definition:
CIH
  Mrv0541 02241213302D          

 23 24  0  0  0  0            999 V2000
    2.2115   -0.0821    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.1446    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.3304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    1.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.3304    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
 18 21  2  0  0  0  0
 19 20  3  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>
DB07559

> <SMILES>
C\C(O)=C(/C#N)C(=O)NC1=CC(Cl)=C(C=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

> <INCHI_KEY>
InChIKey=DDSLONVJHZPSBB-UVTDQMKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19414573431563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
346.027583052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.116349432333333

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
347.195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.82325376743724

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.872121000083036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2295786571554

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
93.1649

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

$$$$


name: CII
definition_checksum: 2db4968d1336b6e6f8e16fb96038ba55
format: sdf
definition:
CII
  Mrv0541 02241213302D          

 23 24  0  0  0  0            999 V2000
  -10.0180    0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0180   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7324   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7324   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1614   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1614   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035   -1.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5890   -0.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5890    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3035    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8745   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -0.6141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0167   -1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4456   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0947   -0.3221    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07560

> <SMILES>
[H][C@](NC(=O)C1CCCCC1)(C(C)C)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=VYLDPSVXLWTIAJ-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75838282090329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
303.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.457762198000001

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
303.3993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.159654659475102

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.364519592995677

> <JCHEM_PKA_STRONGEST_BASIC>
5.63121385632492

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
86.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

$$$$


name: CJH
definition_checksum: dd5c0f91bee3004307ce82a0a227da80
format: sdf
definition:
CJH
  Mrv0541 02241213302D          

 24 25  0  0  0  0            999 V2000
   -2.3125    3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -2.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -4.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.1279    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  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07561

> <SMILES>
CCOC1=CC(=CC=C1)C1=CC=C(NC(=O)C(\C#N)=C(\C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

> <INCHI_KEY>
InChIKey=RPILZQUCBKIPAZ-AQTBWJFISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26476816581305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
322.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.107396768666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
322.3578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.070969334882442

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.385984549537356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.205204574103701

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.76710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-cyano-N-[4-(3-ethoxyphenyl)phenyl]-3-hydroxybut-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide

$$$$


name: CK8
definition_checksum: 00d4bff1530227175255f8c8316ae9eb
format: sdf
definition:
CK8
  Mrv0541 02241213302D          

 23 25  0  0  0  0            999 V2000
   -2.5206    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    1.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.6922    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 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
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07562

> <SMILES>
CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)

> <INCHI_KEY>
InChIKey=FGGSNQOBRJVAKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00253448176774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.136116323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.219500566333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
325.431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.566528175019151

> <JCHEM_PKA_STRONGEST_BASIC>
5.850882020777588

> <JCHEM_POLAR_SURFACE_AREA>
53.940000000000005

> <JCHEM_REFRACTIVITY>
94.37199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE

$$$$


name: CKE
definition_checksum: dd0aec7c75cd5465485f1292e4542c9b
format: sdf
definition:
CKE
  Mrv0541 02241213302D          

 31 35  0  0  0  0            999 V2000
    0.7290   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    3.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110   -2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -3.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -1.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    2.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    3.8198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    3.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  6 22  2  0  0  0  0
  8  7  1  0  0  0  0
  9 24  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 27  1  0  0  0  0
 29 11  1  0  0  0  0
 29 28  1  0  0  0  0
 30 10  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07563

> <SMILES>
CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3

> <INCHI_KEY>
InChIKey=GCJSOJRPNOWSEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28647380033381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.284495118

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H34N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.8870445240000007

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
418.5777

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.147649883702188

> <JCHEM_POLAR_SURFACE_AREA>
63.21000000000001

> <JCHEM_REFRACTIVITY>
127.90379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}pyrrolo[2,3-d]pyrimidin-2-yl)methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

$$$$


name: CKR
definition_checksum: 7efce20e35f64b520d2c8dd502aed717
format: sdf
definition:
CKR
  Mrv0541 02241213302D          

 24 27  0  0  0  0            999 V2000
    0.9116   -0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -1.3554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    0.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  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
  4  5  1  0  0  0  0
  4 11  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07564

> <SMILES>
NC1=NC2=C(C=C3N=C(NCCN4CCOCC4)NC3=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)

> <INCHI_KEY>
InChIKey=JUHXOBNFTFUPKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.437597584072435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
329.160022887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.25950797966666606

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
329.3571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.373402869370125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.134288931462898

> <JCHEM_PKA_STRONGEST_BASIC>
6.756961375120984

> <JCHEM_POLAR_SURFACE_AREA>
120.66

> <JCHEM_REFRACTIVITY>
91.85989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[2-(morpholin-4-yl)ethyl]amino}-3H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

$$$$


name: CL8
definition_checksum: 56f2aa58cc90733ff3d89a7836b1bad7
format: sdf
definition:
CL8
  Mrv0541 02241213302D          

 29 29  0  0  0  0            999 V2000
   18.6506   22.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0561   21.6477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4525   23.0206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4433   21.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0377   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414   21.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4340   20.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0285   21.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6322   20.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0377   19.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4248   19.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0193   20.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8119   20.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0101   19.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   19.2452    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.0009   18.4443    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.3972   19.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4156   18.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6230   19.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8212   21.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7935   21.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5954   21.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899   22.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   22.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2083   21.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4156   21.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2175   22.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2938   21.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0712   20.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  1  0  0  0
  8 20  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  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
 14 18  2  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
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07565

> <SMILES>
[H][C@](COC(=O)CCC(O)=O)(NC(=O)C(Cl)Cl)[C@]([H])(O)C1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/t10-,13-/m1/s1

> <INCHI_KEY>
InChIKey=LIRCDOVJWUGTMW-ZWNOBZJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33641467687502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.028370912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16Cl2N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1446916453333338

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
423.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.698084876295729

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6750704531599223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403560356561022

> <JCHEM_POLAR_SURFACE_AREA>
158.75

> <JCHEM_REFRACTIVITY>
93.24549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CHLORAMPHENICOL SUCCINATE

$$$$


name: CM4
definition_checksum: 2e48cd6f0e40cd3893aa4bf43018f740
format: sdf
definition:
CM4
  Mrv0541 02241213302D          

 36 40  0  0  0  0            999 V2000
    1.1813   -1.4800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1813   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958   -0.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -1.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -1.8925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -3.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    3.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    3.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  6  0  0  0
  1 34  1  1  0  0  0
  2  3  1  0  0  0  0
  2 20  1  6  0  0  0
  2 35  1  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 36  1  6  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 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07567

> <SMILES>
[H][C@@]1(C)C2=CC(O)=CC=C2O[C@@]([H])(C2=CC=C(OCCN3CCCC3)C=C2)[C@@]1([H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1

> <INCHI_KEY>
InChIKey=XPVKGTWRXBSJKO-LHXLBICKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.07603287224903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
445.225308485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.169172443091526

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
445.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.36454797027587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.783816096174583

> <JCHEM_PKA_STRONGEST_BASIC>
8.901761392630561

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
129.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL

$$$$


name: CM6
definition_checksum: 806272ae2ede9df8574d3eaca47a38b3
format: sdf
definition:
CM6
  Mrv0541 02241213302D          

 30 33  0  0  0  0            999 V2000
   -0.6144    1.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    1.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    2.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434    1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.6524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8145    1.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    0.6524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    1.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -1.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.8908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -1.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.2363    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  1  0  0  0
 10 24  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  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
 19 23  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
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07568

> <SMILES>
[H][C@@](NS(=O)(=O)C1=CC=CC2=NSN=C12)(C(=O)NC1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=ADRNPUSZBRQDBG-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65142416911566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.061630751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.577623881

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
425.484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.639054888586447

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635870771854293

> <JCHEM_PKA_STRONGEST_BASIC>
5.617930079978728

> <JCHEM_POLAR_SURFACE_AREA>
113.94

> <JCHEM_REFRACTIVITY>
110.15790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-N-(pyridin-4-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

$$$$


name: CM9
definition_checksum: 61cd5c7cd889f3d24602dba63a3844ff
format: sdf
definition:
CM9
  Mrv0541 02241213302D          

 27 28  0  0  0  0            999 V2000
  -10.8536   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391   -2.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4246   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391   -4.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1391   -4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536   -3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -1.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -0.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1391    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536    1.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8536    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7102    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9957   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7102    0.8786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9957    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9957    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5667    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6334   -2.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6334   -4.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9303   -0.6509    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  8  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  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
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07569

> <SMILES>
[H][C@@](CCSC)(NC(=O)[C@]1([H])CC[C@]([H])(C)CC1)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1

> <INCHI_KEY>
InChIKey=OCZKGSPGDOPDAI-LZWOXQAQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07876349329747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
349.182397813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.508714451333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
349.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181309137595047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.396322696241679

> <JCHEM_PKA_STRONGEST_BASIC>
5.631566185662885

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
98.90099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

$$$$


name: CMF
definition_checksum: 74955725cfce2665c414c6d9b9de8bc2
format: sdf
definition:
CMF
  Mrv0541 02241213302D          

 33 37  0  0  0  0            999 V2000
   -0.8413    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    3.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343    2.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    1.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    0.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239   -1.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07570

> <SMILES>
OC(=O)C1=CC=C2C(=C1)N(CC(=O)N1CCOCC1)C(=C2C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

> <INCHI_KEY>
InChIKey=ZKEZEXYKYHYIMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.7823576000531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
446.220557458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.535374885666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
446.5381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.89906927000784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9902113405606

> <JCHEM_POLAR_SURFACE_AREA>
71.77

> <JCHEM_REFRACTIVITY>
127.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyclohexyl-1-[2-(morpholin-4-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID

$$$$


name: CMQ
definition_checksum: d0a1236da0f979f615ab107415a44280
format: sdf
definition:
CMQ
  Mrv0541 02241213302D          

 34 35  0  0  0  0            999 V2000
   -2.2798    0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -0.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    0.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8508    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -1.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.0238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -0.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2926   -1.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0070   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -0.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.9218    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 34  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  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
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07571

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)[C@]([H])(CC(C)C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=ZUWYQZGBCBSHFK-HSQYWUDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.663616948580604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
428.231122144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.750552233333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
428.5213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.561010268831776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.504217342778396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8457972679996013

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
118.29959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl}-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE

$$$$


name: CMW
definition_checksum: 1322859d992db7c8cc81c002b46df2da
format: sdf
definition:
CMW
  Mrv0541 02241213302D          

 24 25  0  0  0  0            999 V2000
  -12.4524   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4524   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1669   -0.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8813   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8813   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5958   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3103   -1.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3103   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5958   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7379   -0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0235   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3090   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5945   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8800   -0.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1656   -1.1429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781   -1.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7531   -0.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222   -2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4511   -2.3804    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  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
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07572

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCOC(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

> <INCHI_KEY>
InChIKey=ITYCDQJBLCTIID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30745436423386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
349.109626801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-methylbenzene)sulfonamido]propyl N-(pyridin-4-yl)carbamate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8173837286666665

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
349.405

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770544874844827

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.401922212087989

> <JCHEM_PKA_STRONGEST_BASIC>
4.877231757934517

> <JCHEM_POLAR_SURFACE_AREA>
97.38999999999999

> <JCHEM_REFRACTIVITY>
91.43790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

$$$$


name: CMZ
definition_checksum: e48f0cff105d40df53f74a63d0aa81cc
format: sdf
definition:
CMZ
  Mrv0541 02241213312D          

 20 21  0  0  0  0            999 V2000
   -2.1803   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -0.3491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1065   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  1  0  0  0
 10 11  1  1  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 14  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
 19  2  2  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07573

> <SMILES>
[H][C@@](O)(COC1=C(C)C=CC(C)=C1)CN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=HVMGGHDPXHODHE-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.7642627853282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
265.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
2.012226457666667

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MASS>
265.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.078782473750994

> <JCHEM_PKA_STRONGEST_BASIC>
6.661857196133445

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
75.65970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol

$$$$


name: CN2
definition_checksum: 90dfca3f43663c0f65f7535a3e9a146b
format: sdf
definition:
CN2
  Mrv0541 02241213312D          

 31 33  0  0  0  0            999 V2000
    0.0143   -2.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -3.8663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -1.7079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.1716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4989   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -0.9978    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  1  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  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
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  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
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07574

> <SMILES>
[H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=TYDIWMTWTXFWSY-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95346669149991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.140258227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
1.6885539916666672

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
431.502

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.227508108519167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450335397158243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7895651167061404

> <JCHEM_POLAR_SURFACE_AREA>
83.09000000000002

> <JCHEM_REFRACTIVITY>
119.20479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE

$$$$


name: COR
definition_checksum: d535e158f69c38adf83464fd4cc7fe94
format: sdf
definition:
COR
  Mrv0541 02241213312D          

 22 23  0  0  0  0            999 V2000
   -1.4126    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6981   -0.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7309   -0.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07575

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O/c18-15(11-13-7-3-1-4-8-13)17(20)16(19)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12,18-19H2/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=GZBLEJZADHZBBZ-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.040079252897762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.0930251686666668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
270.3694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.998068319622298

> <JCHEM_PKA_STRONGEST_BASIC>
9.710552604715767

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
81.90670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2,4-diamino-1,5-diphenylpentan-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07575

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE

$$$$


name: CP7
definition_checksum: 90f65c30613dd563649e7a1452115c3a
format: sdf
definition:
CP7
  Mrv0541 02241213312D          

 16 17  0  0  0  0            999 V2000
    1.8675    0.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -1.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.9506    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
  2  6  1  0  0  0  0
  2 14  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07577

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)

> <INCHI_KEY>
InChIKey=XREDUPOVEQDQQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.401721298154264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.121846468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.144258478

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
214.2664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.224906048147066

> <JCHEM_PKA_STRONGEST_BASIC>
7.7730741615231835

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
66.73720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-5-phenylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE

$$$$


name: CP9
definition_checksum: e642eb7d05053c99bfc6139a140feee4
format: sdf
definition:
CP9
  Mrv0541 02241213312D          

 27 31  0  0  0  0            999 V2000
   -2.1895    1.4980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -1.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -3.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -2.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    0.2650    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
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3 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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07578

> <SMILES>
CC1=NC2=C(C=CN=C2)N1C1=CC=C(CN2C(=O)SC3=C2C=CC=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3

> <INCHI_KEY>
InChIKey=WUOLYUKMMRCXGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41372555531517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.104481844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.443399999999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
372.443

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.329115497507391

> <JCHEM_POLAR_SURFACE_AREA>
51.02

> <JCHEM_REFRACTIVITY>
116.62390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-1,3-benzothiazol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE

$$$$


name: CPJ
definition_checksum: 790fd5d9e8b8b7e866dcc69cb6a5e682
format: sdf
definition:
CPJ
  Mrv0541 02241213312D          

 32 33  0  0  0  0            999 V2000
   -5.9425    1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    1.1390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8853    1.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708    0.3140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4563   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    1.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -0.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -0.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9739    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.9235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5129   -0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9500   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -2.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.4855    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  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  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 31  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  6  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07579

> <SMILES>
[H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)NCCNC(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10-,15-,16+

> <INCHI_KEY>
InChIKey=HAVIIPIIAVTNFO-YBHVHWSKSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66821071956099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
436.132924242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.24497989666666783

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
436.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2251317419320573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6230718313732613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8064555198538854

> <JCHEM_POLAR_SURFACE_AREA>
188.17999999999995

> <JCHEM_REFRACTIVITY>
91.56819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE

$$$$


name: CPK
definition_checksum: f5c4054d42900a8f461d091e033c8571
format: sdf
definition:
CPK
  Mrv0541 02241213312D          

 34 36  0  0  0  0            999 V2000
   -0.8302    5.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    5.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1324    4.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    4.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.9241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5821    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -2.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -2.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5613   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613   -4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -4.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -4.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2342   -5.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -5.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -5.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -5.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    2.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -2.5590    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  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  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 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  6  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07580

> <SMILES>
[H][C@@]1(CO[C@@](C)(OC1)C(O)=O)OC(=O)N1CCN(CC1)C(=O)O[C@@]1([H])CO[C@](C)(OC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,17-,18+

> <INCHI_KEY>
InChIKey=GNQQJZKGGHOMBD-CCNNFCOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1554239475939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
462.148574306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N2O12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2s,5s)-2-methyl-5-{[4-({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazin-1-yl]carbonyloxy}-1,3-dioxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.03084729133333275

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
462.4052

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.223475219985091

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6214153097314994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8064555331876497

> <JCHEM_POLAR_SURFACE_AREA>
170.59999999999997

> <JCHEM_REFRACTIVITY>
99.39259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2s,5s)-2-methyl-5-{[4-({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazin-1-yl]carbonyloxy}-1,3-dioxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE

$$$$


name: CPV
definition_checksum: c67cf9f2113071f079a878918ae4d699
format: sdf
definition:
CPV
  Mrv0541 02241213312D          

 22 22  0  0  0  0            999 V2000
    2.4787   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -0.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4087    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -0.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2412    0.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.9296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4787   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -2.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -1.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  4  2  1  1  0  0  0
  4 20  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 13  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  7 12  1  0  0  0  0
  7 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 11  1  6  0  0  0
 10 22  1  6  0  0  0
 11 18  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07581

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C[C@@]([H])(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=SRFUYEFGHOTBHV-IHRRRGAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.747343217166453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
271.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.2991366875231496

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MASS>
271.3957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609474286852695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5164105451624135

> <JCHEM_PKA_STRONGEST_BASIC>
9.874566837529567

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
75.2376

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isopropylhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID

$$$$


name: CPX
definition_checksum: f14b935dc27a9c1cbb94e70dfeaeb9b5
format: sdf
definition:
CPX
  Mrv0541 02241213312D          

 35 38  0  0  0  0            999 V2000
   -1.6317    1.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143    0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    1.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2028    1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117   -0.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9242   -1.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -2.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667   -1.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -1.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  6  0  0  0
 20 34  1  1  0  0  0
 21 22  1  0  0  0  0
 21 24  1  1  0  0  0
 21 35  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07582

> <SMILES>
[H][C@](NC(=O)NC1CCCC1)(C(C)C)C(=O)N1CC[C@]([H])(NC(=O)C2CC2)[C@@]1([H])C1(CCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N4O4/c1-15(2)19(27-23(32)25-17-6-3-4-7-17)22(31)28-13-10-18(26-21(30)16-8-9-16)20(28)24(14-29)11-5-12-24/h14-20H,3-13H2,1-2H3,(H,26,30)(H2,25,27,32)/t18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=GCDRFILPPBOJLM-UFYCRDLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78393571648807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
446.289305724

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.4587235136666672

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
446.5829

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.39844812841747

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.664312428138441

> <JCHEM_PKA_STRONGEST_BASIC>
0.03522345642890001

> <JCHEM_POLAR_SURFACE_AREA>
107.60999999999999

> <JCHEM_REFRACTIVITY>
119.30139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE

$$$$


name: CQP
definition_checksum: bfe93680626dc1dcc47c575328c2233b
format: sdf
definition:
CQP
  Mrv0541 02241213312D          

 31 34  0  0  0  0            999 V2000
    1.7224   -5.3556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -4.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -1.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1916   -1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.4801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    0.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7791    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    1.2423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.0673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    4.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    4.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -3.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.2699    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 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  6  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 28  1  0  0  0  0
 11 31  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  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 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 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07583

> <SMILES>
[H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=RLNNFNGBXLTQOB-RBUKOAKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.625594844117735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.107039982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.195295399032529

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
431.936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.100531980748695

> <JCHEM_PKA_STRONGEST_BASIC>
9.165201594027367

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
112.82799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE

$$$$


name: CQU
definition_checksum: a558b2b6e6c73694959e5de1a92f0553
format: sdf
definition:
CQU
  Mrv0541 02241213312D          

 22 25  0  0  0  0            999 V2000
    0.0055   -0.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807    2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07584

> <SMILES>
CC1=NN=C(N1)C1=CC=CC=C1NC1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)

> <INCHI_KEY>
InChIKey=OKGCSZUKOGMZAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.26802116254732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
291.123243451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.619256106

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
291.3106

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.526326400588172

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.457178055509292

> <JCHEM_PKA_STRONGEST_BASIC>
6.379655380588985

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
95.2744

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

$$$$


name: CQW
definition_checksum: 9693ccea5521a4d501af2471a248dbb1
format: sdf
definition:
CQW
  Mrv0541 02241213312D          

 19 22  0  0  0  0            999 V2000
    1.4332   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -2.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -1.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093   -0.0701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    1.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07585

> <SMILES>
ClC1=CNC2=C1C(=NC=N2)N1CCC2=C(C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)

> <INCHI_KEY>
InChIKey=YFFJXGRXFASBDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86035793300067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
274.073372089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2411687176666664

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
274.709

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07814964010388

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006875970665105

> <JCHEM_PKA_STRONGEST_BASIC>
6.827589698791706

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
73.651

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

$$$$


name: CRI
definition_checksum: 45f8f842f07dfa88b114e120072e03e3
format: sdf
definition:
CRI
  Mrv0541 02241213312D          

 31 33  0  0  0  0            999 V2000
    3.0943    3.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    3.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  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
 27 31  1  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>
DB07586

> <SMILES>
CN(C)C(=O)C1=CC(=CC(NC(=O)C2=CC=C(C)C=C2)=C1)C1=CC=C(C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)

> <INCHI_KEY>
InChIKey=DOPFUKKMSDUVTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09679424923713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
417.168856239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(hydroxycarbamoyl)phenyl]-1-N,1-N-dimethyl-3-C-(4-methylbenzene)benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.371228365666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
417.4571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.842725425483957

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.614163592128337

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8588984670266461

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
121.48369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(hydroxycarbamoyl)phenyl]-1-N,1-N-dimethyl-3-C-(4-methylbenzene)benzene-1,3-dicarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE

$$$$


name: CRJ
definition_checksum: 2ac0b76c93048a38f656d4db00ad21ce
format: sdf
definition:
CRJ
  Mrv0541 02241213312D          

 36 38  0  0  0  0            999 V2000
    3.4933   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -0.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1558   -2.1291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.0017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1811    0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    0.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525    0.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9323   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866    0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.5627    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.7520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    1.4769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    0.2337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  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
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 34  1  1  0  0  0
 11  9  1  1  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 18 15  1  6  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07587

> <SMILES>
[H][C@@](CS(=O)(=O)C[C@]1([H])CCC(=O)N1)(N[C@@]([H])(C1=CC=C(F)C=C1)C(F)(F)F)C(=O)NC1(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=JLPXDVXMMYRTKN-ZOBUZTSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.575418901509636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
490.129788722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22F4N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methane}sulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.1659913746666669

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
490.472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.998840939183486

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.110069780730206

> <JCHEM_PKA_STRONGEST_BASIC>
2.0321654799794437

> <JCHEM_POLAR_SURFACE_AREA>
128.15999999999997

> <JCHEM_REFRACTIVITY>
107.03629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(1-cyanocyclopropyl)-3-{[(2S)-5-oxopyrrolidin-2-yl]methanesulfonyl}-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE

$$$$


name: CRR
definition_checksum: 2c180d9c58609a1d5cc14657bea330ee
format: sdf
definition:
CRR
  Mrv0541 02241213312D          

 29 33  0  0  0  0            999 V2000
   -1.7057    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    2.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747    1.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    1.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    1.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -2.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  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  1  0  0  0  0
 16 20  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07588

> <SMILES>
OC(=O)C1=C(C2=CNC3=CC=CC=C23)C(=C(N1)C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=FZDVNXHYGMEEDT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57711863839528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
385.106255983

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H15N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.7002727019999995

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
385.3722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.901886470672916

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2092218330216133

> <JCHEM_POLAR_SURFACE_AREA>
121.97

> <JCHEM_REFRACTIVITY>
107.5296

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID

$$$$


name: CRV
definition_checksum: d8c2f1351d8b96a54c9dcc0abeae3408
format: sdf
definition:
CRV
  Mrv0541 02241213312D          

 35 37  0  0  0  0            999 V2000
   -1.3937   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5420   -1.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.0816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.8066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.6686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0258    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.4787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 34  1  6  0  0  0
  8  3  1  6  0  0  0
  4 19  2  0  0  0  0
  4 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  2  0  0  0  0
 11 32  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 33  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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  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
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07589

> <SMILES>
[H][C@@](CS(=O)(=O)CC1=CC=CC=C1)(N[C@@]([H])(C1=CC=C(O)C=C1)C(F)(F)F)C(=O)NC1(CN)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=DWWVPKCSDHDILN-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.693044186175975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
485.15961164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26F3N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-(phenylmethane)sulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.16254823046553

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
485.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.645663886630441

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.564881332409213

> <JCHEM_PKA_STRONGEST_BASIC>
8.7333110333025

> <JCHEM_POLAR_SURFACE_AREA>
121.51999999999998

> <JCHEM_REFRACTIVITY>
116.6036

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-phenylmethanesulfonyl-2-{[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE

$$$$


name: CS4
definition_checksum: 18675712bf04efa06dd128a5ea205234
format: sdf
definition:
CS4
  Mrv0541 02241213312D          

 20 20  0  0  0  0            999 V2000
   -3.0953    1.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6664    0.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    1.6775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639    0.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -0.3850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    2.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  1  0  0  0
  3 20  1  1  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 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07590

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=WBRMJWLALJKZJY-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.272835843057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.999319391

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13Cl2NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.16794670662024014

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
322.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.661566172587392

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6206803340332172

> <JCHEM_PKA_STRONGEST_BASIC>
8.941711772231706

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
77.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[3-(3,4-dichlorophenyl)-3-oxopropyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE

$$$$


name: CT0
definition_checksum: 4a91f418c256cfd4ff4d8af80ee1dd08
format: sdf
definition:
CT0
  Mrv0541 02241213312D          

 16 17  0  0  0  0            999 V2000
   -0.2227   -1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    0.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -1.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.0811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142    1.1502    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07591

> <SMILES>
O=C(NC1CCCC1)C(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)

> <INCHI_KEY>
InChIKey=BJHPYHUDDCVBNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34505439337594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
239.072847365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.2850284323333327

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
239.294

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.65580666148707

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.934237637412576

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16155464861357471

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
60.529700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopentyl-N'-(1,3-thiazol-2-yl)ethanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE

$$$$


name: CT1
definition_checksum: c5b78fb9dae354cd74e054514ed0b6f7
format: sdf
definition:
CT1
  Mrv0541 02241213312D          

 24 24  0  0  0  0            999 V2000
   -4.5718   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5711    1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.0790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8364    1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
 22  6  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  1  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  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07592

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=ZLZXUNHJWVLGTE-DLBZAZTESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77902793991733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.429674465333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
305.4119

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.75203810782121

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.013609427370966

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3483871022888465

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
87.14730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE

$$$$


name: CT2
definition_checksum: a1b75972c04f0ec733389851561f221e
format: sdf
definition:
CT2
  Mrv0541 02241213312D          

 24 25  0  0  0  0            999 V2000
   -4.4929   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9205   -0.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    0.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    1.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -0.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 22  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  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  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
 18 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07593

> <SMILES>
[H][C@@](CCCC)(NC(=O)OC1(CC2=CC=CC=C2)CCCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=ONABDOMWRCXLPX-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91081554798986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
317.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.404074799666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
317.4226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.740807424922863

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.946182746163203

> <JCHEM_PKA_STRONGEST_BASIC>
-7.348387125533057

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
90.0357

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzylcyclopentyl N-[(2S)-1-oxohexan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE

$$$$


name: CT5
definition_checksum: f86cb9940eaabb589ed7e85ea9197523
format: sdf
definition:
CT5
  Mrv0541 02241213312D          

 26 29  0  0  0  0            999 V2000
   -0.0168   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -2.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -0.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390    0.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    2.0481    0.0000 O   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  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  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
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07594

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=OWPMENVYXDJDOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.36394852030631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.4872437609999998

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
352.3838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.517981894334138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.214943517205638

> <JCHEM_PKA_STRONGEST_BASIC>
2.569637826010953

> <JCHEM_POLAR_SURFACE_AREA>
87.60000000000001

> <JCHEM_REFRACTIVITY>
99.0482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

$$$$


name: CT6
definition_checksum: 6d84189e7f5e7f1a66383e019ab0b560
format: sdf
definition:
CT6
  Mrv0541 02241213312D          

 24 27  0  0  0  0            999 V2000
    2.4192    1.5342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    0.7092    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    1.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07595

> <SMILES>
BrC1=CC=CC(=C1)C1=NC2=[N+](NC=C2)C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1

> <INCHI_KEY>
InChIKey=WSIQKQLAGWVKSL-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.913810675602186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.051083152

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H15BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8000000$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6495029071949203

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
381.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.520596723611593

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.649554661844878

> <JCHEM_PKA_STRONGEST_BASIC>
5.020300686575251

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
118.70669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,4,8000000$l^{5}-pyrazolo[1,5-a]pyrimidin-8-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE

$$$$


name: CTF
definition_checksum: 6134632f7575547617ddaa877c8bdf0a
format: sdf
definition:
CTF
  Mrv0541 02241213312D          

 32 35  0  0  0  0            999 V2000
    2.0197   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.2296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -1.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.1272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9485   -0.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6682   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7606   -0.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4008    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.3908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0948   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    0.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -0.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174    0.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  6  0  0  0
 16 17  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
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 31  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 23 32  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07596

> <SMILES>
[H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1

> <INCHI_KEY>
InChIKey=NTSPHKOMJMBWOU-NNKXXINSSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.387722233748974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.176978084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.237746699333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
404.523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.497481113081804

> <JCHEM_PKA_STRONGEST_BASIC>
-4.876527739766756

> <JCHEM_POLAR_SURFACE_AREA>
102.41

> <JCHEM_REFRACTIVITY>
106.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate

$$$$


name: CTL
definition_checksum: 423af1e0110d483724d69acd7dcfaccc
format: sdf
definition:
CTL
  Mrv0541 02241213312D          

 14 15  0  0  0  0            999 V2000
   -0.2047   -0.5717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9192   -0.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9192    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -0.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189   -0.7079    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
  1 11  1  1  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2 12  1  1  0  0  0
  2 14  1  6  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
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07597

> <SMILES>
[H][C@]1(N)CCC2=CC=CC=C2[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1

> <INCHI_KEY>
InChIKey=IIMSEFZOOYSTDO-VHSXEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17392128773935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
163.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.0129035513333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
163.2163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888778564190002

> <JCHEM_PKA_STRONGEST_BASIC>
9.417642729583394

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
48.07470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

$$$$


name: CX6
definition_checksum: a2a18cec72d45c1a9096b70363ae1663
format: sdf
definition:
CX6
  Mrv0541 02241213312D          

 19 22  0  0  0  0            999 V2000
    0.8284    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -0.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    0.5045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3275    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07598

> <SMILES>
[H][C@@]12CCCN1C(=O)C1=C(O2)C=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1

> <INCHI_KEY>
InChIKey=RQEPVMAYUINZRE-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.24133520992416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9581486289999999

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
247.2466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.018496832747951

> <JCHEM_POLAR_SURFACE_AREA>
48

> <JCHEM_REFRACTIVITY>
62.77040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),2,8-trien-17-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE

$$$$


name: CXB
definition_checksum: 30300a53dbe0571d27aaa99c0e3f2b50
format: sdf
definition:
CXB
  Mrv0541 02241213322D          

 17 17  0  0  0  0            999 V2000
    0.2957   -2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957    1.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.0327    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.7228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    2.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194    1.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07599

> <SMILES>
CO\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-

> <INCHI_KEY>
InChIKey=FMYGJTQJYFMFCR-XGICHPGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.85344640147219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
258.059406016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11BN4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methyl}boronic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
0.40280000000000027

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
258.063

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.776774296158642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932443204437224

> <JCHEM_PKA_STRONGEST_BASIC>
3.9539927926971297

> <JCHEM_POLAR_SURFACE_AREA>
130.06

> <JCHEM_REFRACTIVITY>
56.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]methylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID

$$$$


name: CXZ
definition_checksum: 64440eeffb0de11f3427e784a2f4b45f
format: sdf
definition:
CXZ
  Mrv0541 02241213322D          

 27 30  0  0  0  0            999 V2000
   -1.0182   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.7797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  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>
DB07601

> <SMILES>
OC1=CC(O)=C(Cl)C=C1C1=NOC2=C1C=C(NCCN1CCOCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2

> <INCHI_KEY>
InChIKey=JLIRVZVVCCIAKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64505258912471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.11423385

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.3111248176226455

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
389.833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.774040838554841

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470048832865568

> <JCHEM_PKA_STRONGEST_BASIC>
6.674275562162119

> <JCHEM_POLAR_SURFACE_AREA>
90.99000000000001

> <JCHEM_REFRACTIVITY>
104.6459

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-6-(5-{[2-(morpholin-4-yl)ethyl]amino}-1,2-benzoxazol-3-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol

$$$$


name: CY0
definition_checksum: 5179b084809020bee1b3beb4f2daaaea
format: sdf
definition:
CY0
  Mrv0541 02241213322D          

 30 32  0  0  0  0            999 V2000
   -2.9311   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.9973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -1.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136   -1.3473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3570   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -2.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -1.9312    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  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  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 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  1  0  0  0
 25 30  1  1  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07602

> <SMILES>
[H][C@](N)(CSCCC(=O)NC1=CC2=C(C=C1)N=CN=C2NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=NLVZTRZPMRTVRC-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.828696444962816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
411.136510253

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N5O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.12291505124591937

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
411.477

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.931634913846427

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7565372816565854

> <JCHEM_PKA_STRONGEST_BASIC>
9.14166156009742

> <JCHEM_POLAR_SURFACE_AREA>
130.23

> <JCHEM_REFRACTIVITY>
113.52729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(2-{[4-(phenylamino)quinazolin-6-yl]carbamoyl}ethyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE

$$$$


name: CYK
definition_checksum: 3bd013dd1f15882885a86de0778bc49c
format: sdf
definition:
CYK
  Mrv0541 02241213322D          

 16 15  0  0  0  0            999 V2000
   -2.8244    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244   -1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -1.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.2152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  6  0  0  0
  6  1  1  0  0  0  0
  6 16  1  1  0  0  0
  8  3  2  0  0  0  0
  9 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07603

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3S/c1-2-3-4-5-9(12)11-8(6-7-15)10(13)14/h8,15H,2-7H2,1H3,(H,11,12)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=HAUWXQBEWNVHPD-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.482253256387907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
233.108564169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hexanamido-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.538796298666667

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
233.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.189932226183277

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2484522565750416

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47018001808697873

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
60.808699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hexanamido-4-sulfanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-hexanoyl-L-homocysteine

$$$$


name: CZA
definition_checksum: d9af6a2811f6f81a07ad2d8082d5fcf1
format: sdf
definition:
CZA
  Mrv0541 02241213322D          

 28 32  0  0  0  0            999 V2000
   -1.1823   -0.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -2.2089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1677   -2.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5448   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -3.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9523   -3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -2.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -3.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091   -1.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -1.8832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.8555    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  7  1  0  0  0  0
  3 24  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  7 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  1  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  6  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07604

> <SMILES>
[H][C@@]12CC3=C4C(NC=C4[C@]1([H])[C@]1([H])N(C(O)=C(C(C)=O)C1=O)C2(C)C)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=RLOAZVAJNNPPDI-DQYPLSBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17937028098218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.080700950277767

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
336.3844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.30792056039005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5605139067386204

> <JCHEM_PKA_STRONGEST_BASIC>
2.0036467714060624

> <JCHEM_POLAR_SURFACE_AREA>
73.4

> <JCHEM_REFRACTIVITY>
103.99780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,9R)-5-acetyl-6-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),5,11(18),12,14-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07604

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE

$$$$


name: D01
definition_checksum: 9a28fcc8aa9db66dc8fa976df3c28d90
format: sdf
definition:
D01
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
   -1.0334   -2.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -3.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -3.9499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    1.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    1.3407    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5026    0.5157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6936    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    0.0223    0.0000 C   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
  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  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
 17 30  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 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  2  28   1  29  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07605

> <SMILES>
[O-][N+]1=CC=CC2=C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

> <INCHI_KEY>
InChIKey=DHDQMXPAANQKDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.48520608193903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.037974139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClN4O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(5-chloro-1H-indole-2-sulfonyl)piperazin-1-yl]carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8245376993333335

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
476.956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630732289710142

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32438142590703045

> <JCHEM_POLAR_SURFACE_AREA>
98.94

> <JCHEM_REFRACTIVITY>
118.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(5-chloro-1H-indole-2-sulfonyl)piperazin-1-yl]carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE

$$$$


name: D05
definition_checksum: 67ea7d88c91fe0f5e50c27455bf165ce
format: sdf
definition:
D05
  Mrv0541 02241213322D          

 30 33  0  0  0  0            999 V2000
    1.2748    1.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    2.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -2.9867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937    2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.0744    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -0.1913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -2.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -3.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  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
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07606

> <SMILES>
CCC1=NN(C2=C1C(=O)NC(CC1=CC(O)=C(O)C=C1)=N2)C1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)

> <INCHI_KEY>
InChIKey=OPRAIFVPXXVXDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1191265651128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
464.020973487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15Cl3N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.8197992376666665

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
465.717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.493434989754084

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.872893410099062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3064876953182258

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
117.3214

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE

$$$$


name: D13
definition_checksum: 5e9e64d60d188a2b8fc051c8cee5386e
format: sdf
definition:
D13
  Mrv0541 02241213322D          

 27 30  0  0  0  0            999 V2000
   -0.1446    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -2.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -3.8368    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -1.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.5750    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8591    3.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07607

> <SMILES>
C[S@@](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC(I)=CC=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=RXDZANYWRNIAOR-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36470201302602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
485.005876259

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16IN3OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.924534905333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
485.341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.35202320171583

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.79592297981377

> <JCHEM_PKA_STRONGEST_BASIC>
4.894650896533253

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
129.45950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE

$$$$


name: D15
definition_checksum: bba192187513d2fefd64c544f3d2f656
format: sdf
definition:
D15
  Mrv0541 02241213322D          

 33 36  0  0  0  0            999 V2000
   20.5376    9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1251    8.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376    7.7031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3001    8.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876    9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1251    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376   10.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1251   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876   11.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751    9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751   11.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6001   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0126   11.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8376   11.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0126   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8376   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2501   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0570   11.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1433   12.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3896   12.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2181   13.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4334   13.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8203   13.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2619   14.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4773   14.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3058   15.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9189   16.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7035   15.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8750   15.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9536   10.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 33  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07608

> <SMILES>
[H][C@@](CCN)(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=CC=C3)C2=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=JDGOPNUGILVNJZ-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.577367570808406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
447.14620268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7419095082590035

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
447.917

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.447996970252174

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.474020021320293

> <JCHEM_PKA_STRONGEST_BASIC>
9.713096453095941

> <JCHEM_POLAR_SURFACE_AREA>
112.9

> <JCHEM_REFRACTIVITY>
129.07150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide

$$$$


name: D1G
definition_checksum: 518d8332e80f5a534f2431677c0537f8
format: sdf
definition:
D1G
  Mrv0541 02241213322D          

 15 16  0  0  0  0            999 V2000
    0.3888    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    2.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -2.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.6128    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  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
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07609

> <SMILES>
CN(C)CC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3

> <INCHI_KEY>
InChIKey=PJHSLLRNPASXIS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.774377992585876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
202.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.324443285666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MASS>
202.2524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.520642896009514

> <JCHEM_POLAR_SURFACE_AREA>
29.270000000000003

> <JCHEM_REFRACTIVITY>
59.848400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

$$$$


name: D1N
definition_checksum: e147d00ba5a42f8f2a897a01dba528b4
format: sdf
definition:
D1N
  Mrv0541 02241213322D          

 12 13  0  0  0  0            999 V2000
   -0.9076   -1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07610

> <SMILES>
OC1=CC=C2C=CC=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H

> <INCHI_KEY>
InChIKey=NXPPAOGUKPJVDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.401054634685195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,2-diol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
160.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48981457507725

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.039398871788492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.308095120997241

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.47000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHALENE-1,2-DIOL

$$$$


name: D1T
definition_checksum: d55122764ce2f57bc1203babcca67d6b
format: sdf
definition:
D1T
  Mrv0541 02241213322D          

 11 10  0  0  0  0            999 V2000
   -2.7947    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    0.2651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07611

> <SMILES>
CCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <INCHI_KEY>
InChIKey=VTXVGVNLYGSIAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.795876974027255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
174.144221394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1-thiol

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
4.724103332

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
174.347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.200823939772757

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561357

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
55.7695

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-decanethiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DECANE-1-THIOL

$$$$


name: D23
definition_checksum: 8cf0db1659819bc7f7d56501eee07c18
format: sdf
definition:
D23
  Mrv0541 02241213322D          

 26 28  0  0  0  0            999 V2000
   -2.8316   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    0.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -2.5365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -2.8385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.4095    0.0000 F   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  7  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07612

> <SMILES>
CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)

> <INCHI_KEY>
InChIKey=XQKJVNGGVLHNLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94696315983287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
360.156181243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19F3N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.981863252666668

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
360.3762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.541085942639437

> <JCHEM_PKA_STRONGEST_BASIC>
3.9540598254313104

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
98.58460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE

$$$$


name: D25
definition_checksum: 8de248e8aa4869db952c5e22b50aadba
format: sdf
definition:
D25
  Mrv0541 02241213322D          

 16 18  0  0  0  0            999 V2000
  -18.9023    6.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2349    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4502    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1953    7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5697    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7828    6.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1154    6.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3703    7.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8854    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2209    8.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7360    9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9155    9.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5800    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0649    7.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4898    5.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3148    5.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07613

> <SMILES>
N1C=CC(=N1)C1=CC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)

> <INCHI_KEY>
InChIKey=SRSSTOPJERVMRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.228533397445837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6281277066666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
211.2194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.635149750485418

> <JCHEM_PKA_STRONGEST_BASIC>
0.6288558735373669

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
60.593300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-phenyl-5-(1H-pyrazol-3-yl)isoxazole

$$$$


name: D26
definition_checksum: 581f654d6d0444175d26143703a3b739
format: sdf
definition:
D26
  Mrv0541 02241213322D          

 16 18  0  0  0  0            999 V2000
    5.9732    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    1.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546    3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    2.3244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07614

> <SMILES>
N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

> <INCHI_KEY>
InChIKey=NRAHRUHGPGBWSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.205824741018823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.051717993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.990774611999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
227.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17448746649691

> <JCHEM_PKA_STRONGEST_BASIC>
1.8842375241310023

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
74.6037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE

$$$$


name: D27
definition_checksum: e1c6cad79c547a46e96dd48b33f7d96b
format: sdf
definition:
D27
  Mrv0541 02241213322D          

 24 25  0  0  0  0            999 V2000
   71.7677    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.7677    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.3388    7.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   69.6243    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.9099    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0520    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.1954    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0520    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7664    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   69.6243    6.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.4809    7.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.7664    8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   67.4809    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    7.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    8.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.0533    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.3375    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.6230    8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   72.4822    6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.7677    6.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  2  0  0  0  0
  3 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07615

> <SMILES>
COC1=CC=C(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+

> <INCHI_KEY>
InChIKey=NZHGWWWHIYHZNX-CSKARUKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.204410027029795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.110672659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.5626285343333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
327.3313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.359298815013268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528402162392942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0491071535256444

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
91.5198

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tranilast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid

$$$$


name: D28
definition_checksum: 3f4560ad2c6bd2e57f981a53fbbbae02
format: sdf
definition:
D28
  Mrv0541 02241213322D          

 24 26  0  0  0  0            999 V2000
    7.6194    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    4.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    4.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2069    2.3270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339    5.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169    1.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1813    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    6.8966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -2.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07616

> <SMILES>
CC1=CC(=CC=C1F)C1=CSC(NC2=CC=C(C(O)=O)C(O)=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)

> <INCHI_KEY>
InChIKey=LKZZDHKJFDTYCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20557731545766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.063091187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13FN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.177836092605877

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
344.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.80102468816149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.385823805861593

> <JCHEM_PKA_STRONGEST_BASIC>
2.3802876408831413

> <JCHEM_POLAR_SURFACE_AREA>
82.45000000000002

> <JCHEM_REFRACTIVITY>
88.48479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

$$$$


name: D2G
definition_checksum: d226e17b6c039a2f37343884376602c0
format: sdf
definition:
D2G
  Mrv0541 02241213322D          

 14 15  0  0  0  0            999 V2000
    0.8523    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    2.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -1.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -2.2414    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  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
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07617

> <SMILES>
CNCC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3

> <INCHI_KEY>
InChIKey=MDGMPFRIYUFRRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.029148735666837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9413953483333334

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
188.2258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.612661096688576

> <JCHEM_POLAR_SURFACE_AREA>
38.06

> <JCHEM_REFRACTIVITY>
54.5537

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({[5-(pyridin-3-yl)furan-2-yl]methyl})amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

$$$$


name: D31
definition_checksum: 211821863797e2a035c8f9ecf46a9480
format: sdf
definition:
D31
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
    4.7315    2.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -0.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -2.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07618

> <SMILES>
NCC1CCN(CC(=O)NC2=CC=CC3=C2C(=O)C2=C(NN=C32)C2CCCCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)

> <INCHI_KEY>
InChIKey=AITZHKQVQNLKHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.23907518308039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
421.247775261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.0847668713942786

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
421.5352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.50937767702581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.879695250306131

> <JCHEM_PKA_STRONGEST_BASIC>
10.207975534972414

> <JCHEM_POLAR_SURFACE_AREA>
104.11

> <JCHEM_REFRACTIVITY>
123.66499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE

$$$$


name: D3E
definition_checksum: 935ad883cf6aeedaf4330ed91ca97a17
format: sdf
definition:
D3E
  Mrv0541 02241213322D          

 33 36  0  0  0  0            999 V2000
    4.6241   -2.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -0.8811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6077   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8061    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8061    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  5  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 32  1  1  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 26  1  1  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07619

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C1=CC=CN=C1)N(C1CC1)C(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1

> <INCHI_KEY>
InChIKey=FLRYWTWLHWACRP-GRWTVWFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87915255317843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
432.202462733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.26731416

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
432.4786

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.692678048387009

> <JCHEM_PKA_STRONGEST_BASIC>
5.4920764180546

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
112.21629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

$$$$


name: D3F
definition_checksum: 7702636c56e2bc11b9ee046fc26f5217
format: sdf
definition:
D3F
  Mrv0541 02241213322D          

 28 29  0  0  0  0            999 V2000
   -0.0728    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -0.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.6836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.0961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5017    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.9836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -3.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.1586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.6836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0706   -1.0961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3562    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.9664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    3.4414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  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
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  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
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  4  17   1  18  -1  24   1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07620

> <SMILES>
CC1=CC(=C(Cl)C=C1Cl)S(=O)(=O)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

> <INCHI_KEY>
InChIKey=INAZPZCJNPPHGV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.093203564098715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
457.935396685

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7Cl2F3N2O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)benzene]sulfonyl}-4-methylbenzene

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
5.407408062333333

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MASS>
459.181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.10401580790285

> <JCHEM_POLAR_SURFACE_AREA>
125.78

> <JCHEM_REFRACTIVITY>
94.8641

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)benzenesulfonyl]-4-methylbenzene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE

$$$$


name: D3G
definition_checksum: e740e5e6b26603865c28d742330b37cf
format: sdf
definition:
D3G
  Mrv0541 02241213322D          

 13 14  0  0  0  0            999 V2000
   -0.6908    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    2.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07621

> <SMILES>
NCC1=CC=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2

> <INCHI_KEY>
InChIKey=LENAVORGWBTPJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83067753789434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
174.079312952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(pyridin-3-yl)furan-2-yl]methanamine

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.5088149546666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
174.1992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.062067790035512

> <JCHEM_POLAR_SURFACE_AREA>
52.05

> <JCHEM_REFRACTIVITY>
49.7791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(pyridin-3-yl)furan-2-yl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE

$$$$


name: D42
definition_checksum: a99876fb737e1bca6026d9a0027cb155
format: sdf
definition:
D42
  Mrv0541 02241213322D          

 31 35  0  0  0  0            999 V2000
    3.8392    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    1.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.0739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -2.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -0.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -0.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 31  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 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  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>
DB07622

> <SMILES>
CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)

> <INCHI_KEY>
InChIKey=KRKQVGZXTNLQSV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70723393627503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
437.163393705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23N7O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.5443518390000004

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
437.518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.539092085534488

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736655169993474

> <JCHEM_PKA_STRONGEST_BASIC>
6.62662791546555

> <JCHEM_POLAR_SURFACE_AREA>
106.25

> <JCHEM_REFRACTIVITY>
120.7487

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

$$$$


name: D4G
definition_checksum: 4572212b043f67da54fef3f2b3545f87
format: sdf
definition:
D4G
  Mrv0541 02241213322D          

 14 15  0  0  0  0            999 V2000
    1.7862    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07623

> <SMILES>
S(SC1=CC=NC=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H

> <INCHI_KEY>
InChIKey=UHBAPGWWRFVTFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46088798867781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
220.012889646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(pyridin-4-yldisulfanyl)pyridine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.1384000966666665

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
220.314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.595807394753588

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
58.146400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(pyridin-4-yldisulfanyl)pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-DIPYRIDYL DISULFIDE

$$$$


name: D4N
definition_checksum: 74f484538fd43fd8f81ed899f8797167
format: sdf
definition:
D4N
  Mrv0541 02241213322D          

 31 33  0  0  0  0            999 V2000
   -1.6747   -3.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    4.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    3.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1452   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    3.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    2.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    5.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    4.7028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    4.4163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    0.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -0.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3422   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -0.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6 14  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 20  1  0  0  0  0
 12 13  2  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 31  1  1  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07624

> <SMILES>
[H][C@@]1(C)CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1

> <INCHI_KEY>
InChIKey=YJFULAYRAKPBCY-DYVFJYSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.666264296026554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.15961164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26F3N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(3R)-3-methyl-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzene}sulfonyl)piperazin-1-yl]methyl}cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.3617416373333329

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
449.488

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.48980146048235

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632664142241042

> <JCHEM_PKA_STRONGEST_BASIC>
7.14547775195371

> <JCHEM_POLAR_SURFACE_AREA>
103.93999999999998

> <JCHEM_REFRACTIVITY>
104.93209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(3R)-3-methyl-4-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzenesulfonyl}piperazin-1-yl]methyl}cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

$$$$


name: D55
definition_checksum: 2b0656e0360f0c18aec0b2b671bc6874
format: sdf
definition:
D55
  Mrv0541 02241213322D          

 27 28  0  0  0  0            999 V2000
   13.8810    7.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5941    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520    6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7376    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8810    5.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954    6.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7389    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7389    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4533    3.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1678    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8823    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5967    4.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0231    5.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3099    4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8810    6.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1665    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 27  9  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07625

> <SMILES>
CCOC1=CC=C(OCC)C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)

> <INCHI_KEY>
InChIKey=PHTPPZCTHZHCQD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.26331463887925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.4250600579566943

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MASS>
372.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.05604392195007

> <JCHEM_PKA_STRONGEST_BASIC>
9.272310531324319

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
108.51049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide

$$$$


name: D56
definition_checksum: 4adcb281b013d9a693ff361e1b54fc6e
format: sdf
definition:
D56
  Mrv0541 02241213332D          

 31 33  0  0  0  0            999 V2000
   11.1952    5.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1952    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9097    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9097    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    7.9045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    5.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    6.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4820    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    8.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6255    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6255    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3399    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0544    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7689    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4820    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    7.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    7.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  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
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07626

> <SMILES>
CCOC1=C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)C=C(C=C1Cl)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)

> <INCHI_KEY>
InChIKey=CKBBGCJYKCLKHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70409361348733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
445.213219612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H32ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.898909681666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
445.982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.551874319439898

> <JCHEM_PKA_STRONGEST_BASIC>
9.27738288519371

> <JCHEM_POLAR_SURFACE_AREA>
76.82000000000001

> <JCHEM_REFRACTIVITY>
128.67409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

$$$$


name: D5G
definition_checksum: 5ca2229c770325b9666039447161b0c7
format: sdf
definition:
D5G
  Mrv0541 02241213332D          

 27 28  0  0  0  0            999 V2000
   -3.0264   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -0.7449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    0.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1685   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    0.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.4926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0611    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    0.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1011    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 27  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07627

> <SMILES>
[H][C@@](CC(C)C)(NC(=S)NC1=CC=CC=C1)C(=O)N[C@]1([H])CO[C@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=DBPWWBMTZYJGGV-KKUMJFAQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.000227436676965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
351.161662371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
2.455893256333332

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
351.464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.41333424337871

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.432995242264465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6727666494036573

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
97.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,5S)-5-hydroxyoxolan-3-yl]-4-methyl-2-[(phenylcarbamothioyl)amino]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE

$$$$


name: D8G
definition_checksum: 2f4752dc1087ca3a96f01e9552990dec
format: sdf
definition:
D8G
  Mrv0541 02241213332D          

 23 26  0  0  0  0            999 V2000
   -0.4748    1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901   -0.9113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -1.4138    0.0000 F   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
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07628

> <SMILES>
CN1C2=C(SC(C)=C2)C2=C1C(=O)N(CC1=CC=CC=C1F)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3

> <INCHI_KEY>
InChIKey=IEWYEWDDQWYJLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.63604113476276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.08416098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.855588078333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
327.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5470975355481538

> <JCHEM_POLAR_SURFACE_AREA>
37.6

> <JCHEM_REFRACTIVITY>
89.71010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

$$$$


name: D92
definition_checksum: 994d9d664fbbc0222c2fb9b957cccd85
format: sdf
definition:
D92
  Mrv0541 02241213332D          

 34 38  0  0  0  0            999 V2000
    0.0548   -4.8527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -4.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -1.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597   -2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -0.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1747    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    1.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1122    1.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    2.7553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    2.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    0.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  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  8  2  0  0  0  0
  5  6  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  6  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  1  0  0  0
 19 34  1  6  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 32  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 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07629

> <SMILES>
[H][C@@]1(CCCC[C@@]1([H])NC(=O)C1=NC2=C(CN(C)CC2)S1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=ARPFWVKYXJZULB-DLBZAZTESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19112305516241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
471.149573498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26ClN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1S,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1407619209999993

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
472.003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.580624636826883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9779830943056

> <JCHEM_PKA_STRONGEST_BASIC>
6.610407435293271

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
125.69359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(1S,2R)-2-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

$$$$


name: D93
definition_checksum: 454bec01e8305edc2e06fe17f473262c
format: sdf
definition:
D93
  Mrv0541 02241213332D          

 34 38  0  0  0  0            999 V2000
    2.8136    4.6536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.6815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -0.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8448   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.7475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2177   -0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.6345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    0.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  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  8  2  0  0  0  0
  5  6  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
  9 10  2  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
 14 13  1  1  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  6  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  6  0  0  0
 19 34  1  1  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 32  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 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07630

> <SMILES>
[H][C@]1(CCCC[C@@]1([H])NC(=O)C1=NC2=C(CN(C)CC2)S1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=ARPFWVKYXJZULB-IAGOWNOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49642517611986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
471.149573498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H26ClN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1R,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1407619209999993

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
472.003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.580624636826883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9779830943056

> <JCHEM_PKA_STRONGEST_BASIC>
6.610407435293271

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
125.69359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(1R,2R)-2-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

$$$$


name: D9G
definition_checksum: f48b7b2ab62e36bae695d69a3b5735ec
format: sdf
definition:
D9G
  Mrv0541 02241213332D          

 19 18  0  0  0  0            999 V2000
   -4.7231    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0085   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.1222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2637   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948    0.5347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2803   -0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  CHG  2  13   1  18  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07631

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3

> <INCHI_KEY>
InChIKey=DVEKCXOJTLDBFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95668508125581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.251129305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H33NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyldimethylazaniumyl)acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.3862644921949223

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MASS>
271.4387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6192500845542255

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
103.50499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecyldimethylaminio)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-DODECYL-N,N-DIMETHYLGLYCINATE

$$$$


name: D9Z
definition_checksum: 2857ae6a5b1676cae7eb159aa067c68f
format: sdf
definition:
D9Z
  Mrv0541 02241213332D          

 16 17  0  0  0  0            999 V2000
   -0.4726    2.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948    0.4707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -0.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.8213    0.0000 Cl  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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  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
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07632

> <SMILES>
NS(=O)(=O)C1=NN=C(S1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)

> <INCHI_KEY>
InChIKey=PZVGOWIIHCUHAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.530212496648062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.958995538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6ClN3O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.6673875993333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
275.735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.071941198865317

> <JCHEM_PKA_STRONGEST_BASIC>
-2.057010727712992

> <JCHEM_POLAR_SURFACE_AREA>
85.94

> <JCHEM_REFRACTIVITY>
72.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide

$$$$


name: DA8
definition_checksum: fc7dfb919bb2027fd0dc5596c4f520c9
format: sdf
definition:
DA8
  Mrv0541 02241213332D          

 38 39  0  0  0  0            999 V2000
    4.0910   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103   -0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9103   -1.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -1.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6248   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -3.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0537   -1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6248    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0537    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    1.1125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    1.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4827    2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    2.3500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0537    3.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6248    2.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191   -2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    2.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 31  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 32  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 33  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 34  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 35  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 36  1  6  0  0  0
 26 27  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07633

> <SMILES>
[H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1

> <INCHI_KEY>
InChIKey=FBVFDKBCZLMLQT-PPCMOIRNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.190379835387496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
422.251582814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H38O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.7791299623333326

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
422.5103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192987967220933

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.215489395020949

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9789511933967745

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
102.72470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside

$$$$


name: DBA
definition_checksum: f98a105addffda03c44ca105cb977ac9
format: sdf
definition:
DBA
  Mrv0541 02241213332D          

 13 13  0  0  0  0            999 V2000
    1.3991    1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    2.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07634

> <SMILES>
CC1=CC=CC(C)=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=MLBCURLNKYKBEQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.840383159391067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dimethylphenoxy)acetic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.320400637333333

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
180.2005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04264781395432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88334097669632

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.688199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2,6-DIMETHYL-PHENOXY)-ACETIC ACID

$$$$


