# compounds

name: 4HD
definition_checksum: 1795f5f8d0cc454f801923bed5bd32ec
format: sdf
definition:
4HD
  Mrv0541 02241213122D          

 26 25  0  0  0  0            999 V2000
   -3.9422   -1.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -1.6735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3699   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133    1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -2.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  1  0  0  0
  6 26  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07111

> <SMILES>
[H][C@](O)(CCC(O)=O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1

> <INCHI_KEY>
InChIKey=IFRKCNPQVIJFAQ-HBUOOPIGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57114102605895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.521653760666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
344.4877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.894902143828041

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644927011205074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574501277221938

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
112.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid

$$$$


name: 4HG
definition_checksum: 5409ab1edbf0b39ee2e0195d331e73cc
format: sdf
definition:
4HG
  Mrv0541 02241213122D          

 19 20  0  0  0  0            999 V2000
   -1.0203   -2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.6004    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -0.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376    0.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  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
  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 13  1  0  0  0  0
 10 12  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07112

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C2=CC=CC(I)=C2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)

> <INCHI_KEY>
InChIKey=FUMNLXHPILGSLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.2773375010233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
371.960700206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9IN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.8227784150578241

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
372.1153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4558455065505385

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6660821675301456

> <JCHEM_PKA_STRONGEST_BASIC>
0.9910988790540677

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
75.38239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE

$$$$


name: 4IG
definition_checksum: 36328487c0d5b10a2e4f6ddfdc5a1723
format: sdf
definition:
4IG
  Mrv0541 02241213122D          

 35 38  0  0  0  0            999 V2000
   -2.8039   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -1.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    1.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4830   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    3.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -3.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -3.9439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -1.4689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  6  0  0  0
 18 35  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07113

> <SMILES>
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=KHZQOXQOUCGGGA-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.131310602825565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
469.192546101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25F2N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.024510179333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
469.4838

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.246023256560214

> <JCHEM_PKA_STRONGEST_BASIC>
7.774410326905762

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
125.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE

$$$$


name: 4MB
definition_checksum: a12e41291b78714e7191b29ea3e2a0e2
format: sdf
definition:
4MB
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
    0.4846    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.2288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07114

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=SROHFTOYGFCJAF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.11741427053697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.025228471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonamidobenzoic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.00396790633333359

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
215.226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.245300818653764

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.498990872465225

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
49.9974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methanesulfonamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(METHYLSULFONYL)AMINO]BENZOIC ACID

$$$$


name: 4MD
definition_checksum: d81c59cd3c9f486d0e8bd8bcba940703
format: sdf
definition:
4MD
  Mrv0541 02241213122D          

 23 24  0  0  0  0            999 V2000
    2.6791    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -1.6378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.6622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07115

> <SMILES>
CN(CC1=CC=C(Cl)C=C1)S(=O)(=O)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)

> <INCHI_KEY>
InChIKey=IPPUTOHDQOYDIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59893632154663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.016176065

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15ClN2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-N-[(4-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.961177280333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
374.863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.695365149818006

> <JCHEM_POLAR_SURFACE_AREA>
97.54

> <JCHEM_REFRACTIVITY>
89.5846

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-N-[(4-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide

$$$$


name: 4MF
definition_checksum: fdd97914c35432b1d6713536212071e0
format: sdf
definition:
4MF
  Mrv0541 02241213122D          

 25 27  0  0  0  0            999 V2000
    0.5601   -3.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -2.5852    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4374   -0.1479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1048   -0.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8322    0.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    1.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8 10  1  0  0  0  0
  8  9  1  1  0  0  0
  8 24  1  6  0  0  0
 10 11  1  0  0  0  0
 11 13  1  6  0  0  0
 11 12  1  0  0  0  0
 11 25  1  1  0  0  0
 13 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07116

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=C(C)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=UXXYPWCUINVUHL-BFHYXJOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.52234822823731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
327.087173825

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(4-methyl-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.8025500883333332

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
327.2696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25778594157369

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2319686192742836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.244698303527767

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
78.14420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(4-methylindol-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE

$$$$


name: 4MR
definition_checksum: cc26284c44d94c4e9c270f7f0e1b3549
format: sdf
definition:
4MR
  Mrv0541 02241213122D          

 34 38  0  0  0  0            999 V2000
    2.7123   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -3.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    2.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    2.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    2.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    1.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    1.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    1.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  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  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07117

> <SMILES>
O=C1NC(=O)C(N2CCN(CC2)C2=NC=CC=N2)(C(=O)N1)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)

> <INCHI_KEY>
InChIKey=FMKQJGOROFNCGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.1889721147787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
458.170253222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H22N6O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.516778665333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
458.4693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.32698918343651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.674492372620486

> <JCHEM_PKA_STRONGEST_BASIC>
2.9515305510032768

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999999

> <JCHEM_REFRACTIVITY>
123.01679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07117

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE

$$$$


name: 4MU
definition_checksum: 1aa278f1769fd0b61600e93f6adeef11
format: sdf
definition:
4MU
  Mrv0541 02241213122D          

 13 14  0  0  0  0            999 V2000
   -0.7173   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07118

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

> <INCHI_KEY>
InChIKey=HSHNITRMYYLLCV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41709365802293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
176.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7791888986666664

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
176.1687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.800072891159978

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950886758662731

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
47.81150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylumbelliferone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-hydroxy-4-methyl-2H-chromen-2-one

$$$$


name: 4NA
definition_checksum: 731cd0d0029dbbab9dff4c5ea02ea151
format: sdf
definition:
4NA
  Mrv0541 02241213122D          

 19 21  0  0  0  0            999 V2000
   -2.1972   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07119

> <SMILES>
OC1=CC=C(C=C1)C1=CC=C2C(C=CC(O)=C2Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

> <INCHI_KEY>
InChIKey=YHEHVRSGKUYDON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.318761006319136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.044757303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11ClO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.606861967666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
270.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882684558025506

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7772809331285355

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4827059116747145

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
76.41099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL

$$$$


name: 4ND
definition_checksum: be292e5c6b2361971677870f15b1addf
format: sdf
definition:
4ND
  Mrv0541 02241213132D          

 20 21  0  0  0  0            999 V2000
    2.7174    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    3.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740    4.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    3.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    2.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    3.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    3.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  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  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07120

> <SMILES>
NC(=N)NNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)

> <INCHI_KEY>
InChIKey=QLXOHIUDKNRVBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.905494877203566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
269.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-carbamimidamido-1,1-diphenylurea

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.668268444666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
269.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.35907431383924

> <JCHEM_PKA_STRONGEST_BASIC>
9.007783022651303

> <JCHEM_POLAR_SURFACE_AREA>
94.24000000000001

> <JCHEM_REFRACTIVITY>
97.24280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamimidamido-1,1-diphenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE

$$$$


name: 4NH
definition_checksum: 6335a49cf8ee648273bc681573c30087
format: sdf
definition:
4NH
  Mrv0541 02241213132D          

 28 29  0  0  0  0            999 V2000
   -2.3842    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1395    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.3080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.0705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -3.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -4.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    2.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.8919    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  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  3 28  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07121

> <SMILES>
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=AANXPIMDONQTQF-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.552172919327006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
413.107912241

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]benzene}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.20713268118495667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
413.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.726376102810004

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.453162572212744

> <JCHEM_PKA_STRONGEST_BASIC>
9.063108678267906

> <JCHEM_POLAR_SURFACE_AREA>
121.96

> <JCHEM_REFRACTIVITY>
104.7639

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

$$$$


name: 4PG
definition_checksum: 88bfee8f79aba1cb576a77f275a8bff5
format: sdf
definition:
4PG
  Mrv0541 02241213132D          

 19 20  0  0  0  0            999 V2000
    0.8806    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -3.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -3.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    2.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    3.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    2.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661    0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  7  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
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 14  1  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07122

> <SMILES>
NC(=N)NC1=CC=C(CC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)

> <INCHI_KEY>
InChIKey=MERNPSIIBFTCAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.008412661176195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.121512117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.3392261679999997

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
253.2991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.49493665709663

> <JCHEM_PKA_STRONGEST_BASIC>
10.265276661270034

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
87.3165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

$$$$


name: 4PI
definition_checksum: 674aabb9e9da3450676b2719f4833461
format: sdf
definition:
4PI
  Mrv0541 02241213132D          

 22 24  0  0  0  0            999 V2000
   -2.8194    0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -2.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 20  1  0  0  0  0
  4 14  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 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07123

> <SMILES>
CC1=CC=C(C=C1)C(=O)N1CCC(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

> <INCHI_KEY>
InChIKey=DVOLWKZEIDCCES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70587658971877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.5004174966666675

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
293.4027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.02378527788242102

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
91.3576

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE

$$$$


name: 4PY
definition_checksum: 85ab0d032b50eb750322b41de20af4aa
format: sdf
definition:
4PY
  Mrv0541 02241213132D          

 30 34  0  0  0  0            999 V2000
    2.8551   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.9041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6952    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    5.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    6.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  6  0  0  0
  5 30  1  6  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  2  0  0  0  0
  8 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 24  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 26  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07124

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1

> <INCHI_KEY>
InChIKey=CCIACUJJBPSOHE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.888817226495384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
384.169859292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S)-2-amino-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-6H-indole

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
-0.008304440999999163

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
384.4338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.277341752713962

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.338509759020756

> <JCHEM_PKA_STRONGEST_BASIC>
9.496005291244307

> <JCHEM_POLAR_SURFACE_AREA>
97.58

> <JCHEM_REFRACTIVITY>
115.7251

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-2-amino-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propyl]-6H-indole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

$$$$


name: 4RB
definition_checksum: 7bf8bbf72bc81ecc9a6106c484fce271
format: sdf
definition:
4RB
  Mrv0541 02241213132D          

 25 27  0  0  0  0            999 V2000
   -1.0791   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -2.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -3.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    0.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9808    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    1.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  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
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07125

> <SMILES>
[H][C@@](CC)(CO)NC1=NN2C(C=C1)=NC=C2C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=KKZYGUVAFJCULH-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33044936010813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
326.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
0.9216174192184752

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
326.3498

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.105236254505979

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.709517723540611

> <JCHEM_PKA_STRONGEST_BASIC>
4.484413304530534

> <JCHEM_POLAR_SURFACE_AREA>
99.75

> <JCHEM_REFRACTIVITY>
101.7859

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-{[(2R)-1-hydroxybutan-2-yl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzoic acid

$$$$


name: 4SP
definition_checksum: 464eca0c9488263120d11d8cb1bfc9e1
format: sdf
definition:
4SP
  Mrv0541 02241213132D          

 28 31  0  0  0  0            999 V2000
    1.0102    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    3.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    5.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247    4.4661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    4.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07126

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=OWXORKPNCHJYOF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26494339547604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
402.14740929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9792677936666663

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
402.471

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.695400702719395

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943536297046819

> <JCHEM_PKA_STRONGEST_BASIC>
2.3730702201462726

> <JCHEM_POLAR_SURFACE_AREA>
135.88

> <JCHEM_REFRACTIVITY>
104.6972

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE

$$$$


name: 4UN
definition_checksum: 95b3ce75cd06de8bfeca10bf72e5a54a
format: sdf
definition:
4UN
  Mrv0541 02241213132D          

 32 35  0  0  0  0            999 V2000
    1.7372    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    3.1506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    3.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07127

> <SMILES>
CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
InChIKey=SXDBFKLPNPUPRI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47904056922253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
455.126339497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N5O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1974203429198647

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
455.487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.55663221414907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.613563274917131

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0234083863679588

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
128.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID

$$$$


name: 501
definition_checksum: e4422259f31fb86910c00981b3e89e5d
format: sdf
definition:
501
  Mrv0541 02241213132D          

 24 26  0  0  0  0            999 V2000
   -2.8446    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    1.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052    0.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921   -1.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -0.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    0.0856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    2.9435    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 24  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 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  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
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07128

> <SMILES>
CCCCNC1=CC(C)=NC2=NC(NC3=CC(Cl)=CC=C3C)=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)

> <INCHI_KEY>
InChIKey=ZTYBIJUAAWLJNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10580398410184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.151622409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.466068775

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
344.842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.588880017267243

> <JCHEM_PKA_STRONGEST_BASIC>
0.9663909710858426

> <JCHEM_POLAR_SURFACE_AREA>
67.14

> <JCHEM_REFRACTIVITY>
109.79529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE

$$$$


name: 505
definition_checksum: 5d719933ee7026db2fb67ae2601a7116
format: sdf
definition:
505
  Mrv0541 02241213132D          

 14 14  0  0  0  0            999 V2000
   17.5358    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5358    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2502    4.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    3.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0415    4.9727    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  1  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  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 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07129

> <SMILES>
[H][C@](C)(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
InChIKey=VLPIATFUUWWMKC-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.158991281164553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
179.2588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.97220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mexiletine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

$$$$


name: 509
definition_checksum: f50f66318689feb5a7b9b94f11b01175
format: sdf
definition:
509
  Mrv0541 02241213132D          

 20 21  0  0  0  0            999 V2000
   -0.6236    3.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    0.0408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -2.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -1.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437   -2.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.2957    0.0000 Br  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
  4  7  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
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07130

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=MVDWLRCTJUXCCB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.076440127124375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.935406735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9BrO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.2767062136666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
357.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4708482004037

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09334466251814

> <JCHEM_PKA_STRONGEST_BASIC>
-5.042234963831913

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
75.29500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-3-(carboxymethoxy)-5-phenylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

$$$$


name: 50U
definition_checksum: 7911b96d0c7a6a698acaae1dae2d55dc
format: sdf
definition:
50U
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
   -0.4151   -0.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -0.3037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0825    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549    4.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -0.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2 29  1  6  0  0  0
  3  4  2  0  0  0  0
  2  3  1  1  0  0  0
  5  3  1  0  0  0  0
  6  5  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
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16  2  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  0  0  0  0
 19 28  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07131

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=DOTBZTLJSXFKCP-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.292828700035116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.252526288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.321148275333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
384.5151

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.299457526191532

> <JCHEM_PKA_STRONGEST_BASIC>
11.484098868447804

> <JCHEM_POLAR_SURFACE_AREA>
99.28

> <JCHEM_REFRACTIVITY>
121.01249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07131

> <DRUG_GROUPS>
experimental

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

$$$$


name: 517
definition_checksum: 74459d51305b84bc0c5a9073c37481ac
format: sdf
definition:
517
  Mrv0541 02241213132D          

 22 24  0  0  0  0            999 V2000
   -2.1524   -0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1803   -1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    0.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    1.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  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  8  1  0  0  0  0
  6  7  1  6  0  0  0
  6 22  1  6  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07132

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=KJDBLWKTHMHALD-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.335416748350543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
282.111675712

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.13420132266666643

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
282.2973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.38818098226703

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6641176941753

> <JCHEM_PKA_STRONGEST_BASIC>
0.4931753246499372

> <JCHEM_POLAR_SURFACE_AREA>
100.33999999999999

> <JCHEM_REFRACTIVITY>
80.91539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA

$$$$


name: 51U
definition_checksum: 54aafd578c42549776a98aeef758061a
format: sdf
definition:
51U
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
    2.2955   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -1.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8978   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5542    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976    3.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602    0.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 28  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07133

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=CHKWABXWPATIIG-UXHICEINSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36455011038526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.210327123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
2.468389592000001

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
365.4687

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.44813672090643

> <JCHEM_PKA_STRONGEST_BASIC>
7.701543036967511

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.47550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07133

> <DRUG_GROUPS>
experimental

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

$$$$


name: 521
definition_checksum: 0c52d9d7f083388620a9e9b4a1548411
format: sdf
definition:
521
  Mrv0541 02241213132D          

 20 22  0  0  0  0            999 V2000
    0.3110    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -2.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -3.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.0258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -3.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.7709    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07134

> <SMILES>
ClC1=C(SC=C1N1CC(=O)NS1(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)

> <INCHI_KEY>
InChIKey=LCPRWBWCEGWNKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.405913849129156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.974311251

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClN2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.8323620689999998

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
328.794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.128373241966997

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7768083501206067

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617354900182876

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
76.25029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chloro-5-phenylthiophen-3-yl)-1$l^{6},2,5-thiadiazolidine-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

$$$$


name: 524
definition_checksum: e40e0151dee3d2ce7ec460789f55c9a9
format: sdf
definition:
524
  Mrv0541 02241213132D          

 36 39  0  0  0  0            999 V2000
    0.2133    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    2.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    3.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011   -1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2156   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -2.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -0.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.6473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8233   -2.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.5611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9278    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -1.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -1.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -1.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  2  0  0  0  0
 26  3  1  1  0  0  0
  3  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  1  0  0  0
 10 14  1  6  0  0  0
 29 10  1  6  0  0  0
 11 15  1  6  0  0  0
 11 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  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 23  1  0  0  0  0
 22 33  1  1  0  0  0
 22 25  1  6  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  6  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07135

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=CC2=NC=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=ZPWDKZWKUOYOHA-UKSSEWCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.565602585196785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
430.249252471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31FN6O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8084733320000008

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
430.5189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.941067628979795

> <JCHEM_PKA_STRONGEST_BASIC>
7.385868632281505

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.94739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07135

> <DRUG_GROUPS>
experimental

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

$$$$


name: 528
definition_checksum: 4eac6eb9b2f6bbcf3737b4a148a4393a
format: sdf
definition:
528
  Mrv0541 02241213132D          

 35 36  0  0  0  0            999 V2000
   -4.9492    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0848   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    0.4150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0691    1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -0.1723    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2096   -0.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1713    0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    1.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555   -0.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  6  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 21  1  6  0  0  0
 18 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 22 23  1  1  0  0  0
 22 35  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07136

> <SMILES>
[H][C@@](C[P@](O)(=O)[C@@]([H])(NS(=O)(=O)CCCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC(CN)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=WFFOOKSVFDUPDH-FCHUYYIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67443894714191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
496.179694

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H33N2O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(3-phenylpropane)sulfonamido]propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
1.0809808629169948

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
496.557

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8946164393864535

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5162112977792477

> <JCHEM_PKA_STRONGEST_BASIC>
9.434036072906412

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
128.41119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propylphosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID

$$$$


name: 529
definition_checksum: 2b94ca1316e59256df32056b25a8c840
format: sdf
definition:
529
  Mrv0541 02241213132D          

 26 29  0  0  0  0            999 V2000
   -0.5305    3.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3375    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    4.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -2.8824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -1.4304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4937   -0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    0.0518    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 21  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 24  2  0  0  0  0
  6  7  2  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
  8 14  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 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  1  0  0  0
 16 26  1  1  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07137

> <SMILES>
O=C(\N=C1/N=NC(=C1)C1CC1)[C@](C)([H])C1=CC=C(C=C1)N1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16-/t11-/m0/s1

> <INCHI_KEY>
InChIKey=JPAWNIKVRIVDBT-PORMKJMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09469135676784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
0.9717141499999999

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
337.3758

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.749810741756125

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081120015887048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1963146129638926

> <JCHEM_POLAR_SURFACE_AREA>
86.48999999999998

> <JCHEM_REFRACTIVITY>
93.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3Z)-5-cyclopropylpyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE

$$$$


name: 52P
definition_checksum: 7c4ec4cfb978cbe61fbd7887692010f8
format: sdf
definition:
52P
  Mrv0541 02241213132D          

 28 31  0  0  0  0            999 V2000
   -1.6833   -4.0755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.7755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    1.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -1.6005    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 25  2  0  0  0  0
  8  7  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 24  1  0  0  0  0
 11 20  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  5  2  0  0  0  0
 26 28  1  0  0  0  0
 27 26  1  0  0  0  0
 28  2  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07138

> <SMILES>
FC1=CC(F)=C(SC2=NN3C=NC(=O)C(=C3C=C2)C2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

> <INCHI_KEY>
InChIKey=VEPKQEUBKLEPRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7515314101023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
434.981144439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H9Cl2F2N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.886255480000001

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
436.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2382449277246885

> <JCHEM_POLAR_SURFACE_AREA>
45.03

> <JCHEM_REFRACTIVITY>
108.1496

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]pyrimido[1,6-b]pyridazin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

$$$$


name: 53N
definition_checksum: 0dbeae31b60f738961ecb3f2b9ff54a9
format: sdf
definition:
53N
  Mrv0541 02241213132D          

 19 20  0  0  0  0            999 V2000
   -0.1195    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    2.3588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5949    3.1838    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3094    1.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.6011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -3.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.3588    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  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07139

> <SMILES>
OC(=O)CCC1=CC=C(S1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

> <INCHI_KEY>
InChIKey=IHKCOKRMJRDWAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.52951617940515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.552359781333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
277.296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.407538663853109

> <JCHEM_PKA_STRONGEST_BASIC>
-8.298731433471211

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
71.25550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

$$$$


name: 53R
definition_checksum: 619838076605ba786957daec44846e06
format: sdf
definition:
53R
  Mrv0541 02241213132D          

 28 30  0  0  0  0            999 V2000
    3.2396   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.7606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3327   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -1.0525    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  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  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
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07140

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JPENSYBRTSIYGO-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.69234285490836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.138708483333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
358.4363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61341789318637

> <JCHEM_PKA_STRONGEST_BASIC>
7.2875905961794265

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
108.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$


name: 53S
definition_checksum: e3d7159d3e72b623b65f575a71d11f50
format: sdf
definition:
53S
  Mrv0541 02241213132D          

 29 31  0  0  0  0            999 V2000
    1.0333   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7478    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -4.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -5.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -2.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 29  1  6  0  0  0
 20 21  3  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07141

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=QVXYJVHNRPNRJL-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.059404189534604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.19501141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.652129872666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
372.4629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61341789318637

> <JCHEM_PKA_STRONGEST_BASIC>
7.2875905961794265

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
113.53240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3R)-3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$


name: 53T
definition_checksum: c53c50cad8f1118748b24693d3a70d02
format: sdf
definition:
53T
  Mrv0541 02241213132D          

 30 32  0  0  0  0            999 V2000
    1.9059    2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.7603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9059   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -3.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    4.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -0.4684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  3  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5 26  1  0  0  0  0
  5 30  1  1  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07142

> <SMILES>
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=ATFDKOLABYIYCC-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18314084877899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
386.4894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893186355

> <JCHEM_PKA_STRONGEST_BASIC>
7.2875905961794265

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.57359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3R)-3-[3-(3,5-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$


name: 53U
definition_checksum: 615295dabca284108d59e98849378268
format: sdf
definition:
53U
  Mrv0541 02241213142D          

 28 30  0  0  0  0            999 V2000
    2.1162   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -1.0039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -0.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7335    0.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133    0.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 27  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07143

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=MEPJWLFTTFHOQO-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.07628860720422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
351.194677059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.954968202666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
351.4421

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.393472465958641

> <JCHEM_PKA_STRONGEST_BASIC>
7.7015430349222544

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
101.43430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-benzyl-L-prolinamide

$$$$


name: 53V
definition_checksum: 20586847e98457237a1dd8151d000221
format: sdf
definition:
53V
  Mrv0541 02241213142D          

 30 32  0  0  0  0            999 V2000
   -2.7671   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8052   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527   -2.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -3.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -3.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -2.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671   -0.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 21  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  6  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07144

> <SMILES>
[H][C@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=CC(=C1)C1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=XZXVRKHUCSXVBM-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56071469742318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.165551261999999

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
386.4894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613417893175882

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590596177913

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
118.5736

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$


name: 541
definition_checksum: 8684d8a76781eca8976df632b9718535
format: sdf
definition:
541
  Mrv0541 02241213142D          

 33 36  0  0  0  0            999 V2000
   -2.2627    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909   -2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -1.9897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9398   -1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3957   -2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -2.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -2.9501    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
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07145

> <SMILES>
[H][C@](C)(N1CC[C@](C)(C1=O)C1=CC=C(OCC2=CC(C)=NC3=CC=CC=C23)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1

> <INCHI_KEY>
InChIKey=YDMIPBHQKFOFQW-NSYGIPOTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66465550940161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
433.200156367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.969321206000002

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
433.4996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.79201097462881

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.723316167865237

> <JCHEM_PKA_STRONGEST_BASIC>
5.016856757276022

> <JCHEM_POLAR_SURFACE_AREA>
91.76

> <JCHEM_REFRACTIVITY>
120.07899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE

$$$$


name: 547
definition_checksum: 7b5b79dafdbcab8aa1153c4e62030e30
format: sdf
definition:
547
  Mrv0541 02241213142D          

 30 34  0  0  0  0            999 V2000
    2.3376   -4.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -5.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -4.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -5.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -5.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -5.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -0.3518    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  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07146

> <SMILES>
C(CN1CCNCC1)NC1=CC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)

> <INCHI_KEY>
InChIKey=QUIQCYFSBGOBKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.234358919780426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4521049836666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
398.5001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.276226605302313

> <JCHEM_POLAR_SURFACE_AREA>
53.330000000000005

> <JCHEM_REFRACTIVITY>
121.81299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE

$$$$


name: 550
definition_checksum: 5ac7c1bfdb6093ab0aaffd54fcf8e816
format: sdf
definition:
550
  Mrv0541 02241213142D          

 32 35  0  0  0  0            999 V2000
   -4.1127   -0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0603    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1418   -0.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0699   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  6  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07147

> <SMILES>
[H][C@@]1(C[C@]1(CC1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1)C(=O)OC)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

> <INCHI_KEY>
InChIKey=HJWMYFBKJRVWJY-YKSBVNFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95254811325413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.168521888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.105178352333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
420.4578

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.168144233348478

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861028805784915

> <JCHEM_PKA_STRONGEST_BASIC>
5.016879937590146

> <JCHEM_POLAR_SURFACE_AREA>
97.75

> <JCHEM_REFRACTIVITY>
113.42430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-({4-[(2-methylquinolin-4-yl)methoxy]phenyl}methyl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate

$$$$


name: 552
definition_checksum: 368e0a460b36400181cf710d4d52ebca
format: sdf
definition:
552
  Mrv0541 02241213142D          

 28 31  0  0  0  0            999 V2000
   -0.1226   -2.3266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8766    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.3859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  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 28  1  6  0  0  0
  6  7  1  1  0  0  0
  7 13  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 18  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07148

> <SMILES>
[H][C@]1(C=CC2=C(Cl)N=C(OCC3=CC=C(F)C=C3)C(=O)N12)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1

> <INCHI_KEY>
InChIKey=HPAFVLDARQIHPU-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21826504481283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
389.094247337

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-4H,6H-pyrrolo[1,2-a]pyrazin-4-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.3861511316666664

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
389.808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85486931740709

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301053966072114

> <JCHEM_POLAR_SURFACE_AREA>
62.209999999999994

> <JCHEM_REFRACTIVITY>
109.5404

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-6H-pyrrolo[1,2-a]pyrazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one

$$$$


name: 553
definition_checksum: bff85718b957960de877002499cb1c19
format: sdf
definition:
553
  Mrv0541 02241213142D          

 21 23  0  0  0  0            999 V2000
    1.1708   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1708    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2 11  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  2  0  0  0  0
 17 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07149

> <SMILES>
[H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=LCBAQTCTQXHTJG-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.42990736979369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
275.1182383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.11636635366666653

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
275.2816

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561120754914608

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.759636912261895

> <JCHEM_PKA_STRONGEST_BASIC>
4.159544396936321

> <JCHEM_POLAR_SURFACE_AREA>
96.69

> <JCHEM_REFRACTIVITY>
73.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

$$$$


name: 555
definition_checksum: e863072c1fc4cb586aacf4c6fa470d7e
format: sdf
definition:
555
  Mrv0541 02241213142D          

 20 22  0  0  0  0            999 V2000
   -0.9825   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -5.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07150

> <SMILES>
O\N=C\C1=C2C=CC=CC2=C(C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+

> <INCHI_KEY>
InChIKey=VYQQTWUZKPWPRL-WOJGMQOQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.81912756629878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
263.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.028364743666666

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
263.2906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.912147424989351

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59415632223981

> <JCHEM_PKA_STRONGEST_BASIC>
2.8975893576474245

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
80.03100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[(1E)-(hydroxyimino)methyl]naphthalen-1-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07150

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME

$$$$


name: 55E
definition_checksum: e4d7701bbf45e0abaa9b529e317f0e19
format: sdf
definition:
55E
  Mrv0541 02241213142D          

 21 23  0  0  0  0            999 V2000
   -0.3572   -2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 15  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12  5  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 16 21  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07151

> <SMILES>
CC1=CC(=CC=C1O)C1=NC(=O)N=C(C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9,20H,10H2,1H3

> <INCHI_KEY>
InChIKey=AZXKZZMGLACNIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.110222024796244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methylphenyl)-6-phenyl-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1822926843333343

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
278.3053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.772291756271418

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.999985033221707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1196006118719164

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
80.70090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-3-methylphenyl)-6-phenyl-5H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one

$$$$


name: 55F
definition_checksum: 85adbb59e622eafb20e5a6924bee9bac
format: sdf
definition:
55F
  Mrv0541 02241213142D          

 27 30  0  0  0  0            999 V2000
   -3.4085    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -1.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    2.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -3.1235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872    2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 22 25  1  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07152

> <SMILES>
CC(=O)NC1=NC(=C(N1)C1=CC=C2N=CC=NC2=C1)C1=NC(C)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)

> <INCHI_KEY>
InChIKey=TYPILNNEZPSNTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.085830412740584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
362.129137337

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15FN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.1451208966666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
362.3604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.30841669532294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.483382264659431

> <JCHEM_PKA_STRONGEST_BASIC>
1.6738922996190246

> <JCHEM_POLAR_SURFACE_AREA>
96.44999999999999

> <JCHEM_REFRACTIVITY>
96.79839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-(quinoxalin-6-yl)-1H-imidazol-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-1H-imidazol-2-yl]acetamide

$$$$


name: 55V
definition_checksum: fd3899467d5ab1f453573912364cb02c
format: sdf
definition:
55V
  Mrv0541 02241213142D          

 26 27  0  0  0  0            999 V2000
    0.6593    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    2.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    1.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027    0.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420   -2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1986   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -2.3365    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  5  1  0  0  0  0
  4  3  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  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
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 19  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
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07153

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(C)(C)C#CC1=C(C)N=C(N)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)

> <INCHI_KEY>
InChIKey=FJNFXXGWYVMQNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.016414613823905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
356.184840654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4761877099999996

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
356.4189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.607874932836552

> <JCHEM_PKA_STRONGEST_BASIC>
7.286374049922986

> <JCHEM_POLAR_SURFACE_AREA>
105.50999999999999

> <JCHEM_REFRACTIVITY>
100.7565

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

$$$$


name: 565
definition_checksum: 084671c724dfc0fd75cac1d9b312f96f
format: sdf
definition:
565
  Mrv0541 02241213142D          

 26 27  0  0  0  0            999 V2000
   -1.5897    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.8359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9827    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    0.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9703   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.3126    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  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  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
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  6  0  0  0
 10 11  1  0  0  0  0
 10 25  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07154

> <SMILES>
[H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1

> <INCHI_KEY>
InChIKey=SWKGZJAAGSVROJ-MWLCHTKSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936379496494087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
343.150761514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20F3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.5828696966666671

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
343.3441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.921298930459916

> <JCHEM_PKA_STRONGEST_BASIC>
8.784869534038288

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
82.19919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE

$$$$


name: 566
definition_checksum: 0c528dbe9d67bbfccc5cc1abdfa3cadc
format: sdf
definition:
566
  Mrv0541 02241213142D          

 22 24  0  0  0  0            999 V2000
    2.8545   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0047    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -0.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    0.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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 11  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  6  0  0  0
  9 22  1  1  0  0  0
 10 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  2  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  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07155

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=BVUSHGJZBZMDML-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.433047779256697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.25629117

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
286.3688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.957601230098874

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5882293796764994

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
82.532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE

$$$$


name: 575
definition_checksum: 977500b2b1dc9c8f057bf9710fa124c7
format: sdf
definition:
575
  Mrv0541 02241213142D          

 27 30  0  0  0  0            999 V2000
    1.4833    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    2.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993    2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388    3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -4.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07156

> <SMILES>
BrC1=CC=C2C(=O)NC(=O)\C(=C/NC3=CC=C(CN4CCCC4)C=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-

> <INCHI_KEY>
InChIKey=JFEKAVPMVOLVTH-UNOMPAQXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.800192920785726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.073889546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20BrN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
1.9399344417815771

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
426.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.84869427865278

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.319080211104982

> <JCHEM_PKA_STRONGEST_BASIC>
9.501647935926623

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
111.41879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)-2H-isoquinoline-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione

$$$$


name: 578
definition_checksum: 9c5c3a3b70295ed511cd5dc62a760574
format: sdf
definition:
578
  Mrv0541 02241213142D          

 33 34  0  0  0  0            999 V2000
   -4.5931    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    0.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -0.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    0.2537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2530    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2162    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1125   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8493    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    0.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    0.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  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 16  1  0  0  0  0
 12 32  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  6  0  0  0
 16 18  1  1  0  0  0
 20 19  1  6  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07157

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=RTFGEFWZCFCODU-RBUKOAKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13815467598532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
450.15558774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N2O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-2-({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl}oxy)acetic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
1.6125871700435848

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
450.422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.501578342811992

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9986758520899834

> <JCHEM_PKA_STRONGEST_BASIC>
9.46075608387206

> <JCHEM_POLAR_SURFACE_AREA>
148.18

> <JCHEM_REFRACTIVITY>
113.20779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[3-(aminomethyl)phenyl]({[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl(hydroxy)phosphoryl]oxy})acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07157

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE

$$$$


name: 582
definition_checksum: 83709ad2b95e54be8d5bbae21cf83467
format: sdf
definition:
582
  Mrv0541 02241213142D          

 17 19  0  0  0  0            999 V2000
    1.8795   -0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -1.0736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07158

> <SMILES>
CCN1C(=O)C2=C(NN=C2C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)

> <INCHI_KEY>
InChIKey=ASEHARDUZDZEKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.350024715046047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
227.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-methyl-1H,4H,5H-pyrazolo[4,3-c]quinolin-4-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.3155394756666672

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
227.2618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.487556863299783

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3476363867212401

> <JCHEM_POLAR_SURFACE_AREA>
48.99

> <JCHEM_REFRACTIVITY>
66.69059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3-methyl-1H-pyrazolo[4,3-c]quinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE

$$$$


name: 585
definition_checksum: 6a41530e9b83680c95e8b24602a1a417
format: sdf
definition:
585
  Mrv0541 02241213142D          

 34 37  0  0  0  0            999 V2000
   -2.2676   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676   -3.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.7577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    3.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    3.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    4.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  2  0  0  0  0
  6 14  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 11 22  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 24  2  0  0  0  0
 14 26  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 24 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07159

> <SMILES>
COC1=CC(NC2=NC=C(F)C(NC3=CC=C4OC(C)(C)C(=O)NC4=N3)=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

> <INCHI_KEY>
InChIKey=NHHQJBCNYHBUSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7293078992861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
470.171396081

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23FN6O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.626659583666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
470.4536

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.266990526837024

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.570689815994308

> <JCHEM_PKA_STRONGEST_BASIC>
3.5565140975316125

> <JCHEM_POLAR_SURFACE_AREA>
128.75

> <JCHEM_REFRACTIVITY>
122.00460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

$$$$


name: 59A
definition_checksum: 69177d5ef33892fe24507e236ad2d06d
format: sdf
definition:
59A
  Mrv0541 02241213142D          

 23 23  0  0  0  0            999 V2000
   -2.0283    1.0166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6158    1.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4888    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.0166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3691    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412    1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    0.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.4327    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 15  1  1  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 21  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 23  1  6  0  0  0
 11 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07160

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=MZJYLQZZISBOTF-JBDRJPRFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.567914566530426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.121237345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.631150583333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
273.2824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.736332121479823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5548047469854676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.343590406207993

> <JCHEM_POLAR_SURFACE_AREA>
105.23

> <JCHEM_REFRACTIVITY>
63.11500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE

$$$$


name: 5B2
definition_checksum: a5844ca739985501f65d49f2913f9ffc
format: sdf
definition:
5B2
  Mrv0541 02241213142D          

 16 18  0  0  0  0            999 V2000
   -1.4074   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920    0.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -1.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  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
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07161

> <SMILES>
NC1=NNC2=CC=C(C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)

> <INCHI_KEY>
InChIKey=ZCUSNQPYUNLATP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.880732433234137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.095297367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-1H-indazol-3-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7090646263333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
209.2465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.284121030381552

> <JCHEM_PKA_STRONGEST_BASIC>
2.9335519057166293

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
66.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-1H-indazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-phenyl-1H-indazol-3-amine

$$$$


name: 5B3
definition_checksum: f648598c9a756cc8eef2165281d2b158
format: sdf
definition:
5B3
  Mrv0541 02241213142D          

 24 26  0  0  0  0            999 V2000
    1.9049    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7780    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    1.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5790    2.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  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 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07162

> <SMILES>
CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC2=C(NN=C2N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)

> <INCHI_KEY>
InChIKey=KFJCXIOVAGJCKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60338322360822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.130696594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.592731109333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
344.431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.256685364661699

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161813921444876

> <JCHEM_PKA_STRONGEST_BASIC>
2.933184995380872

> <JCHEM_POLAR_SURFACE_AREA>
100.87

> <JCHEM_REFRACTIVITY>
97.08340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

$$$$


name: 5BN
definition_checksum: 930ec5ec2f5d4b5d46d9bdc56f1cf89e
format: sdf
definition:
5BN
  Mrv0541 02241213142D          

 23 26  0  0  0  0            999 V2000
    1.5443   -2.9894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    1.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -1.3394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  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
 13 14  1  0  0  0  0
 13 23  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 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07163

> <SMILES>
NCCNC1=CC(C2=CC=CN2)=C2C(=O)NC3=CC=C(F)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)

> <INCHI_KEY>
InChIKey=CQCXWWWNUFQYJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.382596878001095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
310.122989327

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15FN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.2534359615959325

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
310.3256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.484457419974262

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.435418426254257

> <JCHEM_PKA_STRONGEST_BASIC>
9.543594010891974

> <JCHEM_POLAR_SURFACE_AREA>
82.94

> <JCHEM_REFRACTIVITY>
90.11619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZO[CD]INDOL-2(1H)-ONE

$$$$


name: 5BP
definition_checksum: f539872dabecca7d3edfe722756b0bed
format: sdf
definition:
5BP
  Mrv0541 02241213142D          

 19 22  0  0  0  0            999 V2000
   -0.4636    2.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9375   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    2.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -0.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -1.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6 13  1  0  0  0  0
  6 10  1  0  0  0  0
  7  6  2  0  0  0  0
  8 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9  1  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  2  0  0  0  0
 11  5  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07164

> <SMILES>
C1CC1NC1=NC(=CC=N1)C1=C2C=CC=NN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)

> <INCHI_KEY>
InChIKey=CAGHIASAHLPQMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.072557122026513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.112344414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.4541768859999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
252.2746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09904647569834

> <JCHEM_PKA_STRONGEST_BASIC>
3.0575748301517938

> <JCHEM_POLAR_SURFACE_AREA>
68

> <JCHEM_REFRACTIVITY>
83.68599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-4-{pyrazolo[1,5-b]pyridazin-3-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

$$$$


name: 5CB
definition_checksum: 4081232916dfa3d50173c5403659d9d9
format: sdf
definition:
5CB
  Mrv0541 02241213142D          

 34 37  0  0  0  0            999 V2000
   -0.7960    0.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -1.9912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    0.9897    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -3.4836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.1613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5630    0.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0531    2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
  2  6  1  0  0  0  0
 17  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  6  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07165

> <SMILES>
[H][C@@]1(Cl)CN=C(NCCC2=NC=CC=C2)[C@]([H])(O)N1CC(=O)NCC1=CSC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1

> <INCHI_KEY>
InChIKey=SOBGXPPOYFFGTK-UGKGYDQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.74735929581561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
491.094951109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23Cl2N5O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-{[2-(pyridin-2-yl)ethyl]amino}-1,2,3,6-tetrahydropyrazin-1-yl]acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.726137930666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
492.421

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.704949784987527

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178258965169457

> <JCHEM_PKA_STRONGEST_BASIC>
6.171410395430654

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
125.73619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2S,6R)-6-chloro-2-hydroxy-3-{[2-(pyridin-2-yl)ethyl]amino}-5,6-dihydro-2H-pyrazin-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE

$$$$


name: 5CN
definition_checksum: aff8668a53123295da2050c37c81fe01
format: sdf
definition:
5CN
  Mrv0541 02241213152D          

 25 27  0  0  0  0            999 V2000
   -1.3570    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    4.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    3.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -2.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 22  1  0  0  0  0
 14 25  3  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  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>
DB07167

> <SMILES>
CC1CCN(CC1)C1=CC=C(CO)C=C1NC(=O)C1=CC=C(O1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)

> <INCHI_KEY>
InChIKey=NNPCFFIJVKYGHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94211564768042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.158291553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.379553896999999

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
339.3883

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.120801400662742

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005439677738323

> <JCHEM_PKA_STRONGEST_BASIC>
3.9857761610019313

> <JCHEM_POLAR_SURFACE_AREA>
89.5

> <JCHEM_REFRACTIVITY>
97.51659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

$$$$


name: 5CP
definition_checksum: a80f728386a5a28c9164545b36d65d19
format: sdf
definition:
5CP
  Mrv0541 02241213152D          

 27 30  0  0  0  0            999 V2000
   -0.0295    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -1.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    2.9506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -0.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -3.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 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
 15 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 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07168

> <SMILES>
CNC1=NC(NC2=CC=C(CC#N)C=C2)=NC(NC2=NNC(=C2)C2CC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

> <INCHI_KEY>
InChIKey=MFMSRHREFZCFSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14862190480038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
360.18109268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4877355356666673

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
360.4157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.044215606961558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.290850812169989

> <JCHEM_PKA_STRONGEST_BASIC>
4.474166068019614

> <JCHEM_POLAR_SURFACE_AREA>
114.34

> <JCHEM_REFRACTIVITY>
107.0924

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

$$$$


name: 5EE
definition_checksum: 4339d96eacae0a28971a5219c0464817
format: sdf
definition:
5EE
  Mrv0541 02241213152D          

 26 28  0  0  0  0            999 V2000
    0.8904   -1.3439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.6539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    4.3090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1759   -0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0897    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.1711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493   -1.2490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.8016    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    1.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
 19 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 21  1  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 21  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  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 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07169

> <SMILES>
[H][C@]1(CC2=CC=C(Cl)C(Cl)=C2)SC(=S)N(NS(=O)(=O)C2=CC=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1

> <INCHI_KEY>
InChIKey=GAOOBYJHWAKZKU-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.499536172587995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
451.89513037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10Cl2N2O3S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.011838766999999

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
453.407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.038336621563964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8726578588493323

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
105.13460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

$$$$


name: 5F1
definition_checksum: 4e51395529c10289a323fa0ac2e3fec4
format: sdf
definition:
5F1
  Mrv0541 02241213152D          

 21 23  0  0  0  0            999 V2000
   -1.2384    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    1.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9058    1.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    1.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    2.8858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1988   -0.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 19  1  1  0  0  0
  4  5  1  1  0  0  0
  4  7  1  0  0  0  0
  4 20  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07170

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CF)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2H2,(H2,12,13,14)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=QKUCDAPGYBWICH-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.621134951974426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.097502858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12FN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(fluoromethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.29923403466666676

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
253.233

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.54022386327642

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.970354645538489

> <JCHEM_PKA_STRONGEST_BASIC>
5.0011970505735865

> <JCHEM_POLAR_SURFACE_AREA>
99.08

> <JCHEM_REFRACTIVITY>
59.992799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(fluoromethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-FLUORO-2',5'-DIDEOXYADENOSINE

$$$$


name: 5HD
definition_checksum: a6c1fef69a8276e7b7b469cba803cb22
format: sdf
definition:
5HD
  Mrv0541 02241213152D          

 14 13  0  0  0  0            999 V2000
   -1.3303   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -0.5103    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 14  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
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07171

> <SMILES>
OCCCCC(CCO)CCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

> <INCHI_KEY>
InChIKey=VICIXNZSEUYGFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215995299624613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
204.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxyethyl)nonane-1,9-diol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.8863957989999995

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
204.3065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843936867816804

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936867816804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4768007576490612

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
58.1469

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxyethyl)nonane-1,9-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-hydroxyethyl)nonane-1,9-diol

$$$$


name: 5HE
definition_checksum: 890c25f764b2e6e6b09edddab7803b20
format: sdf
definition:
5HE
  Mrv0541 02241213152D          

 24 23  0  0  0  0            999 V2000
    0.0043   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.6940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7102   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -1.1100    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  6  0  0  0
 16 24  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07172

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1

> <INCHI_KEY>
InChIKey=FTAGQROYQYQRHF-CBVHGRPESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20304055320555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
4.994438087333332

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
318.4504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306513915215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727195

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545515302673174

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.5861

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid

$$$$


name: 5I5
definition_checksum: f1d9adbd2192162682278b609c20478b
format: sdf
definition:
5I5
  Mrv0541 02241213152D          

 23 25  0  0  0  0            999 V2000
    2.5613    2.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.9272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    3.2042    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    3.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.7798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6918    0.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0928    0.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5777   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -1.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3593   -1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14  9  1  6  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  6  0  0  0
 13 18  1  1  0  0  0
 13 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 16 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07173

> <SMILES>
[H][C@]1(C)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1

> <INCHI_KEY>
InChIKey=NTXUAWGNGBSCRS-TZQXKBMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.265614407697814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
376.003233722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13IN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.6973943833333335

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
376.1504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.041280957509695

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.484233523160565

> <JCHEM_PKA_STRONGEST_BASIC>
6.558494911211587

> <JCHEM_POLAR_SURFACE_AREA>
106.42000000000002

> <JCHEM_REFRACTIVITY>
77.19040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl}-5-methyloxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE

$$$$


name: 5IG
definition_checksum: 5b8977fc825d0e9e70388f3e74670981
format: sdf
definition:
5IG
  Mrv0541 02241213152D          

 28 30  0  0  0  0            999 V2000
   -1.8389    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    2.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    1.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    4.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -2.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    0.8606    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  9 28  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
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07174

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)

> <INCHI_KEY>
InChIKey=WPAPODFGOZXFLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.414566196669035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
385.211389755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8042070300000015

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
385.4601

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.246614422313254

> <JCHEM_PKA_STRONGEST_BASIC>
7.774494355508263

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
109.73630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE

$$$$


name: 5MS
definition_checksum: 20d4a9a2e117437c13dc61e14c536571
format: sdf
definition:
5MS
  Mrv0541 02241213152D          

 25 27  0  0  0  0            999 V2000
   -0.8719    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -2.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    1.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07175

> <SMILES>
CC1=CC=C(NC2=CC(=NC=N2)C2=CC=CC=C2)C=C1NS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)

> <INCHI_KEY>
InChIKey=CXQRKICWSCAUGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74669761352551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.11504653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.0037550206666674

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
354.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.07742971179354

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.209372675705342

> <JCHEM_PKA_STRONGEST_BASIC>
4.023575956745553

> <JCHEM_POLAR_SURFACE_AREA>
83.97999999999999

> <JCHEM_REFRACTIVITY>
98.01059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

$$$$


name: 5NS
definition_checksum: 5db451fd37c7141ca9ded5bfd2f08d6c
format: sdf
definition:
5NS
  Mrv0541 02241213152D          

 15 16  0  0  0  0            999 V2000
   -1.7288   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -2.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -1.4181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    1.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4 14  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7 13  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07176

> <SMILES>
NC1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

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

> <INCHI_KEY>
InChIKey=DQNAQOYOSRJXFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.341484824925132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
1.0918306594616727

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
223.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9353927040576382

> <JCHEM_PKA_STRONGEST_BASIC>
3.6171063413557425

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.831100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminonaphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-aminonaphthalene-1-sulfonic acid

$$$$


name: 5OP
definition_checksum: 8ad6d672daa5faa33007bc8da5ff972c
format: sdf
definition:
5OP
  Mrv0541 02241213152D          

 28 28  0  0  0  0            999 V2000
   -5.9248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228    2.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7359    3.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7162    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -2.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    1.0558    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  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 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  1  0  0  0
 15 28  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07177

> <SMILES>
[H][C@@]1(O)CC(=O)[C@@]([H])(C\C=C\CCCC(O)=O)[C@]1([H])\C=C\C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,19+/m0/s1

> <INCHI_KEY>
InChIKey=YRTJDWROBKPZNV-DYTRGIJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.690945625274146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
350.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1S,2S,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.636608624999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
350.4492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678218203398721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015207499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93524020776586

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
98.53769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1S,2S,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID

$$$$


name: 5PP
definition_checksum: 744ee2e77b798e505c6f91b188150520
format: sdf
definition:
5PP
  Mrv0541 02241213152D          

 19 20  0  0  0  0            999 V2000
    0.1320   -2.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5825    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8464   -0.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    0.4340    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07178

> <SMILES>
CCCCCC1=CC(O)=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3

> <INCHI_KEY>
InChIKey=OJLYTHOKCYLPMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.824865304410544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-pentyl-2-phenoxyphenol

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.461663726666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
256.3395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531247938553506

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3293321708763495

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.7249

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyl-2-phenoxyphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-PENTYL-2-PHENOXYPHENOL

$$$$


name: 5SC
definition_checksum: 6333559f079897bf190e75d13324f041
format: sdf
definition:
5SC
  Mrv0541 02241213152D          

 26 29  0  0  0  0            999 V2000
   -2.1329    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -0.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    1.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.9013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3483   -4.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.6757    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -4.3138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 11  1  0  0  0  0
 26 15  1  0  0  0  0
M  CHG  2  15   1  26  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07179

> <SMILES>
CC1=C(C=CC=C1)C1=NC2=C(Br)C=NN2C(NCC2=C[N+]([O-])=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3

> <INCHI_KEY>
InChIKey=DXUJQXZHHGJMFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49877209739809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
409.053822806

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16BrN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.7769352219999996

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
410.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9125091313953289

> <JCHEM_POLAR_SURFACE_AREA>
67.68

> <JCHEM_REFRACTIVITY>
116.79410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

$$$$


name: 5Z5
definition_checksum: d6f68ac26fda814898878f1bc5a42963
format: sdf
definition:
5Z5
  Mrv0541 02241213152D          

 23 25  0  0  0  0            999 V2000
   -2.5807    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    2.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -0.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.5548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  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
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07180

> <SMILES>
CNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=CC=C(Cl)C=C23)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-

> <INCHI_KEY>
InChIKey=FIRPCWHHIWFKCD-GHXNOFRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.957842659561955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.093104478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6564591220000002

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
329.781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.23755198213873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.264592815971664

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6007591983878396

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
93.33839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE

$$$$


name: 605
definition_checksum: c00638d1f1451fb0cf92e3aec9600c69
format: sdf
definition:
605
  Mrv0541 02241213152D          

 27 29  0  0  0  0            999 V2000
   -3.2854    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.9370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4275    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    1.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143    0.5245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    2.1745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -3.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -3.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    0.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  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 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  8 27  1  6  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07181

> <SMILES>
[H][C@@](N)(CC1=CC(F)=CC=C1F)C1=CC=C(C=C1)C1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

> <INCHI_KEY>
InChIKey=JYKFWUXBFJJDTP-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6710108827227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
352.138719618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18F2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.9551851733333327

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
352.3772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.640050194370144

> <JCHEM_PKA_STRONGEST_BASIC>
9.505244071890111

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
98.21659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide

$$$$


name: 606
definition_checksum: 1d744734a0c83225edd72f8dc5221cf1
format: sdf
definition:
606
  Mrv0541 02241213152D          

 28 29  0  0  0  0            999 V2000
   -3.8903    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.2244    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8805   -0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1253    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -1.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  6  0  0  0
 10 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  1  0  0  0
 14 28  1  1  0  0  0
 15 16  2  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
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07182

> <SMILES>
[H][C@@](C[P@](O)(=O)CCCC1=CC=CC=C1)(C(O)=O)C1=CC(NC(N)=N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=HFRHWTYCVGKGIE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82838271103663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
389.150442783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N3O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.8340226816727059

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
389.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.430873879648617

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8999628108575513

> <JCHEM_PKA_STRONGEST_BASIC>
10.281719866840001

> <JCHEM_POLAR_SURFACE_AREA>
136.5

> <JCHEM_REFRACTIVITY>
116.48880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID

$$$$


name: 608
definition_checksum: 730dace2f9170d5c19a87ce4b86d9992
format: sdf
definition:
608
  Mrv0541 02241213152D          

 30 33  0  0  0  0            999 V2000
    3.1429    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -4.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -5.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -2.5319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -3.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139   -0.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -1.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    3.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574    2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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 24  1  0  0  0  0
  7  9  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 21  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 19  1  0  0  0  0
 18 13  2  0  0  0  0
 20 19  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22  3  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07183

> <SMILES>
O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)C1=C(NCC2=CC=NC=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=CPVRYQAOUPSUDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.913471597688805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.571781725333334

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MASS>
396.4412

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.580457641429643

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48981908880594

> <JCHEM_PKA_STRONGEST_BASIC>
5.405378038449863

> <JCHEM_POLAR_SURFACE_AREA>
76.14

> <JCHEM_REFRACTIVITY>
118.6384

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide

$$$$


name: 612
definition_checksum: 5440004c8d5bebf551c89d894c5cc230
format: sdf
definition:
612
  Mrv0541 02241213152D          

 22 23  0  0  0  0            999 V2000
    0.6428   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 19  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07184

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1SC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)

> <INCHI_KEY>
InChIKey=JKXLRLDPSLZEDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.707434238937154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
326.166413398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.5436764383333323

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
326.454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.875311156444845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.994612664681694

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
98.14339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07184

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

$$$$


name: 617
definition_checksum: d38f8c0761a196c18e489065c51a06bb
format: sdf
definition:
617
  Mrv0541 02241213152D          

 21 22  0  0  0  0            999 V2000
   -1.9629    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -0.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    1.3371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  1  4  1  0  0  0  0
  2 12  2  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07185

> <SMILES>
OC(=O)C1=C(NC(=O)COC2=CC=C(Cl)C=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=LXSDGQYDSDIUPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97918130569306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
305.045485584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12ClNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chlorophenoxy)acetamido]benzoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.6394873406666655

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
305.713

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.512691376752233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5552539437765796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88484413994326

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
78.9441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-chlorophenoxy)acetamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID

$$$$


name: 626
definition_checksum: 03239137e648c84c969a8ca71621d5a5
format: sdf
definition:
626
  Mrv0541 02241213152D          

 32 36  0  0  0  0            999 V2000
   -0.0191    3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    3.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    4.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    3.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    2.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    4.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    3.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    4.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -0.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516   -2.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    2.5127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  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
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  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>
DB07186

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=NNC2=CN(C=C12)C(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)

> <INCHI_KEY>
InChIKey=TYYNSDQVFIOSFH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88056867287405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
448.168144732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.0847278763333326

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
448.541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.319817327849822

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.41253824052192

> <JCHEM_PKA_STRONGEST_BASIC>
7.736772177289914

> <JCHEM_POLAR_SURFACE_AREA>
86.25999999999999

> <JCHEM_REFRACTIVITY>
128.03969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

$$$$


name: 62P
definition_checksum: 25c147dcfe3c8620cf99980bbdf71504
format: sdf
definition:
62P
  Mrv0541 02241213152D          

 21 23  0  0  0  0            999 V2000
   -1.9445    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    0.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309   -0.5917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -0.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -0.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070    0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07187

> <SMILES>
CC1=C(OC2=CC=C(Cl)C=C12)S(=O)(=O)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

> <INCHI_KEY>
InChIKey=FXFPQPNUMWQRAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0452536294538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
323.997155183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-chloro-3-methyl-1-benzofuran-2-sulfonyl)-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.2299239683333334

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
324.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501600950581913

> <JCHEM_PKA_STRONGEST_BASIC>
-4.691880424641243

> <JCHEM_POLAR_SURFACE_AREA>
88.74000000000001

> <JCHEM_REFRACTIVITY>
76.6648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(5-chloro-3-methyl-1-benzofuran-2-sulfonyl)-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE

$$$$


name: 641
definition_checksum: 36632e5f6be35a03306f55588c441b15
format: sdf
definition:
641
  Mrv0541 02241213152D          

 24 26  0  0  0  0            999 V2000
    3.8924    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222    2.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2771    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    1.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    3.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    4.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    5.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    5.8620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879    4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163    3.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    3.1440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    3.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  1  0  0  0
  9 24  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 16 22  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07188

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=YUFADRZDHJKVOT-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83916352397769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
354.090183308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.464380522666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
355.259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.364553118361943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5882350854534745

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.1416

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$


name: 642
definition_checksum: 471447c2d6c882dda6aae5e587295136
format: sdf
definition:
642
  Mrv0541 02241213152D          

 37 42  0  0  0  0            999 V2000
    1.5540   -4.4006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8003   -4.0650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8865   -4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -4.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -3.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -3.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -2.7955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0552   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    2.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -3.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  1  0  0  0
  1 36  1  6  0  0  0
  2  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  7  2  0  0  0  0
 10 12  1  6  0  0  0
 10 37  1  1  0  0  0
 11 10  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 29  1  0  0  0  0
 25 24  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
 29 28  2  0  0  0  0
 30 22  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07189

> <SMILES>
[H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

> <INCHI_KEY>
InChIKey=BFZXMIUWGSTUAL-ZSOKXDGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57600748697343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
464.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.301587261344199

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MASS>
464.5119

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.898501011336972

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088758137521174

> <JCHEM_PKA_STRONGEST_BASIC>
3.4569706592400253

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
129.8152

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

$$$$


name: 64U
definition_checksum: ae3dca3a07434d3dd625d4a88bc1793d
format: sdf
definition:
64U
  Mrv0541 02241213152D          

 29 31  0  0  0  0            999 V2000
    2.4567   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -0.7558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0590   -0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -0.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    0.0263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3931    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    1.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -2.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    2.0888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -1.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    0.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 28  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07190

> <SMILES>
[H][C@@](N)(CC1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=JGFCNVHEEMBVJG-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64226141043628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
391.202654926

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30ClN3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.0267767599999997

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
391.935

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.718553259447582

> <JCHEM_PKA_STRONGEST_BASIC>
8.123873977598585

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
107.29449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

$$$$


name: 65B
definition_checksum: 4e04f24f93b9269da5c8bbc6f5a06a79
format: sdf
definition:
65B
  Mrv0541 02241213162D          

 28 30  0  0  0  0            999 V2000
    2.0516   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    1.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    2.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    2.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -4.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    1.6979    0.0000 Br  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  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  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 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  3  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07191

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

> <INCHI_KEY>
InChIKey=PYGWGZALEOIKDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.087414950556365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
434.049071779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15BrN6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.536511323000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
435.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.913076948701008

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.491133537019522

> <JCHEM_PKA_STRONGEST_BASIC>
4.130757248507506

> <JCHEM_POLAR_SURFACE_AREA>
120.63999999999999

> <JCHEM_REFRACTIVITY>
111.87110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etravirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE

$$$$


name: 665
definition_checksum: 94eee2a06ed39ab90a710c648be86432
format: sdf
definition:
665
  Mrv0541 02241213162D          

 23 25  0  0  0  0            999 V2000
    1.9817   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8681    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287   -1.1395    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  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 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 23  1  1  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 22  1  0  0  0  0
 16 18  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>
DB07192

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=MVPIURCUINFSAB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.02547086171029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.078640573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21BrN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.0250437953333336

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
365.265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694701439544765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5882318257984681

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
90.15480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

$$$$


name: 677
definition_checksum: 07557f1d8aaea5c13a8cba8a24e256e0
format: sdf
definition:
677
  Mrv0541 02241213162D          

 29 32  0  0  0  0            999 V2000
    4.5547   -0.9634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.9489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7747   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6239    1.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -1.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  9  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 28  1  6  0  0  0
 12 10  1  0  0  0  0
 12 29  1  1  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  2  0  0  0  0
 18 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 23  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 27  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07193

> <SMILES>
[H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

> <INCHI_KEY>
InChIKey=HJJAYSSCWGUPKO-ABAIWWIYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.979079622889216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.091532076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8632221709999994

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
395.399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.673943966648654

> <JCHEM_PKA_STRONGEST_BASIC>
8.864260334911323

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
94.04059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

$$$$


name: 685
definition_checksum: 2daee15074cac05c92eadb2ca588b2f4
format: sdf
definition:
685
  Mrv0541 02241213162D          

 29 31  0  0  0  0            999 V2000
   -3.0219   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -1.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7364   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -1.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531   -0.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    0.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    3.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 29  1  6  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 28  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 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07194

> <SMILES>
[H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=PEGXADGTBNRSGV-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.451832265778705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
397.157245695

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.3293023490000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
397.494

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.928248586226882

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.124996187549776

> <JCHEM_PKA_STRONGEST_BASIC>
0.8571207621430996

> <JCHEM_POLAR_SURFACE_AREA>
100.03

> <JCHEM_REFRACTIVITY>
120.23669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide

$$$$


name: 689
definition_checksum: d42812c7ae62468f4393b1e25c07c5a8
format: sdf
definition:
689
  Mrv0541 02241213162D          

 25 27  0  0  0  0            999 V2000
    1.1084    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    0.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1607    0.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5933   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0998    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -0.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4811    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900   -1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -0.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5716   -0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    1.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296    0.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.5385    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  9  1  0  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  6  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  2  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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07195

> <SMILES>
[H][C@]1(C)C=C(C)[C@]2([H])[C@]([H])(C)[C@@]1(CO)CO[C@]2([H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1

> <INCHI_KEY>
InChIKey=DTZWKYVREFMAJA-QXWBOSQLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.233034751126816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.7190863483333336

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.012657773848602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47196282142299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7932640366969945

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
83.82880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$


name: 692
definition_checksum: 0577e2a234a981bbed98cc26419185e1
format: sdf
definition:
692
  Mrv0541 02241213162D          

 14 15  0  0  0  0            999 V2000
    2.0869    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -1.0571    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  9  1  0  0  0  0
  5  4  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
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07196

> <SMILES>
CNCC1=CC=CC=C1C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3

> <INCHI_KEY>
InChIKey=MRKJJEJYTBOUTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77966678884789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
203.076870111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[2-(thiophen-2-yl)phenyl]methyl})amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.955968047333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
203.303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.922174233969674

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
61.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl({[2-(thiophen-2-yl)phenyl]methyl})amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-methyl-1-(2-thiophen-2-ylphenyl)methanamine

$$$$


name: 694
definition_checksum: c837025bdfbc3d9e7ce4f8364a51316f
format: sdf
definition:
694
  Mrv0541 02241213162D          

 21 22  0  0  0  0            999 V2000
   -0.9527    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056    0.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356   -1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -2.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.3378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    3.8678    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 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07197

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

> <INCHI_KEY>
InChIKey=QZWUMLLRAVGBHC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.154357913021528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
371.930321357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9BrO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.973140892

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
373.176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.113867553388804

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9789666157901498

> <JCHEM_PKA_STRONGEST_BASIC>
-5.042210209902018

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
77.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: 697
definition_checksum: ed4582bca07572efc9af3e6207ebb7ca
format: sdf
definition:
697
  Mrv0541 02241213162D          

 19 21  0  0  0  0            999 V2000
   -2.8062    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    2.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  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
 11 16  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
 16 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07198

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H

> <INCHI_KEY>
InChIKey=GGEKOZPXKBYLNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.098928211472373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
251.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.948561247333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
251.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.905001866841875

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902592462114105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6205422055658816

> <JCHEM_POLAR_SURFACE_AREA>
77.39000000000001

> <JCHEM_REFRACTIVITY>
69.5962

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE

$$$$


name: 698
definition_checksum: 5e2cbf60a414d5e0c0a995300acb5b23
format: sdf
definition:
698
  Mrv0541 02241213162D          

 34 36  0  0  0  0            999 V2000
   -0.2788    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    1.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6607    0.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4453    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.6029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    0.0483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6670   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672    0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9931   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.4096    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
  4  2  1  1  0  0  0
  4 33  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 34  1  6  0  0  0
  5  6  1  1  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 17  1  1  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07199

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

> <INCHI_KEY>
InChIKey=SWYJAQWTBADJTB-RHGYRFJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.676362306814326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
458.18754277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.483111378419643

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
458.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.395983454996638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6122177076571056

> <JCHEM_PKA_STRONGEST_BASIC>
2.069553024885046

> <JCHEM_POLAR_SURFACE_AREA>
107.79999999999998

> <JCHEM_REFRACTIVITY>
120.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-1-[(4-tert-butylphenyl)carbonyl]-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID

$$$$


name: 699
definition_checksum: 32a8bc91d5fc69c2332ee38df9557b35
format: sdf
definition:
699
  Mrv0541 02241213162D          

 34 36  0  0  0  0            999 V2000
    0.0316    4.1043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    3.4689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    3.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.1855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656   -0.9701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0587   -1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.1855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7302    0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    0.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2781    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    1.6094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585   -0.5984    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  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  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
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  6  0  0  0
 14 18  1  1  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 27  1  0  0  0  0
 23 34  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  6  0  0  0
 27 33  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07200

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(F)(F)F)[C@@]1([H])C1=CC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21-/m0/s1

> <INCHI_KEY>
InChIKey=ZNCZVHCYBGHCHA-XPIZARPCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77069617576561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
469.117078124

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22F3NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
5.007473362000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
469.474

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.757943374980239

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.099127376540978

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5966835252499373

> <JCHEM_POLAR_SURFACE_AREA>
94.91

> <JCHEM_REFRACTIVITY>
109.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-(2-methylpropyl)-5-(thiophen-2-yl)-1-{[4-(trifluoromethyl)phenyl]carbonyl}pyrrolidine-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID

$$$$


name: 6BD
definition_checksum: 63097dffd3b7384e2934f6c919fdc682
format: sdf
definition:
6BD
  Mrv0541 02241213162D          

 22 24  0  0  0  0            999 V2000
   -1.3223   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -0.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.3317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2893    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037   -1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -0.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  1  0  0  0
 17 18  1  1  0  0  0
 19 21  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07201

> <SMILES>
[H][C@](C)(CON=C1C2=C(C=CC=C2)C2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ZHFDVDMCVXUGGF-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33333070081678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
281.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.4155764127247443

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
281.3059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254552102195385

> <JCHEM_PKA_STRONGEST_BASIC>
3.3923192277098986

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
79.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(9E)-fluoren-9-ylideneamino]oxy}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid

$$$$


name: 6C3
definition_checksum: 65e5f942e9994489b4666e7dfced0df8
format: sdf
definition:
6C3
  Mrv0541 02241213162D          

 24 27  0  0  0  0            999 V2000
   -1.9886   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -3.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -4.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -4.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -4.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -3.0025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -4.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  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
 13 21  2  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07202

> <SMILES>
CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)

> <INCHI_KEY>
InChIKey=QINNOQKHPLWGBK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33956131959691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
336.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.7183900833333325

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
336.772

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772179578052597

> <JCHEM_PKA_STRONGEST_BASIC>
0.5463286084248926

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
103.99980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE

$$$$


name: 6CP
definition_checksum: b6130cfb74d8408c82ea9dc9f5d3d5ed
format: sdf
definition:
6CP
  Mrv0541 02241213162D          

 25 28  0  0  0  0            999 V2000
    0.1175    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -2.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    1.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    4.3596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07203

> <SMILES>
ClC1=CC=CC(NC2=NC(OCC3CCCCC3)=C3NC=NC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=OUEGMEMDEAOAEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02735760010262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
357.135637994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.934824199666667

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
357.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.105149875890405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877386082139774

> <JCHEM_PKA_STRONGEST_BASIC>
2.001303098327977

> <JCHEM_POLAR_SURFACE_AREA>
75.72

> <JCHEM_REFRACTIVITY>
98.96430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE

$$$$


name: 6EA
definition_checksum: f02c68d1b0b040ad9469c9265afc62a7
format: sdf
definition:
6EA
  Mrv0541 02241213162D          

 31 35  0  0  0  0            999 V2000
   -5.3215    2.1346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625    2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    2.2331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    2.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.6353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2851   -1.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -2.9263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -3.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.5139    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
  4  7  1  0  0  0  0
  5  6  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  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  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 21  1  0  0  0  0
 19 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  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
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07204

> <SMILES>
[H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1

> <INCHI_KEY>
InChIKey=DQIXTEDFNFZMCM-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4096996556298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(pyridin-4-yl)-1,7-naphthyridine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9456396160000002

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
395.4564

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.107720192516588

> <JCHEM_PKA_STRONGEST_BASIC>
9.235373596445426

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
114.967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(pyridin-4-yl)-1,7-naphthyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE

$$$$


name: 6IA
definition_checksum: 8b7186f4ab2c1d2750a5b7ec14ef0696
format: sdf
definition:
6IA
  Mrv0541 02241213162D          

 32 34  0  0  0  0            999 V2000
   -6.3926    0.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    0.5217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -0.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034    1.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7497    0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8446   -1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0596   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3296    0.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    1.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902   -1.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  6  0  0  0
  8 13  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  1  0  0  0
 13 14  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07205

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=GZJXCRHEMLAMRA-SDBHATRESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.347595868175915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
417.141334659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H24N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.8298822128473198

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
417.3541

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.275849320385521

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2263697263024342

> <JCHEM_PKA_STRONGEST_BASIC>
4.85311022220037

> <JCHEM_POLAR_SURFACE_AREA>
172.08000000000004

> <JCHEM_REFRACTIVITY>
97.98409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]purin-9-yl}oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

$$$$


name: 6IP
definition_checksum: 884ca17244c5ebff1f8cbc3f7fb7f2e9
format: sdf
definition:
6IP
  Mrv0541 02241213162D          

 18 20  0  0  0  0            999 V2000
    1.1968   -3.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -2.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  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 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07206

> <SMILES>
NC1=NC(CCC2=CC=C3C=CNC3=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)

> <INCHI_KEY>
InChIKey=OSHSZKRWKLQZBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.089531181142185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
237.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.0301456116666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
237.2997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.578600332579843

> <JCHEM_PKA_STRONGEST_BASIC>
7.375729153080559

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
73.91590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE

$$$$


name: 6NH
definition_checksum: 334d753eff34a063879c7d769b0c177b
format: sdf
definition:
6NH
  Mrv0541 02241213162D          

 24 27  0  0  0  0            999 V2000
    2.8941    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    2.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -1.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -0.2059    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
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07207

> <SMILES>
NC(=N)C1=CC=C2NC(=NC2=C1)C1=NNC(=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=CKSIVONWCYACAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56356058087016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
318.1229091

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3778209323475132

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
318.3327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.780879601216387

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.850313380052484

> <JCHEM_PKA_STRONGEST_BASIC>
11.003078816448683

> <JCHEM_POLAR_SURFACE_AREA>
127.46

> <JCHEM_REFRACTIVITY>
112.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

$$$$


name: 6OB
definition_checksum: 645be23949db703d6d1ef128a5f1af6f
format: sdf
definition:
6OB
  Mrv0541 02241213162D          

 23 22  0  0  0  0            999 V2000
   -0.3713   -0.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3726   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -0.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
  1 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07208

> <SMILES>
[H][C@](O)(C\C=C/CCCCC)\C=C\CC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1

> <INCHI_KEY>
InChIKey=OJFOOCZBVPQYRS-PSDPTOBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.43665175742525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.011848002

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
310.4284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.15087271969756

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.488321481218513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6221553907449708

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.67569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid

$$$$


name: 6OC
definition_checksum: d0864b799015b5b420befc7ec6909068
format: sdf
definition:
6OC
  Mrv0541 02241213162D          

 23 22  0  0  0  0            999 V2000
   -1.0981    3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3836   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.7063    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  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  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  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
 11 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07209

> <SMILES>
[H][C@@](O)(CC(=O)CCCCC(O)=O)\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1

> <INCHI_KEY>
InChIKey=MLHUENSFQCPBQH-ZBKJIUGYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.766119355783765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.167755462000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
310.4284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.724734964953644

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.388636357654223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.918856616119089

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.5217

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

$$$$


name: 6SC
definition_checksum: 17c89ff3a927cd76429ca921e954c806
format: sdf
definition:
6SC
  Mrv0541 02241213162D          

 24 27  0  0  0  0            999 V2000
   -2.2592    1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592   -0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    1.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -1.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -1.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -4.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.8216    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10  9  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07210

> <SMILES>
BrC1=C2N=C(C=C(NCC3=CC=NC=C3)N2N=C1)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=JECHSYMSTXETFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59946804046996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.04325812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5236707603333333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
380.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.021005660797487

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.06340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

$$$$


name: 701
definition_checksum: 0440bba4ef77b1323cebaf6e516c7080
format: sdf
definition:
701
  Mrv0541 02241213162D          

 31 33  0  0  0  0            999 V2000
    1.3071    3.4319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -1.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -2.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -3.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -4.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -5.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -6.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -5.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.1220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.0762    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 28  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 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  2  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
  8 29  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  6  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 31  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07211

> <SMILES>
C\C(=C/S(=O)(=O)N[C@@]1([H])CCN([C@](C)([H])C(=O)N2CCOCC2)C1=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=YMJHMJLNQLVUAV-GHYUOPHCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.393840410950546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
461.08458998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.6936705413333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
461.983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.875892672535528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047854694163151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1447925490271627

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
109.63619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE

$$$$


name: 709
definition_checksum: 3b0ddbee1584631fa82aa952da853656
format: sdf
definition:
709
  Mrv0541 02241213162D          

 24 26  0  0  0  0            999 V2000
    0.0923   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    0.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    2.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  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
  4 11  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 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07212

> <SMILES>
CC1=C(O)C=CC=C1C(=O)NC1=C2C=C(C=CC2=CC=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)

> <INCHI_KEY>
InChIKey=NNGZRCYXFBHMRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.39830494285151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
319.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.761257082359666

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
319.3572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.892334828320571

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.22614916994674

> <JCHEM_PKA_STRONGEST_BASIC>
11.117965552165856

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
106.73629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE

$$$$


