# compounds

definition_checksum: 02074d23036690eb4df4492ab1283b3e
format: sdf
definition:
  Mrv0541 04191212132D          

 30 32  0  0  0  0            999 V2000
    4.3618   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -6.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -4.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9338   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   -4.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0759   -4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061   -3.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5067   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -3.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -5.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -6.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472   -5.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -7.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449   -8.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2166   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
  4  5  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 10 12  2  0  0  0  0
 23 25  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00522

> <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

> <INCHI_KEY>
InChIKey=SPPTWHFVYKCNNK-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16284740225868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
404.13722176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.5389555783333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
404.4153

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503912519104427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157471380782726

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3006283420418332

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
112.745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PFT

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00522

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bentiromide

> <SYNONYMS>
Bentiromide; Bentiromido; Bentiromidum; BTPABA; PFT

> <BRANDS>
PFD

$$$$


name: 532
definition_checksum: 3205fc33662e0fd473dca0337d07c9dc
format: sdf
definition:
532
  Mrv0541 02231214452D          

 16 17  0  0  1  0            999 V2000
    2.0082    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00532

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)

> <INCHI_KEY>
InChIKey=GMHKMTDVRCWUDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.666201425874362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6651732839999998

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
218.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.179447259247729

> <JCHEM_PKA_STRONGEST_BASIC>
-8.139137354400296

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
59.53800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mephenytoin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00532

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Mephenytoin

> <BRANDS>
Mesantoin

$$$$


name: 533
definition_checksum: e8fe0d32ed7a9ee59c2362130f7c0be7
format: sdf
definition:
533
  Mrv0541 02231214452D          

 22 24  0  0  0  0            999 V2000
    4.6713   -2.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00533

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

> <INCHI_KEY>
InChIKey=RZJQGNCSTQAWON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.740003193897877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
314.061279626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.560910504

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
314.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.70337896181357

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.839776870549493

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993318649694412

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
84.08010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rofecoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00533

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Rofecoxib

$$$$


name: 580
definition_checksum: ada7b61c65b251734a1492e97b7c7f42
format: sdf
definition:
580
  Mrv0541 02231214472D          

 22 24  0  0  0  0            999 V2000
    3.1021   -1.7444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    2.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00580

> <SMILES>
CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

> <INCHI_KEY>
InChIKey=LNPDTQAFDNKSHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76425043343251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8236843580000004

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
314.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.057539239950927

> <JCHEM_PKA_STRONGEST_BASIC>
0.41767462897919727

> <JCHEM_POLAR_SURFACE_AREA>
86.19

> <JCHEM_REFRACTIVITY>
84.70800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valdecoxib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00580

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Valdecoxib

$$$$


name: 767
definition_checksum: 879643da51c79dba56ef092fef5f26a7
format: sdf
definition:
767
  Mrv0541 02231214592D          

 29 31  0  0  1  0            999 V2000
    2.3660    0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029    2.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    1.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    1.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -1.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792    1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 29  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00767

> <SMILES>
CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

> <INCHI_KEY>
InChIKey=JSZILQVIPPROJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27184728373448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
404.231122144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.419519497333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
404.4999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.607785395751204

> <JCHEM_PKA_STRONGEST_BASIC>
7.503061934457392

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
110.471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzquinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00767

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Benzquinamide

> <SYNONYMS>
BZQ

> <BRANDS>
Benzchinamide; Emete-con; Emeticon; Promecon; Quantril

$$$$


name: 848
definition_checksum: c074eefbdd8b44ef23ca6a0fbc648163
format: sdf
definition:
848
  Mrv0541 02231215032D          

 14 16  0  0  1  0            999 V2000
    6.1753   -0.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1753    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00848

> <SMILES>
C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1

> <INCHI_KEY>
InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.352427742945707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
204.072119084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-6-phenyl-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.3582269016666664

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
204.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.975299007898724

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
60.078400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levamisole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00848

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Levamisole

> <SYNONYMS>
Levamisol; Levamisolum

> <BRANDS>
Ergamisol; Ketrax

> <SALTS>
Levamisole hydrochloride

$$$$


name: 901
definition_checksum: c55e82920398afd014284828c17e59ac
format: sdf
definition:
901
  Mrv0541 02231215052D          

 34 36  0  0  1  0            999 V2000
    8.7949   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00901

> <SMILES>
CC1=CC=C(C=C1)C(=O)OC1=C(OC(=O)C2=CC=C(C)C=C2)C=C(C=C1)C(O)CNC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3

> <INCHI_KEY>
InChIKey=FZGVEKPRDOIXJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90765366205686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
461.220223107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H31NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[(4-methylphenyl)carbonyloxy]phenyl 4-methylbenzoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
6.304932955333332

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MASS>
461.5494

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.996353628469908

> <JCHEM_PKA_STRONGEST_BASIC>
9.58701074563407

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
132.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-[(4-methylphenyl)carbonyloxy]phenyl 4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00901

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bitolterol

> <SYNONYMS>
Bitolterolum

$$$$


name: 926
definition_checksum: a269391aa58ca4b0d1f79080302a6a13
format: sdf
definition:
926
  Mrv0541 02231215062D          

 26 26  0  0  0  0            999 V2000
    3.0791   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 11 14  2  3  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  3  0  0  0
 18 19  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  3  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00926

> <SMILES>
CCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)C(C)=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+

> <INCHI_KEY>
InChIKey=HQMNCQVAMBCHCO-DJRRULDNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.977397010032746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
354.219494826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.323084069666667

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
354.4825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815754728353506

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
113.6842

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00926

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Etretinate

> <BRANDS>
Tigason

$$$$


definition_checksum: 2bf1eaa17c712677e0a56e2d98dd667b
format: sdf
definition:
  Mrv0541 04191212162D          

 29 32  0  0  0  0            999 V2000
   -2.2688   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  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
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01038

> <SMILES>
CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCN2CCN(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3

> <INCHI_KEY>
InChIKey=DYCNETKPCXPXNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.251332837209375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
411.198047877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.286196759666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
411.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.679742568328034

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555981666593063

> <JCHEM_PKA_STRONGEST_BASIC>
8.00235250344538

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.45819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carphenazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01038

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Carphenazine

> <SYNONYMS>
Carfenazine

> <BRANDS>
Proketazine

$$$$


name: 1079
definition_checksum: f333aeeb2f6211a27ba6e46d092f6ff6
format: sdf
definition:
1079
  Mrv0541 02231215132D          

 22 23  0  0  0  0            999 V2000
    2.0930   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -2.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097    0.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.1620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515    0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    1.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1263   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2170    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9336   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01079

> <SMILES>
CCCCC\N=C(/N)NN\C=C1/C=NC2=C1C=C(CO)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O/c1-2-3-4-7-18-16(17)21-20-10-13-9-19-15-6-5-12(11-22)8-14(13)15/h5-6,8-10,20,22H,2-4,7,11H2,1H3,(H3,17,18,21)/b13-10+

> <INCHI_KEY>
InChIKey=URPUECXJHQGUDU-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41304145534522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1-({[(3Z)-5-(hydroxymethyl)-3H-indol-3-ylidene]methyl}amino)-2-pentylguanidine

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.6087857400000007

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
301.3867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.905367339220799

> <JCHEM_PKA_STRONGEST_BASIC>
9.796281552796561

> <JCHEM_POLAR_SURFACE_AREA>
95.03

> <JCHEM_REFRACTIVITY>
112.1576

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegaserod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01079

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Tegaserod

$$$$


name: 1152
definition_checksum: 1df0e96e9110389fb8507a0dab365acb
format: sdf
definition:
1152
  Mrv0541 02231215172D          

 79 82  0  0  1  0            999 V2000
    6.0482   -2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -3.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196   -0.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306   -4.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078   -0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699   -5.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -2.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4310   -5.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265    1.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8682    0.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763   -4.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1104    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4250    0.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7669   -1.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -1.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0150    2.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0270    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4868    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8228   -3.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8848    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0917    3.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0849   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1976    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5838    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1247   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5080    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9098   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4417    1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8319    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6005    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1406    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4583    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9984    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1572    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2867    4.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6432    4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648    5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 24  1  0  0  0  0
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 33  9  1  6  0  0  0
 10 35  1  0  0  0  0
 36 11  1  1  0  0  0
 12 40  1  0  0  0  0
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 34 19  1  6  0  0  0
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 44 45  1  0  0  0  0
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 74 77  1  0  0  0  0
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 78 79  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01152

> <SMILES>
CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C/C=C\C=C/C=C\C=C/C=C\C=C/C1C)O2)C(O)=O)C(O)CC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5-,9-7-,10-8-,13-11-,14-12-,18-15-,21-16-/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1

> <INCHI_KEY>
InChIKey=YKSVGLFNJPQDJE-WDANKXQLSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
119.8830362898653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
1108.571913894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H84N2O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
33-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-17-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-1,3,5,7,37-pentahydroxy-18-methyl-9,13,15-trioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
0.9330405332923866

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
1109.3009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.139953783610016

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677097067927207

> <JCHEM_PKA_STRONGEST_BASIC>
9.071066667739446

> <JCHEM_POLAR_SURFACE_AREA>
356.3799999999999

> <JCHEM_REFRACTIVITY>
300.50139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candicidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01152

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Candicidin

> <BRANDS>
Prostatin

$$$$


definition_checksum: 4f643c4bb98b3e9dc9eabe3a5364cabb
format: sdf
definition:
  Mrv0541 04191212172D          

 24 26  0  0  1  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2696    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5116    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  6  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  3 14  1  6  0  0  0
  1 15  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 16 24  1  4  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01163

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1

> <INCHI_KEY>
InChIKey=BWWVAEOLVKTZFQ-ISVUSNJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18426189464539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.146012307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.5483665752800043

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
325.426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778436422807125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302457911641027

> <JCHEM_PKA_STRONGEST_BASIC>
7.915651222614097

> <JCHEM_POLAR_SURFACE_AREA>
73.21

> <JCHEM_REFRACTIVITY>
84.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecillinam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01163

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Amdinocillin

> <SYNONYMS>
Mecillinam; Penicillin HX

> <BRANDS>
Coactin; Selexid

$$$$


name: 1388
definition_checksum: ec17fbb7fd88d934602503b26f9baaa1
format: sdf
definition:
1388
  Mrv0541 02231215262D          

 36 39  0  0  1  0            999 V2000
   11.1048    3.2403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    1.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1924    1.5704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    0.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444    3.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2404   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  8  2  1  6  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
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  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  6  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01388

> <SMILES>
COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=HBNPJJILLOYFJU-VMPREFPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
495.289720302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38FN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.156992555666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
495.6287

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543807891587726

> <JCHEM_PKA_STRONGEST_BASIC>
9.824900801073062

> <JCHEM_POLAR_SURFACE_AREA>
67.45

> <JCHEM_REFRACTIVITY>
139.73079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mibefradil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01388

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Mibefradil

$$$$


name: 1405
definition_checksum: 7cf336488add8c17d027dd2add66d68f
format: sdf
definition:
1405
  Mrv0541 02231215282D          

 30 33  0  0  1  0            999 V2000
    7.1488    2.0824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -0.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
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  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 27  1  0  0  0  0
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  8 13  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01405

> <SMILES>
CC1CN(CCN1)C1=C(F)C=C2C(=O)C(=CN(C2=C1)C1=C(F)C=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30)

> <INCHI_KEY>
InChIKey=QKDHBVNJCZBTMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69955051388886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
417.130026072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18F3N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.0832036777753498

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
417.3811

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.602473701997453

> <JCHEM_PKA_STRONGEST_BASIC>
8.76403274529935

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
104.5341

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temafloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01405

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Temafloxacin

> <SYNONYMS>
Temafloxacina; Temafloxacine; Temafloxacinum

> <BRANDS>
Omniflox

> <SALTS>
Temafloxacin hydrochloride

$$$$


name: 1493
definition_checksum: 7515b37b8b9895023a4ae3abbfa85cd1
format: sdf
definition:
1493
  Mrv0541 02231215312D          

 25 28  0  0  1  0            999 V2000
    6.8323    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.4537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640    0.7051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.7895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9104    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01493

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=AOXRBFRFYPMWLR-XGXHKTLJSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93657901645529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.245315646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-ethyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-ol

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.687947820000001

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
288.4675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26909618244654065

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
88.4988

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylestrenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01493

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ethylestrenol

$$$$


name: TOL
definition_checksum: af69f59092f068867fe44e7a378801b2
format: sdf
definition:
TOL
  Mrv0541 02231216102D          

 24 25  0  0  0  0            999 V2000
   -2.2716   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861   -0.4401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.7421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2716    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8426    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7297    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02383

> <SMILES>
COC1=C(C2=CC=CC(C(=S)N(C)CC(O)=O)=C2C=C1)C(F)(F)F

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

> <INCHI_KEY>
InChIKey=LUBHDINQXIHVLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.079275633366706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.064648624

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14F3NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.3487451069999996

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
357.347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.948939873488597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.994274014991078

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
87.89240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolrestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02383

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tolrestat

> <BRANDS>
Alredase

$$$$


name: 3585
definition_checksum: 56abc613e68a888a041834eff2c9bac8
format: sdf
definition:
3585
  Mrv0541 02231217022D          

 24 26  0  0  1  0            999 V2000
    1.6500   -0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -3.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03585

> <SMILES>
CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

> <INCHI_KEY>
InChIKey=HFHZKZSRXITVMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14453215698653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.8322324440000006

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
324.3737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28657300059134

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8666588523311844

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968036895068672

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
90.73920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyphenbutazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03585

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Oxyphenbutazone

> <SYNONYMS>
Oxifenbutazona; Oxiphenbutazone; Oxyphenbutazonum

> <BRANDS>
Oxyphenbutazone; Reozon

$$$$


name: 3783
definition_checksum: 575ae10b99ede19be5862d11805a11c8
format: sdf
definition:
3783
  Mrv0541 02231217112D          

 13 13  0  0  0  0            999 V2000
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03783

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=CPJSUEIXXCENMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.820611792352402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-ethoxyphenyl)acetamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.4100928723333332

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.978986347794297

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237178123843566

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
52.1328

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacetin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03783

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Phenacetin

> <SYNONYMS>
Acetophenetidin; Acetophenetidine; Acetophenetin; Acetphenetidin

> <BRANDS>
Achrocidin; Codempiral; Commotional; Contradol; Contradouleur

$$$$


name: [NO NAME]
definition_checksum: bd24aafabfdb00f8ef21e4a023892c6f
format: sdf
definition:
[NO NAME]
  Mrv0541 04301222212D          
Created with ChemWriter - http://chemwriter.com
 21 22  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  2  2  0  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  6  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5 12  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
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 16 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04743

> <SMILES>
CS(=O)(=O)NC1=C(OC2=CC=CC=C2)C=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

> <INCHI_KEY>
InChIKey=HYWYRSMBCFDLJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.872423548287472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
308.046692194

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.7866563706666665

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
308.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.855871203275389

> <JCHEM_PKA_STRONGEST_BASIC>
-8.913623712767949

> <JCHEM_POLAR_SURFACE_AREA>
101.22

> <JCHEM_REFRACTIVITY>
76.30669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nimesulide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04743

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Nimesulide

$$$$


name: 4812
definition_checksum: 3db988dd41328206a39d3fc23648674f
format: sdf
definition:
4812
  Mrv0541 02231217562D          

 21 23  0  0  1  0            999 V2000
   10.2277   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04812

> <SMILES>
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=MITFXPHMIHQXPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.3376320166972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.050570962

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.1294149

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
301.724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.65678429357589

> <JCHEM_PKA_STRONGEST_BASIC>
0.09072018781816582

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
88.51160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04812

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Benoxaprofen

> <SYNONYMS>
Benoxaprofene; Benoxaprofeno; Benoxaprofenum

> <BRANDS>
Coxigon; Inflamid; Opren; Oraflex

$$$$


name: 4813
definition_checksum: 04260ad824993d80cd53779f7ebf3ea6
format: sdf
definition:
4813
  Mrv0541 02231217562D          

 19 20  0  0  0  0            999 V2000
    4.9509    2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04813

> <SMILES>
OC1=C(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl

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

> <INCHI_KEY>
InChIKey=JFIOVJDNOJYLKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.299442100015398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
353.884260954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6Cl4O2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.971043341666666

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
356.052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.532974262311745

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.886164253814898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2322309612046505

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.92310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bithionol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04813

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bithionol

> <SYNONYMS>
2-Hydroxy-3,5-dichlorophenyl sulfide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide; 2,2'-sulfanediylbis(4,6-dichlorophenol); 2,2'-Thiobis(4,6-dichlorophenol); Bis(3,5-dichloro-2-hydroxyphenyl) sulfide; Bithionol sulfide; Bithionolum; Bitionol

$$$$


name: 4814
definition_checksum: 352c9b8a0c1c4858da0f1fe5ae53f258
format: sdf
definition:
4814
  Mrv0541 02231217562D          

 22 22  0  0  0  0            999 V2000
    3.0791    0.5693    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5693    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04814

> <SMILES>
CCCC(=O)NC1=C(I)C=C(I)C(\C=C(/CC)C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+

> <INCHI_KEY>
InChIKey=CWRBDUIQDIHWJZ-SOFGYWHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50046460197656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
638.826423643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16I3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(3-butanamido-2,4,6-triiodophenyl)methylidene]butanoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
6.145853728666666

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
639.0059

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.12443869467981

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3722717631281243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.949222833008012

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
116.19639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bunamiodyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04814

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Bunamiodyl

> <SYNONYMS>
Bunamiodilo; Bunamiodylum

$$$$


name: 4815
definition_checksum: 12d49c6d63e5dd03eee0de94df7bdb98
format: sdf
definition:
4815
  Mrv0541 02231217562D          

 13 14  0  0  0  0            999 V2000
    1.6498   -0.6970    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.7777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04815

> <SMILES>
OC1=C(I)C=C(Cl)C2=C1N=CC=C2

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

> <INCHI_KEY>
InChIKey=QCDFBFJGMNKBDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.626794432959755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.910434914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5ClINO

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.360324304333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
305.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.337799516151212

> <JCHEM_PKA_STRONGEST_BASIC>
3.2821550903484003

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
60.127500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clioquinol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04815

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Clioquinol

> <SYNONYMS>
5-Chlor-7-jod-8-hydroxy-chinolin; 5-Chloro-7-iodo-8-hydroxyquinoline; 5-Chloro-7-iodo-8-quinolinol; 5-chloro-7-iodoquinolin-8-ol; 5-Chloro-8-hydroxy-7-iodoquinoline; 7-Iodo-5-chloro-8-hydroxyquinoline; 7-Iodo-5-chloroxine; Chloroiodoquin; Clioquinolum; Iodochlorhydroxyquin; Iodochlorhydroxyquinoline; Iodochlorohydroxyquin; Iodochloroxyquinoline

$$$$


name: 4816
definition_checksum: 30605a7bad3b7f6c5e6db412ac0be51e
format: sdf
definition:
4816
  Mrv0541 02231217562D          

 18 20  0  0  0  0            999 V2000
    3.6957    1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04816

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O

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

> <INCHI_KEY>
InChIKey=QBPFLULOKWLNNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.192673494429876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.6115754313333324

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
240.2109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.738104134126353

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.090131898008284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4468010869425205

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
65.11280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
danthron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04816

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Dantron

> <SYNONYMS>
1,8-dihydroxy-9,10-anthracenedione; 1,8-dihydroxy-9,10-anthraquinone; 1,8-dihydroxyanthra-9,10-quinone; 1,8-Dihydroxyanthrachinon; 1,8-Dihydroxyanthraquinone; Chrysazin; Danthron

$$$$


name: 4817
definition_checksum: 2806fa7e1b015cbe5565defaae953d93
format: sdf
definition:
4817
  Mrv0541 02231217562D          

 22 22  0  0  1  0            999 V2000
    5.0479    6.3447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972    7.7658    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4532    3.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328    7.0121    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7154    5.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    6.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    5.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    4.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.5115    0.0000 C   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
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  3 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  2   2   1   4  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04817

> <SMILES>
[Na+].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1

> <INCHI_KEY>
InChIKey=DJGAAPFSPWAYTJ-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11000736370128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
333.07592138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N3NaO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.8157938787712267

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
333.339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.230234761386888

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44283183922643354

> <JCHEM_POLAR_SURFACE_AREA>
83.98999999999998

> <JCHEM_REFRACTIVITY>
78.91950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(methyl)amino]methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04817

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Metamizole

> <SYNONYMS>
Dipyrone

> <BRANDS>
Algocalmin; Algozone; Analgin; Dimethone; Dipirona; Neo-Melubrina; Novalgin; Optalgin; Protemp; Pyralgin

> <SALTS>
Metamizole sodium

$$$$


name: 4818
definition_checksum: f6f9a5abd9f3271bfe3309bc69ced163
format: sdf
definition:
4818
  Mrv0541 02231217562D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04818

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=NYMGNSNKLVNMIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.186799988183097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(propan-2-yl)pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.3067970353333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
179.219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657229678949268

> <JCHEM_PKA_STRONGEST_BASIC>
3.824075283385674

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
60.958500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iproniazid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04818

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Iproniazid

> <BRANDS>
Ipronid; Marsilid; Rivivol

$$$$


name: 4819
definition_checksum: db4858fead787b07734ad12fb421f1f5
format: sdf
definition:
4819
  Mrv0541 02231217562D          

 19 19  0  0  1  0            999 V2000
    2.5024    6.7296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04819

> <SMILES>
Cl.CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H

> <INCHI_KEY>
InChIKey=BONORRGKLJBGRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49548780761279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
297.106646052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20ClN3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)pyridin-2-amine hydrochloride

> <JCHEM_LOGP>
3.114073790333332

> <JCHEM_MASS>
297.847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763872009855984

> <JCHEM_POLAR_SURFACE_AREA>
19.37

> <JCHEM_REFRACTIVITY>
78.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methapyrilene hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04819

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Methapyrilene

> <SYNONYMS>
2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridine; Methypyrilene; N,N-Dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine; Thenylpyramine

> <BRANDS>
Co-Pyronil; Histadyl; Lullamin

> <SALTS>
Methapyrilene Hydrochloride

$$$$


name: 4820
definition_checksum: 88542c8f9a0844347bdf48123da40ded
format: sdf
definition:
4820
  Mrv0541 02231217562D          

 22 23  0  0  0  0            999 V2000
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04820

> <SMILES>
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=NOIIUHRQUVNIDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06613333190208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-(pyridin-4-ylformohydrazido)propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.3896166700000003

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
298.3397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.169849537582095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652996672057789

> <JCHEM_PKA_STRONGEST_BASIC>
3.4076431615680582

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
93.90660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nialamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04820

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Nialamide

> <SYNONYMS>
Nialamida; Nialamidum

$$$$


name: 4821
definition_checksum: f52b95b1e5b796ccc80cca5b48cf5810
format: sdf
definition:
4821
  Mrv0541 02231217562D          

 18 20  0  0  1  0            999 V2000
    2.3645    1.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    2.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04821

> <SMILES>
CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3

> <INCHI_KEY>
InChIKey=XXPANQJNYNUNES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55764105023947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.146998586

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.6243819343333334

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
238.3275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.884643318171964

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
77.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nomifensine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04821

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Nomifensine

> <SYNONYMS>
(+-)-nomifensin; (+-)-nomifensine; 8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline; Nomifensin; Nomifensina; Nomifensinum

$$$$


name: 4822
definition_checksum: 0a0862bc3b99128d892b96ba9045d1aa
format: sdf
definition:
4822
  Mrv0541 02231217562D          

 24 24  0  0  0  0            999 V2000
    3.6020   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04822

> <SMILES>
CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3

> <INCHI_KEY>
InChIKey=IQADUMSPOQKAAO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35427249509149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.430310994999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
335.4809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.97200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxeladin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04822

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Oxeladin

> <SYNONYMS>
Oxeladina; Oxeladine; Oxeladinum

$$$$


name: 4823
definition_checksum: c399f6f331db9529bfa0a3578fffdbd5
format: sdf
definition:
4823
  Mrv0541 02231217562D          

 24 27  0  0  0  0            999 V2000
    5.1662   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    2.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    1.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04823

> <SMILES>
OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
InChIKey=SJDACOMXKWHBOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.066311777514386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
317.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.831528069333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
317.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.781307872393402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17945553540577

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959081981838879

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
93.69030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyphenisatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04823

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Oxyphenisatin

> <SYNONYMS>
Oxifenisatina; Oxyphenisatinum

$$$$


name: 4824
definition_checksum: 4c8c61a74f65e596889e8aa0e8c1ec75
format: sdf
definition:
4824
  Mrv0541 02231217562D          

 24 27  0  0  0  0            999 V2000
    4.3411   -1.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    2.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640   -1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7993    0.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04824

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

> <INCHI_KEY>
InChIKey=KJFMBFZCATUALV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65116169123185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-bis(4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.353301456333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MASS>
318.3228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.759493314012811

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157433300427105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855476912179

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.03730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenolphthalein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04824

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Phenolphthalein

> <SYNONYMS>
Fenolftalein; Fenolftaleina; Phenolphtaleine; Phenolphthaleinum

$$$$


name: 4825
definition_checksum: d26598b182454a66b47531490b92f825
format: sdf
definition:
4825
  Mrv0541 02231217562D          

 25 27  0  0  1  0            999 V2000
    3.0791    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04825

> <SMILES>
CC(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3

> <INCHI_KEY>
InChIKey=IFFPICMESYHZPQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.764886264546746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.214349869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,3-diphenylpropyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MASS>
329.4779

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.09200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04825

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Prenylamine

> <SYNONYMS>
N-(3,3-Diphenylpropyl)-alpha-methylphenaethylamin; Prenilamina; Prenylaminum

$$$$


name: 4826
definition_checksum: 93edc7d6377e7e5bcd648344d95c8844
format: sdf
definition:
4826
  Mrv0541 02231217562D          

 20 22  0  0  1  0            999 V2000
    2.9849    2.1190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319    0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04826

> <SMILES>
CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3

> <INCHI_KEY>
InChIKey=KLOHYVOVXOUKQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88830236255217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
286.150369404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.7454502919999992

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
286.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.687962205159312

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
87.44020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thenalidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04826

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Thenalidine

> <SYNONYMS>
Tenalidina; Thenalidinum

$$$$


name: 4827
definition_checksum: 4d46f7a4d25aa457b8a378b6f6ab0429
format: sdf
definition:
4827
  Mrv0541 02231217562D          

  6  5  0  0  0  0            999 V2000
    3.0791    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04827

> <SMILES>
CCOC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

> <INCHI_KEY>
InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.644413257751996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl carbamate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.054189237333333376

> <ALOGPS_LOGS>
0.62

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.473281507740328

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
20.8381

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04827

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ethyl carbamate

> <SYNONYMS>
Aethylcarbamat; Aethylurethan; Carbamidsaeure-aethylester; Ethylester kyseliny karbaminove; Uretan etylowy; Urethane; Urethanum

$$$$


name: 4828
definition_checksum: b24a1d3ab7d194fc5a4ce79fe051b2d9
format: sdf
definition:
4828
  Mrv0541 02231217562D          

 20 21  0  0  0  0            999 V2000
    2.3645   -3.1758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04828

> <SMILES>
CN1C(CC(O)=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

> <INCHI_KEY>
InChIKey=ZXVNMYWKKDOREA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.68315785383126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.066221026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[(4-chlorophenyl)carbonyl]-1,4-dimethyl-1H-pyrrol-2-yl}acetic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3313756339999996

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
291.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.857075578582881

> <JCHEM_PKA_STRONGEST_BASIC>
-7.782739361673682

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
77.19760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zomepirac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04828

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Zomepirac

> <SYNONYMS>
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid; Zomepiracum

> <SALTS>
Zomepirac sodium

$$$$


name: 4830
definition_checksum: 9f410702f99415cb2ee073331d2997c6
format: sdf
definition:
4830
  Mrv0541 02231217572D          

 11 10  0  0  0  0            999 V2000
    4.2365    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04830

> <SMILES>
CCCC\N=C(/N)N=C(N)N

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

> <INCHI_KEY>
InChIKey=XSEUMFJMFFMCIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.66519312569613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
157.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-2-butyl-1-(diaminomethylidene)guanidine

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.35017630533333305

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
157.2168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.520336235711333

> <JCHEM_POLAR_SURFACE_AREA>
102.77999999999999

> <JCHEM_REFRACTIVITY>
44.635999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buformin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04830

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Buformin

> <SYNONYMS>
1-Butylbiguanide; Buformina; Buformine; Buforminum

> <BRANDS>
Adebit; Biforon; Bigunal; Silubin; Ziavetine

> <SALTS>
Buformin Hydrochloride

$$$$


name: 4831
definition_checksum: efc4685625236f67ceca1189d89a3545
format: sdf
definition:
4831
  Mrv0541 02231217572D          

 20 21  0  0  0  0            999 V2000
    1.6500    1.2035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    3.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04831

> <SMILES>
OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1

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

> <INCHI_KEY>
InChIKey=AGHANLSBXUWXTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.445744499098673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
329.952034848

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8Cl2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8738816216666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
331.171

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2171626547226753

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964762193339346

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
75.6808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticrynafen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04831

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ticrynafen

> <SYNONYMS>
4-(2-Theonyl)-2,3-dichlorphenoxyessigsaeure; Acide tienilique; Acido tienilico; Acidum tienilicum; Tienilico acido

$$$$


name: 4832
definition_checksum: 65fae102299fdbd35d58619e9f33463a
format: sdf
definition:
4832
  Mrv0541 02231217572D          

 19 20  0  0  0  0            999 V2000
    3.7935   -2.8876    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  2  3  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04832

> <SMILES>
CN(C)CC=C(C1=CC=C(Br)C=C1)C1=CN=CC=C1

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

> <INCHI_KEY>
InChIKey=OYPPVKRFBIWMSX-SXGWCWSVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.95537600679925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
316.057511201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17BrN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.5088370323333335

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
317.224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.615206433244522

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.93790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]dimethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04832

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Zimelidine

$$$$


name: 4834
definition_checksum: 00032a3bb9d53d518d559df0b6857373
format: sdf
definition:
4834
  Mrv0541 02231217572D          

 48 52  0  0  1  0            999 V2000
    4.9849    9.2965    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.4046    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    1.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    3.7844    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9315    3.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    3.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3676    4.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6532    2.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9386    3.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1879    2.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6297    3.7844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483    4.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1483    3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    2.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6532    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    2.9836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1942    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    2.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1692    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1692    5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    4.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    5.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589    7.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    2.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    2.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    3.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  1  0  0  0
  2 35  1  0  0  0  0
 26  3  1  6  0  0  0
  3 41  1  0  0  0  0
  4 35  2  0  0  0  0
  5 41  2  0  0  0  0
 13  6  1  1  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
 24  7  1  1  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 45  1  6  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 46  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 47  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 48  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 36  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 40  1  0  0  0  0
 36 42  2  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04834

> <SMILES>
[Br-].[H][C@@]12C[C@@H]([C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](OC(C)=O)[C@H](C[C@]12C)N1CCCCC1)[N+]1(CC=C)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1

> <INCHI_KEY>
InChIKey=LVQTUXZKLGXYIU-GWSNJHLMSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.28867863475014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
676.381471097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H61BrN2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium bromide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.3238748235282536

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MASS>
677.795

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.648388180869917

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
183.09799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-4-(piperidin-1-yl)-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl]-1-(prop-2-en-1-yl)piperidin-1-ium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04834

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Rapacuronium

> <SALTS>
Rapacuronium bromide

$$$$


name: 11047
definition_checksum: 74a9b336edc4cfc23c2845496da6ad1a
format: sdf
definition:
11047
  Mrv0541 02241214202D          

 30 33  0  0  0  0            999 V2000
    5.9369    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672    0.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -0.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08794

> <SMILES>
CCOC(=O)C(C1=C(O)OC2=CC=CC=C2C1=O)C1=C(O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3

> <INCHI_KEY>
InChIKey=SEGSDVUVOWIWFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9583245693323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
408.084517488

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H16O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,2-bis(2-hydroxy-4-oxo-4H-chromen-3-yl)acetate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.2191771883333327

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
408.3576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.500354004695945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1310804695364105

> <JCHEM_PKA_STRONGEST_BASIC>
-5.221433501778669

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
123.20180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08794

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Ethyl biscoumacetate

$$$$


definition_checksum: e01960be1fcb38dc58503c7970ae897b
format: sdf
definition:
  Mrv0541 05161311102D          

 32 34  0  0  1  0            999 V2000
    4.3405    2.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    3.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    1.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    3.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -0.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0136   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566    0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -3.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937    2.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -2.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7744    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8 14  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  1  0  0  0
 13 29  1  0  0  0  0
 14 26  1  0  0  0  0
 15  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 28  1  0  0  0  0
 21 13  2  0  0  0  0
 22  5  1  0  0  0  0
 23  9  2  0  0  0  0
 24  6  1  0  0  0  0
 25 12  1  0  0  0  0
 26 32  2  0  0  0  0
 27 31  1  0  0  0  0
 28 15  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
  4  3  2  0  0  0  0
 23 15  1  0  0  0  0
 27 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08878

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=TVZGACDUOSZQKY-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13591320538208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
440.15566579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.9509002766697335

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
440.4127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.175127394711253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3831794679262366

> <JCHEM_PKA_STRONGEST_BASIC>
2.2502863730564147

> <JCHEM_POLAR_SURFACE_AREA>
219.33000000000004

> <JCHEM_REFRACTIVITY>
114.97599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopteroylglutamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08878

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Aminopterin

> <SYNONYMS>
4-amino-4-deoxypteroylglutamate; 4-amino-PGA; 4'-Amino-folsaeure; A-Ninopterin; Aminopteridine; Aminopterine; APGA; Minopterin ; N-(4-{[(2,4-Diamino-6-pteridinyl)methyl]amino}benzoyl)glutamic acid; Pteramina

$$$$


name: 886
definition_checksum: 3417280ed2a7f678a7c4fe91d13ef903
format: sdf
definition:
886
  Mrv0541 02231215052D          

 28 30  0  0  1  0            999 V2000
    2.1839    0.1533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4506    0.7041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -1.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    0.3369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1882   -1.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    1.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9370    2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    3.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    3.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  1  0  0  0
 10 12  1  0  0  0  0
 10 18  1  6  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00886

> <SMILES>
[H][C@]12CCC[C@H](N1C(=O)C(CCS2)NC(=O)[C@@H](S)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13?,14-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=LVRLSYPNFFBYCZ-JFKGFPBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02666366932564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.117748646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,10aS)-5-oxo-4-[(2S)-3-phenyl-2-sulfanylpropanamido]-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.061547748333332

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
408.535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.280013648931325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7673110983519473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.592531598982808

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
106.67940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,10aS)-5-oxo-4-[(2S)-3-phenyl-2-sulfanylpropanamido]-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00886

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Omapatrilat

$$$$


name: 1624
definition_checksum: bbbc772d9b45c413750d8341bb86e29b
format: sdf
definition:
1624
  Mrv0541 02231215362D          

 27 30  0  0  0  0            999 V2000
    6.7619   -1.8715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.5415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -3.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -3.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01624

> <SMILES>
OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

> <INCHI_KEY>
InChIKey=WFPIAZLQTJBIFN-DVZOWYKESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.28789200955396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
400.137611829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25ClN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-chloro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.22298393

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
400.965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59309817131956

> <JCHEM_PKA_STRONGEST_BASIC>
8.427567970053593

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
127.00030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zuclopenthixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01624

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Zuclopenthixol

> <SYNONYMS>
Zuclopenthixolum; Zuclopentixol

> <BRANDS>
Acuphase; Cisordinol; Clopixol

> <SALTS>
Zuclopenthixol acetate; Zuclopenthixol decanoate; Zuclopenthixol dihydrochloride

$$$$


name: GEN
definition_checksum: ffc3ddf10fda56f2b7901e8f10e95ebf
format: sdf
definition:
GEN
  Mrv0541 02231215372D          

 20 22  0  0  0  0            999 V2000
   -1.7922   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    1.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  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 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  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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01645

> <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

> <INCHI_KEY>
InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58861830751393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.076872389666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.793899877330144

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606448467218713

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1790473395403795

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.68290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
genistein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01645

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Genistein

> <BRANDS>
Prunetol; Sophoricol

$$$$


definition_checksum: e7d7fb68481d27790bddf4454fba0349
format: sdf
definition:
  Mrv0541 02231215472D          

 34 35  0  0  1  0            999 V2000
    4.2868   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    8.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    9.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.6536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    4.2187    0.0000 N   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
  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  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  1  0  0  0
 10 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  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  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01873

> <SMILES>
C[C@H]1CCC\C(C)=C/C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19-,22+,23+,25+/m0/s1

> <INCHI_KEY>
InChIKey=XOZIUKBZLSUILX-UKMAFROXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10866720942915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
491.270544117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,8R,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.096309272666666

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
491.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.727566724167442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086923380283231

> <JCHEM_PKA_STRONGEST_BASIC>
2.726300031925332

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
136.04309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone D

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01873

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Epothilone D

$$$$


name: [NO NAME]
definition_checksum: e38e725c777529bf8637c1c0b0a1f6d8
format: sdf
definition:
[NO NAME]
  Mrv0541 04211214082D          
Created with ChemWriter - http://chemwriter.com
 22 25  0  0  1  0            999 V2000
    7.1378    1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    0.9442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1009    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    1.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3864    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -1.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02342

> <SMILES>
COC1=C(O)C=C2CCC3C4CC[C@H](O)[C@@]4(C)CCC3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CQOQDQWUFQDJMK-WRWXEFHESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.212768286010466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.188194698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14S,15S)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
302.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665156

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29090278168336

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839539517980656

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14S,15S)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02342

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2-Methoxyestradiol

> <SYNONYMS>
2-Hydroxyestradol 2-methyl ether

$$$$


definition_checksum: 08aeb223524aaf011d50257df574a56d
format: sdf
definition:
  Mrv0541 02231216242D          

 17 18  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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
 10 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02709

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

> <INCHI_KEY>
InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.551069139354443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.4023908863333325

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
228.2433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.628094559528252

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.993489164415603

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025720766969

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
67.4555

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resveratrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02709

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Resveratrol

$$$$


definition_checksum: ef30eac2b507b64e6e6bf62962c2be3c
format: sdf
definition:
  Mrv0541 02231216372D          

 35 37  0  0  1  0            999 V2000
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7177    1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4883   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  1  0  0  0
 11 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 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
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03010

> <SMILES>
C[C@H]1CCC[C@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)C(\C)=C\C1=CSC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17-,20-,21+,22-,24+,27-/m0/s1

> <INCHI_KEY>
InChIKey=QXRSDHAAWVKZLJ-TYFQHMATSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.64279525612889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
507.265458739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H41NO6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.122733758333332

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
507.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72757532733004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0869288556428

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263326959867302

> <JCHEM_POLAR_SURFACE_AREA>
109.25

> <JCHEM_REFRACTIVITY>
134.75999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epothilone B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03010

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Epothilone B

$$$$


name: 3348
definition_checksum: f0e6d79d85795a2a1a028b48e20954fd
format: sdf
definition:
3348
  Mrv0541 02231216522D          

 19 22  0  0  0  0            999 V2000
   -1.9880   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    2.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03348

> <SMILES>
CC1=CC2CC3=C(C=CC(=O)N3)C3(C1)NCCCC23

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=YYWGABLTRMRUIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.43289646380274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.6735153546668239

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
256.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.217638919396169

> <JCHEM_PKA_STRONGEST_BASIC>
9.766980026522516

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
78.065

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03348

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Huperzine B

$$$$


definition_checksum: 4c308c6bc4c4059308d40f0480393049
format: sdf
definition:
  Mrv0541 02231216592D          

 28 31  0  0  1  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03496

> <SMILES>
CN1CC[C@@H]([C@H](O)C1)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

> <INCHI_KEY>
InChIKey=BIIVYFLTOXDAOV-YVEFUNNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.854361287868485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
401.103000462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20ClNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.478991848978432

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
401.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.563993736776938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.707092194701242

> <JCHEM_PKA_STRONGEST_BASIC>
7.358906991481269

> <JCHEM_POLAR_SURFACE_AREA>
90.23000000000002

> <JCHEM_REFRACTIVITY>
107.73799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavopiridol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03496

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Flavopiridol

> <SYNONYMS>
Alvocidib

> <SALTS>
Flavopiridol hydrochloride

$$$$


name: 3516
definition_checksum: 5a88533b083986be09d861619f2e1d6b
format: sdf
definition:
3516
  Mrv0541 02231216592D          

 10 10  0  0  0  0            999 V2000
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03516

> <SMILES>
O=C1NC=C(C#C)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)

> <INCHI_KEY>
InChIKey=JOZGNYDSEBIJDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.048430934118679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
136.027277382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethynyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.8223266093333331

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
136.1082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.463125452348322

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50261951776082

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4058924337234595

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
33.389

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethynyl-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03516

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eniluracil

$$$$


definition_checksum: f219d09963db885fd84c3b5c5a178158
format: sdf
definition:
  Mrv0541 02231217172D          

 33 35  0  0  1  0            999 V2000
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -4.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03925

> <SMILES>
CC(C)[C@@H](NC(=O)CN1C(=O)C(N)=CN=C1C1=CC=CC=C1)[C@@H](O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=HMPQTEPEMQZWQH-QZTJIDSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.748125236458584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
454.232853478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30N6O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-amino-6-oxo-2-phenyl-1,6-dihydropyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.1070830256666655

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
454.5221

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.82899969355531

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.104911541886551

> <JCHEM_PKA_STRONGEST_BASIC>
0.30413388997737656

> <JCHEM_POLAR_SURFACE_AREA>
146.94

> <JCHEM_REFRACTIVITY>
123.80560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(1R,2R)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03925

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
ONO-6818

$$$$


definition_checksum: cf447857b15da94b4291dff2383c1ead
format: sdf
definition:
  Mrv0541 02231217362D          

 19 21  0  0  1  0            999 V2000
    3.6321    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    0.1932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1158   -0.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9024    1.0182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182    1.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8646    2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 14  1  0  0  0  0
  5 18  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04335

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.596545849817268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
268.080769514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-1.9609272363333337

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
268.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.456472643759938

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.941792238826917

> <JCHEM_PKA_STRONGEST_BASIC>
2.735737342527512

> <JCHEM_POLAR_SURFACE_AREA>
129.20000000000002

> <JCHEM_REFRACTIVITY>
60.898399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04335

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Inosine

> <SYNONYMS>
Hypoxanthosine; Inosina; Inosinum

> <BRANDS>
Catacol; Correctol; Lumiclar

$$$$


name: 4468
definition_checksum: cd34ddfd08c7c3d6d07e21bd0e0d5cfa
format: sdf
definition:
4468
  Mrv0541 02231217422D          

 29 31  0  0  0  0            999 V2000
   -2.0202    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    3.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -0.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -2.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -4.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -0.6543    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 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
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04468

> <SMILES>
CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+

> <INCHI_KEY>
InChIKey=TXUZVZSFRXZGTL-OCEACIFDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.435789877900476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
387.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.694083271247523

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
387.514

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.451543917742212

> <JCHEM_PKA_STRONGEST_BASIC>
8.664567448690223

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.4117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04468

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Afimoxifene

$$$$


definition_checksum: 558016ab6b9f71f5b5411d2df14faa63
format: sdf
definition:
  Mrv0541 02231217522D          

 27 30  0  0  0  0            999 V2000
    1.6500   -0.1043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    2.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    0.3082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04725

> <SMILES>
CC1(C)CN2C(CC(O)=O)=C(C(=C2C1)C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)

> <INCHI_KEY>
InChIKey=UAWXGRJVZSAUSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79942311737682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
379.13390666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl]acetic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.7245753189999995

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
379.879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.826058374147411

> <JCHEM_POLAR_SURFACE_AREA>
42.23

> <JCHEM_REFRACTIVITY>
108.78760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licofelone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04725

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Licofelone

$$$$


definition_checksum: 49667d672bdb88850d9ad678d0a3298a
format: sdf
definition:
  Mrv0541 02231217572D          

 33 37  0  0  0  0            999 V2000
   -4.5312   -0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -1.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -1.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    2.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.1622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 26 23  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04849

> <SMILES>
COC1=CC2=C(C=C1OCCCN1CCCC1)N=CN=C2OC1=C(F)C2=C(NC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3

> <INCHI_KEY>
InChIKey=XXJWYDDUDKYVKI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.77171574559431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
450.206718955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27FN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.129891700333335

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
450.5053

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.593897049953988

> <JCHEM_PKA_STRONGEST_BASIC>
9.142905215503289

> <JCHEM_POLAR_SURFACE_AREA>
72.5

> <JCHEM_REFRACTIVITY>
125.15930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cediranib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04849

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD2171

$$$$


definition_checksum: 804ee0d8dcc683ad523b5f2c713f1c2e
format: sdf
definition:
  Mrv0541 02231217572D          

 33 36  0  0  1  0            999 V2000
    1.6731    0.8205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.8205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -2.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -4.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    4.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    4.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    5.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -5.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    3.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -5.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -3.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    5.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -5.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614   -6.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04850

> <SMILES>
OCC(O)C(=O)N1CCC(=CC1)C1=C(F)C=C(C=C1F)N1CC(COC2=NOC=C2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2

> <INCHI_KEY>
InChIKey=HBUJYEUPIIJJOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.29809054311501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
465.134756451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21F2N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-[1-(2,3-dihydroxypropanoyl)-1,2,3,6-tetrahydropyridin-4-yl]-3,5-difluorophenyl}-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7796866536666673

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
465.4041

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.385808769335338

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.403978250524705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7764893432050908

> <JCHEM_POLAR_SURFACE_AREA>
125.57

> <JCHEM_REFRACTIVITY>
109.52490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[1-(2,3-dihydroxypropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorophenyl}-5-[(1,2-oxazol-3-yloxy)methyl]-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04850

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AZD2563

$$$$


definition_checksum: 3dbd0e3eae00a4a1d6cee55e6119c8a4
format: sdf
definition:
  Mrv0541 02231217572D          

 70 71  0  0  1  0            999 V2000
   10.8383    5.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    4.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    1.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   10.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673   10.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    7.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528   11.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    7.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   12.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    9.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219    6.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1883   10.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    9.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6963    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1252    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8383   10.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1575    5.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258   11.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239   10.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    6.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528   11.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 64  1  0  0  0  0
 60 66  1  0  0  0  0
 61 67  1  0  0  0  0
 62 68  1  0  0  0  0
 63 69  1  0  0  0  0
 64 70  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04851

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1

> <INCHI_KEY>
InChIKey=VDMKJSJJXQDICL-ZXVJYWQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.13356761702448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
987.348455901

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H57N3O21

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-hydroxypropane-1,2,3-tricarboxylic acid) 1,7-bis(pyridin-3-yl)heptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <JCHEM_LOGP>
4.773048504666667

> <JCHEM_MASS>
987.9523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.860795882783084

> <JCHEM_POLAR_SURFACE_AREA>
117.15

> <JCHEM_REFRACTIVITY>
164.49749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
biricodar; bis(citric acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04851

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Biricodar dicitrate

$$$$


definition_checksum: 454631a48885180dd41b7a409bf85481
format: sdf
definition:
  Mrv0541 02231217572D          

 40 45  0  0  1  0            999 V2000
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    4.5080   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -0.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4878    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2574   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04852

> <SMILES>
CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)[C@H](C2CCCC2)C(=O)N[C@@H](CO)C2=CC=CC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1

> <INCHI_KEY>
InChIKey=AMNXBQPRODZJQR-DITALETJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
59.79509719169739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
531.288577443

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H37N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.682221442333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MASS>
531.6872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.98943470566148

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403036060270203

> <JCHEM_PKA_STRONGEST_BASIC>
4.348624614213221

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
160.13539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-cyclopentyl-2-[3-({2,4-dimethylpyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04852

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Implitapide

$$$$


definition_checksum: c8d6c921211cedb532fd8e6a41fb8b93
format: sdf
definition:
  Mrv0541 02231217572D          

 28 31  0  0  1  0            999 V2000
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    9.8546   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7047    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880    0.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4029    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1894    1.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4052    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 12  2  1  1  0  0  0
 14  3  1  1  0  0  0
  4 22  1  0  0  0  0
 13  5  1  6  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  6 26  1  0  0  0  0
  7 23  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04853

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=C(N\N=C\C3CCCCC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=XJFMHMFFBSOEPR-DNZQAUTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9924824247975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
391.196802323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N7O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{6-amino-2-[(E)-2-(cyclohexylmethylidene)hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.4609811766666674

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
391.4249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.468773492919677

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.994209227406717

> <JCHEM_PKA_STRONGEST_BASIC>
4.336123749344417

> <JCHEM_POLAR_SURFACE_AREA>
163.93

> <JCHEM_REFRACTIVITY>
101.74180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{6-amino-2-[(E)-2-(cyclohexylmethylidene)hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04853

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Binodenoson

$$$$


definition_checksum: a7efebb25618c143b053a4c800c88bbb
format: sdf
definition:
  Mrv0541 02231217582D          

 30 30  0  0  1  0            999 V2000
    1.6500   -3.5063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04856

> <SMILES>
CCCCCN(CCCOC)C(=O)[C@@H](CCC(O)=O)NC(=O)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=QNQZBKQEIFTHFZ-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8809564316162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.153177494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30Cl2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(3,4-dichlorophenyl)formamido]-4-[(3-methoxypropyl)(pentyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3711098023333332

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
461.379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.443254041214544

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.047144434336903

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0487202894525356

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
117.0107

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexloxiglumide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04856

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dexloxiglumide

$$$$


definition_checksum: 18a6b022d65fb591bfdf363507d7f2ce
format: sdf
definition:
  Mrv0541 02231217582D          

 21 23  0  0  1  0            999 V2000
    1.6498   -0.2764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.9262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    2.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -1.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -0.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5076   -0.2764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5938    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0388   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2524    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04857

> <SMILES>
CO\N=C\[C@H]1C2CCC(C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11?,12-,13-,16?/m1/s1

> <INCHI_KEY>
InChIKey=NRLIFEGHTNUYFL-MTKJPOGLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41110232713376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.095268686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-{[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methylidene}(methoxy)amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.8022558553333337

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
327.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.451293226122338

> <JCHEM_POLAR_SURFACE_AREA>
24.83

> <JCHEM_REFRACTIVITY>
86.72919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-{[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methylidene}(methoxy)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04857

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brasofensine

$$$$


definition_checksum: 17ebd4e24cb1a3654116915780ae2dd4
format: sdf
definition:
  Mrv0541 02231217582D          

 13 14  0  0  0  0            999 V2000
    3.3813   -1.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    1.7069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3813   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    0.9148    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6954    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04858

> <SMILES>
ON1C(=N)N=[N+]([O-])C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4,8,12H

> <INCHI_KEY>
InChIKey=QVMPZNRFXAKISM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.824656727262322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
178.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-imino-3,4-dihydro-1,2,4-benzotriazin-1-ium-1-olate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.06072019233333342

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
178.1481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.218696397899915

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3927297844934948

> <JCHEM_POLAR_SURFACE_AREA>
88.43

> <JCHEM_REFRACTIVITY>
66.146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tirapazamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04858

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tirapazamine

> <BRANDS>
Tirazone

$$$$


definition_checksum: 89e1d9a42c74021f05f1c8f469950497
format: sdf
definition:
  Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    6.3443    0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -1.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04859

> <SMILES>
O=C(CCC1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(CCCCN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2

> <INCHI_KEY>
InChIKey=PMBLXLOXUGVTGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.813052081264644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
376.251463656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.776966388666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MASS>
376.5344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.096447800607127

> <JCHEM_PKA_STRONGEST_BASIC>
8.738137089921512

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
118.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zanapezil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04859

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zanapezil

$$$$


definition_checksum: 043c134151be7327085905fae7cc5f8f
format: sdf
definition:
  Mrv0541 02231217582D          

 21 23  0  0  1  0            999 V2000
    5.0171   -1.8127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221    2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7896    0.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2757    1.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0599    1.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7282    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04860

> <SMILES>
NC1=NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1

> <INCHI_KEY>
InChIKey=TZYVRXZQAWPIAB-FCLHUMLKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.331619107518826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
316.047754826

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,3H,4H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.5647296686666663

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
316.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.624055288094745

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.541381199622785

> <JCHEM_PKA_STRONGEST_BASIC>
1.0290338255807203

> <JCHEM_POLAR_SURFACE_AREA>
157.71

> <JCHEM_REFRACTIVITY>
78.69760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04860

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Isatoribine

$$$$


definition_checksum: 44c476f792462f58584fa45d3432d62b
format: sdf
definition:
  Mrv0541 02231217582D          

 33 36  0  0  1  0            999 V2000
   11.5296   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3101   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04862

> <SMILES>
COC1=C(C=CC(NC(=O)NC2=CC=CC(CNC(=O)O[C@H]3CCOC3)=C2)=C1)C1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=JBPUGFODGPKTDW-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.459959055794585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
452.16958452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-{[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]methyl}carbamate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.9352342980000001

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
452.4599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.923532782093943

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219275473007471

> <JCHEM_PKA_STRONGEST_BASIC>
0.5739080568276088

> <JCHEM_POLAR_SURFACE_AREA>
123.95

> <JCHEM_REFRACTIVITY>
121.39000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-oxolan-3-yl N-{[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]methyl}carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04862

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Merimepodib

$$$$


definition_checksum: b9749a609c906b5f6d0e4510b89af7f7
format: sdf
definition:
  Mrv0541 02231217582D          

 32 34  0  0  1  0            999 V2000
    5.3878   -2.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -5.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -6.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -4.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    5.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    5.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -3.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    3.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    3.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -4.7543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6733   -3.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0059   -3.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759   -5.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    2.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    3.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1023    4.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168    6.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04863

> <SMILES>
COC(=O)C[C@@H]1C[C@@H](COC2=CC=C(C=C2)C2=CC=C(C=C2)C(\N)=N\C(=O)OC)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=PGCFXITVMNNKON-ROUUACIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13260971801848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
439.174335547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3S,5S)-5-(4-{4-[(1Z)-amino[(methoxycarbonyl)imino]methyl]phenyl}phenoxymethyl)-2-oxopyrrolidin-3-yl]acetate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.6609045683333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
439.4611

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004262987896144

> <JCHEM_PKA_STRONGEST_BASIC>
0.7118175474298107

> <JCHEM_POLAR_SURFACE_AREA>
129.31

> <JCHEM_REFRACTIVITY>
115.47360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(3S,5S)-5-(4-{4-[(1Z)-amino[(methoxycarbonyl)imino]methyl]phenyl}phenoxymethyl)-2-oxopyrrolidin-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lefradafiban

$$$$


definition_checksum: 63dce7b0d1f395bc1aece60f92c3188b
format: sdf
definition:
  Mrv0541 02231217582D          

 18 20  0  0  1  0            999 V2000
    1.5842   -2.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -1.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117   -1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4924   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04864

> <SMILES>
C\C=C1/C2CC3=C(C=CC(=O)N3)C1(N)CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+

> <INCHI_KEY>
InChIKey=ZRJBHWIHUMBLCN-QDEBKDIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.850622799306638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.141913208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.6177157886666669

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
242.3162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.107823071185413

> <JCHEM_PKA_STRONGEST_BASIC>
9.093326822285933

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
75.795

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,10-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04864

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Huperzine A

$$$$


definition_checksum: 55dd4a9c6862b867e802bf9d535c2276
format: sdf
definition:
  Mrv0541 02231217582D          

 24 26  0  0  1  0            999 V2000
    9.5630    1.0015    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5630   -0.6880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.5693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643    0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
 10  3  1  1  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04866

> <SMILES>
O[C@@H]1CCCNC1CC(=O)CN1C=NC2=CC(Br)=C(Cl)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14?,15-/m1/s1

> <INCHI_KEY>
InChIKey=LVASCWIMLIKXLA-YSSOQSIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.585099304629054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.014181779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17BrClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-bromo-6-chloro-3-{3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.7095168736666668

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
414.681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.935518515936934

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.481944824501802

> <JCHEM_PKA_STRONGEST_BASIC>
9.284795756086915

> <JCHEM_POLAR_SURFACE_AREA>
81.99999999999999

> <JCHEM_REFRACTIVITY>
95.8668

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-bromo-6-chloro-3-{3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04866

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Halofuginone

> <SALTS>
Halofuginone hydrobromide

$$$$


definition_checksum: 33d5ba9fd99593cd4935c61d6d0f3290
format: sdf
definition:
  Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    7.5008   -2.9229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -0.2019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2544   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -3.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7618   -1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
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  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
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  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04867

> <SMILES>
OC(=O)CN1C(=CC2=CC=CC=C12)C(=O)NC1=NC(=CS1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)

> <INCHI_KEY>
InChIKey=ILNRQFBVVQUOLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74943627408048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.044439726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}-1H-indol-1-yl)acetic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.765716261666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
411.861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.958327476254313

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.194478605487783

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2212289045133393

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
107.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl}indol-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04867

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lintitript

$$$$


definition_checksum: e12f69f3cf65b2e9130977d8972d6b8d
format: sdf
definition:
  Mrv0541 02231217582D          

 54 59  0  0  1  0            999 V2000
    3.5220    0.6683    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8068    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -5.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9524   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3799   -2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -5.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044   -3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 23  2  0  0  0  0
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  5 33  2  0  0  0  0
  6 35  2  0  0  0  0
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  8 17  1  0  0  0  0
  8 22  1  0  0  0  0
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  9 20  1  0  0  0  0
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 10 23  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  2  0  0  0  0
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 27 35  1  0  0  0  0
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 28 33  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 36 41  1  0  0  0  0
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 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 46  2  0  0  0  0
 40 47  1  0  0  0  0
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 42 45  1  0  0  0  0
 44 48  2  0  0  0  0
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 46 50  1  0  0  0  0
 47 51  2  0  0  0  0
 48 53  1  0  0  0  0
 49 52  2  0  0  0  0
 52 54  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04869

> <SMILES>
NCCCCC(NC(=O)C(CC1=CC(Br)=C(O)C(Br)=C1)NC(=O)N1CCC(CC1)N1CC2=CC=CC=C2NC1=O)C(=O)N1CCN(CC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)

> <INCHI_KEY>
InChIKey=ITIXDWVDFFXNEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0528283538923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
867.206690953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47Br2N9O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3-(3,5-dibromo-4-hydroxyphenyl)-2-({[4-(2-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)piperidin-1-yl]carbonyl}amino)propanamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
1.619317572921282

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
869.645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.453120682006123

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.751391883194016

> <JCHEM_PKA_STRONGEST_BASIC>
10.186902433724695

> <JCHEM_POLAR_SURFACE_AREA>
176.46999999999997

> <JCHEM_REFRACTIVITY>
214.28229999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-amino-1-oxo-1-[4-(pyridin-4-yl)piperazin-1-yl]hexan-2-yl}-3-(3,5-dibromo-4-hydroxyphenyl)-2-{[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]carbonylamino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04869

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olcegepant

$$$$


definition_checksum: 5c7c4ae80d090817743d85715dc0684c
format: sdf
definition:
  Mrv0541 02231217582D          

 42 45  0  0  1  0            999 V2000
   17.1582    4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1212    3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    1.9596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6922    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6922    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3833    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9414    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6791    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9348    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04870

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1

> <INCHI_KEY>
InChIKey=IMIPDPVHGGHVNH-YWVHRCQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63150276663909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
534.407295594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H54O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.226999495333333

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MASS>
534.8122

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.95753456331354

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002223161689326

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
162.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oleoyl estrone

$$$$


definition_checksum: 62382ede00bdaedee13c2745a7a3b45d
format: sdf
definition:
  Mrv0541 02231217582D          

 42 46  0  0  1  0            999 V2000
   10.1233    1.7574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    3.1864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    0.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5232    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 32  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  2  0  0  0  0
 31 33  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04872

> <SMILES>
CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1

> <INCHI_KEY>
InChIKey=DZOJBGLFWINFBF-UMSFTDKQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
66.11141769842172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
605.257582985

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H41Cl2N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl}-4-phenylpiperidin-4-yl)-N-methylacetamide

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.269618918333333

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MASS>
606.625

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.30132077115789

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
172.7280999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
osanetant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04872

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Osanetant

$$$$


definition_checksum: d28c32d6845cdbdc9922a7902b517fb1
format: sdf
definition:
  Mrv0541 02231217582D          

 27 30  0  0  0  0            999 V2000
    5.2402   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    1.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -0.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -3.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1640    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -3.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  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  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04873

> <SMILES>
CCCCN1CCC(CNC(=O)C2=C3OCCCN3C3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)

> <INCHI_KEY>
InChIKey=KVCSJPATKXABRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35926933351812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
369.241627251

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1-butylpiperidin-4-yl)methyl]-2H,3H,4H-[1,3]oxazino[3,2-a]indole-10-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.001360663666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
369.5004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.300042401905536

> <JCHEM_PKA_STRONGEST_BASIC>
9.803288004870137

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
108.7719

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1-butylpiperidin-4-yl)methyl]-2H,3H,4H-[1,3]oxazino[3,2-a]indole-10-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04873

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Piboserod

$$$$


definition_checksum: 1233868c653d4d5bd31a850f582d21bd
format: sdf
definition:
  Mrv0541 02231217582D          

 11  7  0  0  0  0            999 V2000
    4.0507    4.2545    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.3362    4.6670    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.7652    4.6670    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.4080    0.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04874

> <SMILES>
N.[Cl-].[Cl-].[Pt++].CC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N.2ClH.H3N.Pt/c1-6-4-2-3-5-7-6;;;;/h2-5H,1H3;2*1H;1H3;/q;;;;+2/p-2

> <INCHI_KEY>
InChIKey=IIMIOEBMYPRQGU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.38540127893755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
374.986878193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10Cl2N2Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(2+) ion 2-methylpyridine amine dichloride

> <JCHEM_LOGP>
0.8869435579999998

> <JCHEM_MASS>
376.147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8116853236678585

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.4926

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
platinum(2+) picoline amine dichloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04874

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Picoplatin

$$$$


definition_checksum: df974a32f495776416619ced11b72174
format: sdf
definition:
  Mrv0541 02231217582D          

 38 42  0  0  1  0            999 V2000
    6.3494   -2.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   -1.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -4.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    2.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7211    1.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7524   -1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1245   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -2.7423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7465   -2.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0000   -3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    2.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    3.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4733    3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938    4.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
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 24  5  1  6  0  0  0
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  8  9  1  0  0  0  0
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 10 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 33 37  1  0  0  0  0
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 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04875

> <SMILES>
CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)C1=NC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1

> <INCHI_KEY>
InChIKey=CXAGHAZMQSCAKJ-WAHHBDPQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.27119123842418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
523.206698307

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-octahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.07043279900000038

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
523.5378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.325534024878309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261165927044845

> <JCHEM_PKA_STRONGEST_BASIC>
1.491009232043322

> <JCHEM_POLAR_SURFACE_AREA>
147.24

> <JCHEM_REFRACTIVITY>
131.0349

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4S,7S)-4-{[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]carbamoyl}-6,10-dioxo-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]isoquinoline-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04875

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pralnacasan

$$$$


definition_checksum: 42c417df2d5449ef2d83e25443d16a86
format: sdf
definition:
  Mrv0541 02231218002D          

 25 28  0  0  0  0            999 V2000
    1.6500   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7934   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
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  3  8  2  0  0  0  0
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  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
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  6  8  1  0  0  0  0
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  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04879

> <SMILES>
ClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)

> <INCHI_KEY>
InChIKey=YCOYDOIWSSHVCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.51945327332947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.098524207

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15ClN4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.151745737333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MASS>
346.813

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.168062932999359

> <JCHEM_PKA_STRONGEST_BASIC>
4.945976780208889

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
100.97560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vatalanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04879

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vatalanib

$$$$


definition_checksum: 7330680bfa42f98ec1fe39b80873376d
format: sdf
definition:
  Mrv0541 02231218002D          

 42 47  0  0  1  0            999 V2000
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    4.5723   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9155    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    3.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04881

> <SMILES>
COC1=CC=CC2=C1NC1=C(C=CC=C1C(=O)NC1=CC=C(CCN3CCC4=CC(OC)=C(OC)C=C4C3)C=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)

> <INCHI_KEY>
InChIKey=OSFCMRGOZNQUSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.42547421929763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
563.242021181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H33N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-9,10-dihydroacridine-4-carboxamide

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.812569417000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
563.6429

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.755908021958938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.0583389156499

> <JCHEM_PKA_STRONGEST_BASIC>
8.351644230536749

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
165.2046999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl}-5-methoxy-9-oxo-10H-acridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04881

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elacridar

> <SALTS>
Elacridar hydrochloride

$$$$


definition_checksum: 05b8e560bf6432909474f54a3b3b748f
format: sdf
definition:
  Mrv0541 02231218002D          

 44 50  0  0  1  0            999 V2000
    4.1571   -0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946   -1.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    1.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -3.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    3.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -0.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    0.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.2366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7989   -0.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3499    0.1616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0384    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948    2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7574    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    3.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
 17  2  1  6  0  0  0
 19  3  1  1  0  0  0
 20  4  1  6  0  0  0
  5 30  1  0  0  0  0
  6 32  2  0  0  0  0
  7 34  2  0  0  0  0
  8 36  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 34  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  1  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 29 38  1  0  0  0  0
 31 39  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 41  2  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04882

> <SMILES>
OCC(CO)NN1C(=O)C2=C3C(NC4=C3C=CC(O)=C4)=C3N(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4=C(C=CC(O)=C4)C3=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29?/m1/s1

> <INCHI_KEY>
InChIKey=QMVPQBFHUJZJCS-AKGYMOPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
61.16674732201152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
608.175457758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H28N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.2619505233333337

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
608.5528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.425774716065808

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816473224848831

> <JCHEM_PKA_STRONGEST_BASIC>
2.440102275992942

> <JCHEM_POLAR_SURFACE_AREA>
241.19999999999996

> <JCHEM_REFRACTIVITY>
161.73019999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[(1,3-dihydroxypropan-2-yl)amino]-6,20-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04882

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edotecarin

> <SYNONYMS>
Edotecarinum

$$$$


definition_checksum: 285e0343809a397854c5277519b9b1cf
format: sdf
definition:
  Mrv0541 02231218002D          

 30 32  0  0  1  0            999 V2000
    3.3810    0.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0791   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04883

> <SMILES>
COC1=CC(OC)=NC(O[C@H](C(O)=O)C(OC)(C2=CC=CC=C2)C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=FEJVSJIALLTFRP-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17744544419778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
410.147786446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.381149241666668

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
410.4199

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.952562618204613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2004903923872816

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16729172095206402

> <JCHEM_POLAR_SURFACE_AREA>
100

> <JCHEM_REFRACTIVITY>
108.54430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darusentan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04883

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Darusentan

$$$$


definition_checksum: 3791d35f6ff4d56a5362eb6f7536f31b
format: sdf
definition:
  Mrv0541 02231218002D          

 23 25  0  0  1  0            999 V2000
    4.5079    0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  3  2  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04884

> <SMILES>
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
InChIKey=USRHYDPUVLEVMC-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99702376155571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
305.177964363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[(1S)-3-(naphthalen-1-yloxy)-1-phenylpropyl]amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.667895755666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
305.4134

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.043594109021287

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
96.13870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapoxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04884

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dapoxetine

> <SYNONYMS>
Dapoxetina; Dapoxetinum

$$$$


definition_checksum: d936d46f6b4ed1a8f9bfd8f7ce173031
format: sdf
definition:
  Mrv0541 02231218002D          

 24 28  0  0  1  0            999 V2000
    1.6375   -0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    2.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.6165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8938   -0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792   -2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04885

> <SMILES>
CC1=NC=CN1C[C@H]1CCC2=C(C3=CC=CC4=C3N2CCC4)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

> <INCHI_KEY>
InChIKey=NCNFDKWULDWJDS-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88080001372228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-12-[(2-methyl-1H-imidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8,10(15)-tetraen-11-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.8344223416666674

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
319.4002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.483548555398329

> <JCHEM_PKA_STRONGEST_BASIC>
7.344313881716269

> <JCHEM_POLAR_SURFACE_AREA>
39.82

> <JCHEM_REFRACTIVITY>
94.69010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilansetron

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04885

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cilansetron

$$$$


definition_checksum: 7ac675b42674acee7237673f41143f1b
format: sdf
definition:
  Mrv0541 02231218002D          

 27 30  0  0  1  0            999 V2000
    3.7637    1.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -1.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102    0.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9045    1.8339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7694    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    1.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   -1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
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  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  1  0  0  0  0
  8 17  1  1  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04886

> <SMILES>
CCCC1=CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C1=C2[C@@H](O)[C@H](C)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1

> <INCHI_KEY>
InChIKey=NIDRYBLTWYFCFV-FMTVUPSXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99482070187777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.178023942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-2-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.7915943689999994

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
370.4388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.625542014318452

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3999879229371084

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
104.10690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calanolide A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04886

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Calanolide A

$$$$


definition_checksum: b3d03ff2934811be239fd9b24faa45e4
format: sdf
definition:
  Mrv0541 02231218002D          

 50 55  0  0  1  0            999 V2000
    9.3861    0.6167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    4.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    4.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7987    1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736   -0.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103    0.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103   -0.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    1.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -3.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    3.5766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6868    4.3613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6117    3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8152    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3847   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8152   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5296   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    2.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    4.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
 18  5  1  6  0  0  0
  5 23  1  0  0  0  0
 24  6  1  6  0  0  0
  7 23  2  0  0  0  0
 10 39  1  0  0  0  0
 10 43  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 40  1  0  0  0  0
 12 44  1  0  0  0  0
 22 13  1  6  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 45  1  0  0  0  0
 15 47  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  1  0  0  0
 17 50  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 42  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04887

> <SMILES>
[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](CC1=CC=C(OCC2=CSC(C)=N2)C=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1

> <INCHI_KEY>
InChIKey=JORVRJNILJXMMG-OLNQLETPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
73.29959142711648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
703.223335927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H41N3O10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl]carbamate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.6991082809999996

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
703.823

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.141914133505747

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183486698386702

> <JCHEM_PKA_STRONGEST_BASIC>
2.604440184925379

> <JCHEM_POLAR_SURFACE_AREA>
154.98000000000002

> <JCHEM_REFRACTIVITY>
173.60979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-4-[N-(2-methylpropyl)2H-1,3-benzodioxole-5-sulfonamido]butan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04887

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brecanavir

$$$$


definition_checksum: 8f54bafa0d22eb31658fa65aefed897c
format: sdf
definition:
  Mrv0541 02231218002D          

 29 33  0  0  0  0            999 V2000
    7.4321   -1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -2.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  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 27  1  0  0  0  0
 26 28  2  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>
DB04888

> <SMILES>
O=C1NC2=C(O1)C(=CC=C2)N1CCN(CC2=CC(=CC=C2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)

> <INCHI_KEY>
InChIKey=CYGODHVAJQTCBG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.090541425976895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[(3-phenylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.507514787228418

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
385.4583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470039732154953

> <JCHEM_PKA_STRONGEST_BASIC>
7.832415709716042

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
116.49170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifeprunox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04888

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bifeprunox

> <SYNONYMS>
Bifeprunoxum

$$$$


definition_checksum: a40fcfb9a91c7313d03613245f46dce4
format: sdf
definition:
  Mrv0541 02231218002D          

 13 15  0  0  1  0            999 V2000
    2.1615   -1.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  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>
DB04889

> <SMILES>
CC1=CC=C(C=C1)C12CC1CNC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3

> <INCHI_KEY>
InChIKey=OFYVIGTWSQPCLF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.700783166507637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
173.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0597962919999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
173.2542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.604646676588363

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.30870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04889

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bicifadine

> <SALTS>
Bicifadine hydrochloride

$$$$


definition_checksum: c58c61d9c52a0b935ef1177f028c5b99
format: sdf
definition:
  Mrv0541 02231218002D          

 30 32  0  0  0  0            999 V2000
   -2.3571    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6427    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8581    1.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8581   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -3.7420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0570   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -3.7420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3425   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -4.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300   -4.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -3.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    1.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1524    2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  1  0  0  0
 14 20  1  1  0  0  0
 16 21  1  6  0  0  0
 14 22  1  6  0  0  0
  5 23  1  6  0  0  0
  7 24  1  6  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  1  0  0  0
  6 29  1  1  0  0  0
 25 30  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04891

> <SMILES>
CC[C@@](C)([H])[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@](O)([H])C(=C)[C@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

> <INCHI_KEY>
InChIKey=QSLUXQQUPXBIHH-YHSKWIAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65694219483492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.271530396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.429832056333334

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
344.5307

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.881605669087872

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.19136796883388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0208251303286344

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
106.2344

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04891

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Becocalcidiol

> <BRANDS>
Asord

$$$$


definition_checksum: 590b1920d650e47faf2048862cdd4cb9
format: sdf
definition:
  Mrv0541 02231218002D          

 26 29  0  0  1  0            999 V2000
    4.9258   -0.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    0.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469   -1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2297    0.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -1.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4847   -0.7238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0727   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8928   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9320   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7146    0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191   -0.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  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  9  1  0  0  0  0
  6 12  1  6  0  0  0
  7 26  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04892

> <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC3=CC=CC=C3)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1

> <INCHI_KEY>
InChIKey=PBHFNBQPZCRWQP-QUCCMNQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.08679983197669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
337.179026995

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-phenylcarbamate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.250101519

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
337.4155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859102064672115

> <JCHEM_PKA_STRONGEST_BASIC>
6.582511444360409

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
99.95520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,8aR)-1,3a,8-trimethyl-2H,3H,8aH-pyrrolo[2,3-b]indol-5-yl N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04892

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phenserine

$$$$


definition_checksum: 1777fb24bbfc0b76cc9c4c1191b74b4f
format: sdf
definition:
  Mrv0541 02231218002D          

 29 32  0  0  1  0            999 V2000
    9.6032   -1.0784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7910   -2.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -1.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -1.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053   -0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  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 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04903

> <SMILES>
CC(C)CCC(=O)CC1N(C(=O)C2=CC=CC=C12)C1=NC2=C(C=CC(Cl)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3

> <INCHI_KEY>
InChIKey=HIUPRQPBWVEQJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22588589737218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
407.14005467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(7-chloro-1,8-naphthyridin-2-yl)-3-(5-methyl-2-oxohexyl)-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.345171068333334

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
407.893

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.388164627443896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.591159451647397

> <JCHEM_POLAR_SURFACE_AREA>
63.160000000000004

> <JCHEM_REFRACTIVITY>
115.16160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pagoclone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04903

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pagoclone

$$$$


definition_checksum: 12dad533df6de9b20ef70b1d1f941deb
format: sdf
definition:
  Mrv0541 02231218002D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04905

> <SMILES>
CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3

> <INCHI_KEY>
InChIKey=NFIXBCVWIPOYCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95343679937772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
283.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-benzylphenoxy)ethyl]diethylamine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.639629009

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
283.4079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.329765510721165

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.77470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(4-benzylphenoxy)ethyl]diethylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04905

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tesmilifene

$$$$


definition_checksum: 7ebe9b3a50875aa1d11a65ff06de9786
format: sdf
definition:
  Mrv0541 02231218002D          

 28 31  0  0  0  0            999 V2000
    7.6491    3.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6265    3.2812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9894    2.3038    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -2.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -0.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04908

> <SMILES>
FC(F)(F)C1=CC(=CC=C1)N1CCN(CCN2C(=O)NC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)

> <INCHI_KEY>
InChIKey=PPRRDFIXUUSXRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69439137259429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
390.166745929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.8251415389999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
390.4021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.910018203136506

> <JCHEM_PKA_STRONGEST_BASIC>
7.031385381184146

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
103.65210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flibanserin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04908

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Flibanserin

$$$$


definition_checksum: 7af5d92dad54115c09195c6a867fbe90
format: sdf
definition:
  Mrv0541 02231218002D          

 25 26  0  0  0  0            999 V2000
    4.5080    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.1081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04909

> <SMILES>
CCN(CC)CCCCCCNC1=CC(OC)=CC2=C(C)C=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

> <INCHI_KEY>
InChIKey=RVAKDGYPIVSYEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87833815674553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.262362693

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl({6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl})amine

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.158148894

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
343.5062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.887676187918558

> <JCHEM_PKA_STRONGEST_BASIC>
10.326402155014273

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
107.9058

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl({6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl})amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04909

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sitamaquine

$$$$


definition_checksum: 18bd636dd34f0457eecc7f2c1c815060
format: sdf
definition:
  Mrv0541 02231218002D          

 18 19  0  0  0  0            999 V2000
    3.7935    0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04910

> <SMILES>
CCCOC1=CC2=C(C=C1)N=C(NC(=O)OC)N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
InChIKey=RAOCRURYZCVHMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.97615980127702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-propoxy-1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.522414591333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
249.2658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946273238608427

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.644972089169231

> <JCHEM_PKA_STRONGEST_BASIC>
4.5574244372555786

> <JCHEM_POLAR_SURFACE_AREA>
76.24000000000001

> <JCHEM_REFRACTIVITY>
66.6642

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxibendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04910

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oxibendazole

> <SYNONYMS>
Oxibendazolo; Oxibendazolum

$$$$


definition_checksum: a1ee0b9074a9d4efc5159c38467193fd
format: sdf
definition:
  Mrv0541 02231218012D          

128140  0  0  1  0            999 V2000
    7.2117    0.3661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9275    0.3661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    7.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053    1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    5.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4124    0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659    3.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0696    0.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -1.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -1.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855    1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -3.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541   -4.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -5.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -6.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9399   -1.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -7.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04911

> <SMILES>
[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)C4=CC(Cl)=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=C(Cl)C=C7)[C@@H](O)[C@H](C)O6)C(OC6=C(Cl)C=C(C=C6)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C=C4)C1=CC(=C(O)C=C1)C1=C(C=C(O)C=C1O)[C@H](NC2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1

> <INCHI_KEY>
InChIKey=VHFGEBVPHAGQPI-LXKZPTCJSA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
176.06037619926417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
1790.564106447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C86H97Cl3N10O26

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-({[4-(4-chlorophenyl)phenyl]methyl}amino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
-0.09366677420680275

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
1793.101

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.687278239616507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9777295769888656

> <JCHEM_PKA_STRONGEST_BASIC>
10.075006549149062

> <JCHEM_POLAR_SURFACE_AREA>
560.9799999999998

> <JCHEM_REFRACTIVITY>
441.59129999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-5,15-dichloro-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-({[4-(4-chlorophenyl)phenyl]methyl}amino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04911

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oritavancin

$$$$


definition_checksum: a0d7f2c916b637f5400c4d947b78e58a
format: sdf
definition:
  Mrv0541 02231218012D          

 18 20  0  0  0  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04915

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2

> <INCHI_KEY>
InChIKey=ZZUBHVMHNVYXRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.756737617232453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2H-chromen-7-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.0854854593333334

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
240.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.744704936634179

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.129510041711825

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8914805968695

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
69.73320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idronoxil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04915

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phenoxodiol

$$$$


