# compounds

name: 1019
definition_checksum: 2ca29c7431e612d04cb1ee2e56925b55
format: sdf
definition:
1019
  Mrv0541 02231215112D          

 11 10  0  0  1  0            999 V2000
    4.5079    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    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 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01019

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1

> <INCHI_KEY>
InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.731475644932274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.129002798

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H17N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(trimethylazaniumyl)propan-2-yl carbamate

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-4.138114261471746

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
161.2221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.34062327414853

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
54.441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bethanechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01019

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bethanechol

> <SYNONYMS>
Amidopropyldimethylbetaine; carbamoyl-β-methylcholine; carbamyl-β-methylcholine

> <BRANDS>
Duvoid; Myotonachol; Myotonine; Urecholine; Uro-Carb

> <SALTS>
Bethanechol Chloride

$$$$


name: 1020
definition_checksum: 36b0c72f9fd86c5e2afbbde4645d16da
format: sdf
definition:
1020
  Mrv0541 02231215112D          

 15 16  0  0  1  0            999 V2000
    3.2642   -1.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.9810    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6501    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    1.1963    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.0149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0488   -0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2642    0.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8296   -1.0913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7792   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    0.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01020

> <SMILES>
[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.85213163448809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
191.042987025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6S,6aR)-6-hydroxy-hexahydrofuro[3,2-b]furan-3-yl nitrate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.4816601490000001

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MASS>
191.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.335234173575063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526968572478266

> <JCHEM_POLAR_SURFACE_AREA>
93.74000000000001

> <JCHEM_REFRACTIVITY>
38.077400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosorbide mononitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01020

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isosorbide Mononitrate

> <SYNONYMS>
Isosorbidi Mononitras; Mononitrate d'Isosorbide; Mononitrato de Isosorbida; Monosorbitrate

> <BRANDS>
Chemydur; Corangin; Dilatrate; Duride; Elantan; Etimonis; Imdur; Imodur; Imtrate; Ismexin; Ismo; Ismox; Isomon; Isomonit; Isonorm; Medocor; Monicor; Monit; Mono Corax; Mono Mack; Monocedocard; Monoclair; Monocord; Monodur Durules; Monoket; Monolong; Monomax; Mononit; Monopront; Monosorb; Monosordil; Monotrate; Nitramin; Olicard; Olicardin; Orasorbil; Pertil; Plodin; Promocard; Sigacora; Solotrate; Sorbimon; Turimonit; Uniket; Vasdilat

$$$$


name: 1021
definition_checksum: 86c346b445e839f247519a9d8cc6c06c
format: sdf
definition:
1021
  Mrv0541 02231215112D          

 20 21  0  0  1  0            999 V2000
    2.3641    1.7106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7049    0.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7049   -0.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -1.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  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
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01021

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

> <INCHI_KEY>
InChIKey=LMJSLTNSBFUCMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.970887949352836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
378.90218026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8Cl3N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.9733494586666664

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
380.656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80221331927889

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.322179814553696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055106429314077

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
77.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichlormethiazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01021

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trichlormethiazide

> <BRANDS>
Anistadin; Carvacron; Diu-Hydrin; Diurese; Fluitran; Kubacron; Metahydrin; Naqua

$$$$


definition_checksum: 4559e68e15a43481b092d14c1cad5bb5
format: sdf
definition:
  Mrv0541 02231215112D          

 33 34  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  2  0  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7 13  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 33  1  0  0  0  0
  6 10  2  0  0  0  0
  8 10  1  0  0  0  0
 13 32  1  0  0  0  0
 32 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01022

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=MBWXNTAXLNYFJB-NKFFZRIASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91654646502195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
450.349780716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H46O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MASS>
450.6957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytonadione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01022

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phylloquinone

> <SYNONYMS>
2-Methyl-3-phytyl-1,4-naphthoquinone; 3-Phytylmenadione; alpha-Phylloquinone; Phyllochinon; Phylloquinone; Phythyl-menadion; Phytomenadione; Phytonadione; Phytylmenadione; trans-Phylloquinone; Vitamin K1; α-phylloquinone

> <BRANDS>
Aqua-Mephyton; Konakion; Mephyton

$$$$


name: 1023
definition_checksum: 9c06a557c8b9f2b79f201d0b755ac47b
format: sdf
definition:
1023
  Mrv0541 02231215112D          

 25 26  0  0  1  0            999 V2000
    6.7495    1.2240    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8068    0.0000 N   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
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    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
    4.5080   -1.3943    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
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    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
    6.6515   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0808    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
    5.9370    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    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 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01023

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0448456046199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.069113515

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19Cl2NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.4404073996666664

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
384.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.38827273418849

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
99.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felodipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01023

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Felodipine

> <SYNONYMS>
Felodipina; Felodipine; Felodipinum

> <BRANDS>
Felodur ER; Felogard; Penedil; Plendil; Plendil Depottab; Plendil ER; Plendil Retard; Renedil; Splendil

$$$$


name: 1024
definition_checksum: 47f53a08542959567c7e1b87b34be6bc
format: sdf
definition:
1024
  Mrv0541 02231215112D          

 23 24  0  0  0  0            999 V2000
    9.7855   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 16  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01024

> <SMILES>
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

> <INCHI_KEY>
InChIKey=HPNSFSBZBAHARI-RUDMXATFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94778056662982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.125988372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.5275974476666656

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
320.3371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.758773469703659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.574787977255424

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068194505368491

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
85.2334

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mycophenolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01024

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mycophenolic acid

$$$$


name: 1025
definition_checksum: 75ed73dd7cf3ee0d1e7d8900df735ed5
format: sdf
definition:
1025
  Mrv0541 02231215112D          

 22 24  0  0  0  0            999 V2000
    5.2784   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875    1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067    0.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   -1.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -1.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303    0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907    0.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  4 22  2  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01025

> <SMILES>
CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)

> <INCHI_KEY>
InChIKey=SGRYPYWGNKJSDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82499978886283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-5-oxo-7-(propan-2-yl)-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.6545489580000003

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
298.2934

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303939649642112

> <JCHEM_PKA_STRONGEST_BASIC>
0.874259879101479

> <JCHEM_POLAR_SURFACE_AREA>
102.51

> <JCHEM_REFRACTIVITY>
81.4338

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amlexanox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01025

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amlexanox

> <SYNONYMS>
Amlexanox; Amlexanoxo; Amlexanoxum

> <BRANDS>
Aphthasol; Elics; OraDisc A; Solfa

$$$$


definition_checksum: ea02d89a12b1c84f47a4d84de65233aa
format: sdf
definition:
  Mrv0541 04191212162D          

 36 40  0  0  0  0            999 V2000
   -0.7145    0.4125    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   -0.4125    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   -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
    4.8339    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2628    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9772    1.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    2.2119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8350    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1575    0.0000 O   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
   -1.4290    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -3.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  1  1  0  0  0  0
 28  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  2  0  0  0  0
  6  3  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 17 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 16  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 26 23  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  0  0  0  0
 31 35  1  0  0  0  0
 32 35  1  0  0  0  0
 32 33  2  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01026

> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

> <INCHI_KEY>
InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.825017660667164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
530.148760818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28Cl2N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.191597861333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
531.431

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.746571393297444

> <JCHEM_POLAR_SURFACE_AREA>
69.06

> <JCHEM_REFRACTIVITY>
138.0672

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketoconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01026

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ketoconazole

> <SYNONYMS>
Ketoconazol; Ketoconazole; Ketoconazolum

> <BRANDS>
Extina; Fungarest; Fungoral; Ketodan; Ketoderm; Ketoisdin; Ketozole; Nizoral; Nizoral Cream; Nizoral Shampoo; Orifungal; Orifungal M; Panfungol; Xolegel

$$$$


name: 1028
definition_checksum: dd35b8b9508f82c713d0927676749497
format: sdf
definition:
1028
  Mrv0541 02231215112D          

  8  7  0  0  0  0            999 V2000
    4.5080   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01028

> <SMILES>
COC(F)(F)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

> <INCHI_KEY>
InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.460974551087322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
163.960726574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2F2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-1,1-difluoro-1-methoxyethane

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.305878239333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
164.966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.525713698322523

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
27.974999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyflurane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01028

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methoxyflurane

> <SYNONYMS>
Methoxyfluranum; Metoxiflurano

> <BRANDS>
Penthrane

$$$$


name: 1029
definition_checksum: 23d0194a6492bc1f0ccf0da39d0db883
format: sdf
definition:
1029
  Mrv0541 02231215112D          

 32 36  0  0  0  0            999 V2000
    2.6582   -2.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -2.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -1.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    3.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    3.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  2  0  0  0  0
  5  7  2  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01029

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

> <INCHI_KEY>
InChIKey=YOSHYTLCDANDAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58732346937174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
428.232459548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1,3-diazaspiro[4.4]non-1-en-4-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.495261916666666

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
428.5294

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399455602678195

> <JCHEM_PKA_STRONGEST_BASIC>
4.116176027401369

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
136.71609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
irbesartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01029

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Irbesartan

> <SYNONYMS>
Irbesartan

> <BRANDS>
Avapro

$$$$


name: 1030
definition_checksum: 4d451badc1c3afdfd7e4f5e940c8de33
format: sdf
definition:
1030
  Mrv0541 02231215112D          

 31 35  0  0  1  0            999 V2000
    5.5924    3.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    1.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    2.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    3.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -3.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044   -0.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    2.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5793    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3366    3.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -2.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  9  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 18 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 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>
DB01030

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC(O)=C4CN(C)C)N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1

> <INCHI_KEY>
InChIKey=UCFGDBYHRUNTLO-QHCPKHFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.85931866430069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
421.163770861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-0.35709507722102324

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
421.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.71625075471723

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.003999445526812

> <JCHEM_PKA_STRONGEST_BASIC>
9.826297371129254

> <JCHEM_POLAR_SURFACE_AREA>
103.19999999999999

> <JCHEM_REFRACTIVITY>
115.0161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topotecan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01030

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Topotecan

> <SYNONYMS>
Topotecane; Topotecanum

> <BRANDS>
Hycamtin

> <SALTS>
Topotecan Hydrochloride

$$$$


name: 1031
definition_checksum: 553047557e7c84c982a95729dcb63bef
format: sdf
definition:
1031
  Mrv0541 02231215112D          

 12 12  0  0  0  0            999 V2000
    3.1433    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01031

> <SMILES>
NC(=O)OC1(CCCCC1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

> <INCHI_KEY>
InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.726913510740403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
167.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethynylcyclohexyl carbamate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5401250993333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
167.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.371112584590886

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
44.573499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethinamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01031

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Ethinamate

> <BRANDS>
Valamin; Valmid

$$$$


name: 1032
definition_checksum: 01bc7825fa099837d9f4cbb0e87fd21e
format: sdf
definition:
1032
  Mrv0541 02231215112D          

 19 19  0  0  0  0            999 V2000
    3.0791    0.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  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
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 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
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01032

> <SMILES>
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

> <INCHI_KEY>
InChIKey=DBABZHXKTCFAPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.963000414702236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
285.103478791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylsulfamoyl)benzoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.442872324333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
285.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.534349644303132

> <JCHEM_POLAR_SURFACE_AREA>
74.67999999999999

> <JCHEM_REFRACTIVITY>
73.8107

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
probenecid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01032

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Probenecid

> <BRANDS>
Benecid; Benemid; Benuryl; Probalan; Probecid; Proben

$$$$


name: 1033
definition_checksum: d06c118a17bf10942765f37dbf8b90d2
format: sdf
definition:
1033
  Mrv0541 02231215112D          

 10 11  0  0  0  0            999 V2000
    2.3644    1.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01033

> <SMILES>
S=C1N=CNC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.036474572890043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.015666838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydro-3H-purine-6-thione

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.1217891910000001

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
152.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.690559571490885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498601759494395

> <JCHEM_PKA_STRONGEST_BASIC>
2.9945490902622196

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
43.60269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercaptopurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01033

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mercaptopurine

> <SYNONYMS>
6 MP; 6-Mercaptopurine; 6-MP; 6-Thioxopurine; Mercapurin

> <BRANDS>
Leukerin; Purinethol

> <SALTS>
Mercaptopurine monohydrate

$$$$


name: 1034
definition_checksum: 9dec475f8b00621b446f21ac1b98b8c2
format: sdf
definition:
1034
  Mrv0541 02231215112D          

 16 16  0  0  1  0            999 V2000
    3.9345    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    0.2615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774   -0.1510    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  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  9  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01034

> <SMILES>
CC=CCC=CCCC(=O)[C@H]1O[C@H]1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

> <INCHI_KEY>
InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.901511054240988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
223.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-(nona-4,7-dienoyl)oxirane-2-carboxamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.4996911163333335

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
223.2683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68536616192688

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15640801160168

> <JCHEM_PKA_STRONGEST_BASIC>
-4.324867253494774

> <JCHEM_POLAR_SURFACE_AREA>
72.69

> <JCHEM_REFRACTIVITY>
62.5427

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-(nona-4,7-dienoyl)oxirane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01034

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cerulenin

$$$$


name: 1035
definition_checksum: cabb555e8e335780b7ae8a96863ce01f
format: sdf
definition:
1035
  Mrv0541 02231215112D          

 17 17  0  0  0  0            999 V2000
    1.6500    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01035

> <SMILES>
CCN(CC)CCNC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

> <INCHI_KEY>
InChIKey=REQCZEXYDRLIBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.685029346227658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
235.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[2-(diethylamino)ethyl]benzamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
0.9508966536666662

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
235.3253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.751574908923946

> <JCHEM_PKA_STRONGEST_BASIC>
9.044348080073618

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
72.24980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
procainamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01035

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procainamide

> <SYNONYMS>
p-Amino-N-(2-diethylaminoethyl)benzamide; p-Aminobenzoic diethylaminoethylamide

> <BRANDS>
Biocoryl; Procan; Procanbid; Pronestyl

> <SALTS>
Procainamide Hydrochloride

$$$$


definition_checksum: 3c88cb94229c4b136aabab70bddd1baa
format: sdf
definition:
  Mrv0541 04191212162D          

 24 25  0  0  0  0            999 V2000
   -3.2411    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0977    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01036

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

> <INCHI_KEY>
InChIKey=OOGJQPCLVADCPB-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.272359818256575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.1164088838636275

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
325.4876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279249529049775

> <JCHEM_PKA_STRONGEST_BASIC>
11.014840503542468

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
103.95720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-tolterodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01036

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tolterodine

> <SYNONYMS>
(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol; (+)-Tolterodine; Tolterodina; Tolterodinum

> <BRANDS>
Detrol; Detrusitol

> <SALTS>
Tolterodine Tartrate

$$$$


definition_checksum: 783f39cd84425c236099d2df988359d6
format: sdf
definition:
  Mrv0541 04191212162D          

 14 14  0  0  0  0            999 V2000
   -1.7813   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766   -2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -2.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01037

> <SMILES>
CC(CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3

> <INCHI_KEY>
InChIKey=MEZLKOACVSPNER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482752846053963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
187.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
187.2808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.35470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(1-phenylpropan-2-yl)prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01037

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Selegiline

> <SYNONYMS>
(−)-selegiline; L-Deprenalin; Selegilina; Selegilinum

> <BRANDS>
Carbex; Eldepryl; EmSam; Jumex; Zelapar

> <SALTS>
Selegeline Hydrochloride

$$$$


name: 1039
definition_checksum: a45ba5538ef998b1b3b2586d92b1f06f
format: sdf
definition:
1039
  Mrv0541 02231215112D          

 25 26  0  0  0  0            999 V2000
    7.3659    3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 O   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
    4.2060   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.7293    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   -3.0938    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    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
    4.5080    1.4438    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
    1.6500   -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
    4.5080    2.2688    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    3.5063    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
    5.9370    3.9188    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
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  2  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
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 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>
DB01039

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

> <INCHI_KEY>
InChIKey=YMTINGFKWWXKFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.154697685973055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
360.112836867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21ClO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-{4-[(4-chlorophenyl)carbonyl]phenoxy}-2-methylpropanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.277762736

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
360.831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.930127269600433

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.1298

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenofibrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01039

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fenofibrate

> <SYNONYMS>
Fenofibrato; Fenofibratum; Fenofibric acid; Finofibrate; FNF

> <BRANDS>
Antara; Fenogal; Fenoglide; FIBRICOR; Lipanthyl; Lipidil; Lipofen; Lofibra; TriCor; Triglide; Trilipix

$$$$


name: 1040
definition_checksum: 74a15c6020799796106c7aaad408601c
format: sdf
definition:
1040
  Mrv0541 02231215122D          

 35 34  0  0  0  0            999 V2000
    5.8369    5.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    2.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    5.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    6.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    3.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    5.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    6.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    2.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    3.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    8.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    8.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    6.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    3.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 32  1  0  0  0  0
  3 25  2  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 12 30  1  0  0  0  0
 13 30  1  0  0  0  0
 14 33  1  0  0  0  0
 15 33  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  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 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01040

> <SMILES>
OCCS(O)(=O)=O.OCCS(O)(=O)=O.NC(N)=C1C=CC(=C\C=C2\C=CC(=CC2=O)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O.2C2H6O4S/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21;2*3-1-2-7(4,5)6/h1-9H,17-18H2,(H3,19,20);2*3H,1-2H2,(H,4,5,6)/b11-4-;;

> <INCHI_KEY>
InChIKey=VIDDZUWWPMDEHU-LTTFOTGMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.933066264737434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
532.129769894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N4O9S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(2-hydroxyethane-1-sulfonic acid)

> <JCHEM_LOGP>
-0.07062753766666668

> <JCHEM_MASS>
532.588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.077364198180115

> <JCHEM_POLAR_SURFACE_AREA>
118.97999999999999

> <JCHEM_REFRACTIVITY>
110.65610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-3-oxocyclohexa-1,5-diene-1-carboximidamide; bis(isethionic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01040

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydroxystilbamidine Isethionate

> <BRANDS>
Hydroxystilbamidin lsethionate

$$$$


name: 1041
definition_checksum: 4ef3358875cd1d346d8f8871de81c2e9
format: sdf
definition:
1041
  Mrv0541 02231215122D          

 19 21  0  0  1  0            999 V2000
    5.1662   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    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
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    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
    2.3645    0.8250    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  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
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01041

> <SMILES>
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

> <INCHI_KEY>
InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.42456996837572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
258.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.01570735600000027

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
258.2295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74270753163753

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593278965606643

> <JCHEM_PKA_STRONGEST_BASIC>
-6.448342644269868

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
64.32480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thalidomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01041

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Thalidomide

> <SYNONYMS>
(±)-N-(2,6-dioxo-3-piperidyl)phthalimide; (±)-thalidomide; 1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline; 2,6-dioxo-3-phthalimidopiperidine; N-(2,6-dioxo-3-piperidyl)phthalimide; N-Phthaloylglutamimide; N-Phthalylglutamic acid imide; Pro-ban M; α-(N-phthalimido)glutarimide; α-N-phthalylglutaramide; α-phthalimidoglutarimide

> <BRANDS>
Contergan; Distaval; K-17; Sedalis; Softenon; Talimol; Thaled; Thalomid

$$$$


definition_checksum: b07dcb76ff92ba10bd5eccd50571e02d
format: sdf
definition:
  Mrv0541 04191212162D          

 19 19  0  0  1  0            999 V2000
   12.3674  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542  -12.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805  -12.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -11.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542  -13.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972  -12.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805  -11.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7937  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2200  -11.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9366  -11.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2200  -12.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6463  -11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366  -10.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9357  -11.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137  -11.3068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3791  -14.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793  -15.0110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  8  9  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01042

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=SGDBTWWWUNNDEQ-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.383697992820657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.074533244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanoic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.25219622473316816

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
305.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884430296765705

> <JCHEM_PKA_STRONGEST_BASIC>
9.512487752295659

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
78.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melphalan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01042

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Melphalan

> <SYNONYMS>
L-PAM; L-Phenylalanine mustard; L-Sarcolysine; p-Bis(beta-chloroethyl)aminophenylalanine; p-N,N-bis(2-chloroethyl)amino-L-phenylalanine; Phenylalanine mustard; Phenylalanine nitrogen mustard

> <BRANDS>
Alkeran

> <SALTS>
Melphalan hydrochloride

$$$$


name: 1043
definition_checksum: 93224e8eed6a0e17b53cbe3961441195
format: sdf
definition:
1043
  Mrv0541 02231215122D          

 13 15  0  0  1  0            999 V2000
    2.5024   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01043

> <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

> <INCHI_KEY>
InChIKey=BUGYDGFZZOZRHP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82219397479082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.167399677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyladamantan-1-amine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.066041788333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
179.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.696071905405688

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.4858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
memantine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01043

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Memantine

> <SYNONYMS>
Memantina; Memantine; Memantinum

> <BRANDS>
Abixa; Akatinol; Axura; Ebixa; Memox; Namenda

> <SALTS>
Memantine Hydrochloride

$$$$


name: 1044
definition_checksum: 74f0e60d1ee6869f3ea800ba49f6648b
format: sdf
definition:
1044
  Mrv0541 02231215122D          

 27 30  0  0  1  0            999 V2000
    3.7935    1.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -0.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692   -2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  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 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01044

> <SMILES>
COC1=C2N(C=C(C(O)=O)C(=O)C2=CC(F)=C1N1CCNC(C)C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

> <INCHI_KEY>
InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.29354073254589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
375.159434412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22FN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.5803196184255874

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
375.3941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.68533412718849

> <JCHEM_PKA_STRONGEST_BASIC>
8.728713815033682

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
98.82140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gatifloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01044

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gatifloxacin

> <BRANDS>
ZYMAXID

$$$$


definition_checksum: d2723e0681d85404307bd0634adb0d37
format: sdf
definition:
  Mrv0541 04191212162D          

 59 63  0  0  0  0            999 V2000
    1.0895   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -1.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907   -2.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7684   -1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8039    0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3750    0.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3750   -2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -3.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7684   -0.5562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4829   -0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7684    1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    1.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0540    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    1.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0540    2.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    2.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3750    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0895    1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    2.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8039    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039   -2.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27 29  2  0  0  0  0
 27  1  1  0  0  0  0
 29  3  1  0  0  0  0
  4  2  1  0  0  0  0
 25  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2 58  2  0  0  0  0
 25 15  1  0  0  0  0
 58  5  1  0  0  0  0
  5 15  2  0  0  0  0
  3 31  1  0  0  0  0
  3  4  2  0  0  0  0
  4 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 31  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 23 56  1  0  0  0  0
 56 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 54  1  0  0  0  0
 54 52  1  0  0  0  0
 52 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48 46  1  0  0  0  0
 46 41  1  0  0  0  0
 41 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 34 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  6  0  0  0
 36 37  1  6  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 41 42  1  1  0  0  0
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 44 43  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  1  0  0  0
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 50 51  1  6  0  0  0
 52 53  1  6  0  0  0
 54 55  1  1  0  0  0
 56 57  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01045

> <SMILES>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(O)C(\C=N\N4CCN(C)CC4)=C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

> <INCHI_KEY>
InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.457738352645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
822.40512334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H58N4O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-N-(4-methylpiperazin-1-yl)carboximidoyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
2.7698967809531

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
822.9402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.249142706180198

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.898451095989707

> <JCHEM_PKA_STRONGEST_BASIC>
7.531724009298481

> <JCHEM_POLAR_SURFACE_AREA>
220.14999999999995

> <JCHEM_REFRACTIVITY>
225.58280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-N-(4-methylpiperazin-1-yl)carboximidoyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01045

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rifampicin

> <SYNONYMS>
RFP; Rifampin

> <BRANDS>
Rifadin; Rifadine; Rifaldin; Rifoldin; Rimactan; Rimactane; Rofact; Tubocin

> <SALTS>
Rifampicin sodium

$$$$


name: 1046
definition_checksum: 1b4373460a3c26bedebb4e13990c3554
format: sdf
definition:
1046
  Mrv0541 02231215122D          

 29 30  0  0  1  0            999 V2000
    4.1251   -1.2943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430   -2.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -2.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -2.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140    2.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0558    3.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3791   -1.2943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3791   -2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1598   -1.0429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6646   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -2.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9501   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4796    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3505    1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6068    2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
 13  4  1  6  0  0  0
  5 15  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  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 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01046

> <SMILES>
[H][C@@]12CC(=O)[C@@H](CCCCCCC(O)=O)[C@@]1([H])CC[C@@](O)(O2)C(F)(F)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15+,17+,20+/m0/s1

> <INCHI_KEY>
InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51836490961102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
390.221780544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32F2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-octahydrocyclopenta[b]pyran-5-yl]heptanoic acid

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.563896638333332

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
390.4619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.6804921656489

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.304478433584986

> <JCHEM_PKA_STRONGEST_BASIC>
-4.395927408994909

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
95.6009

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lubiprostone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01046

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lubiprostone

$$$$


name: 1047
definition_checksum: 02518a88ed34bd2cb4398e0286d050c5
format: sdf
definition:
1047
  Mrv0541 02231215122D          

 39 43  0  0  1  0            999 V2000
    4.9088    1.3655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -0.6672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9362   -2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -1.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3411   -0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6266   -0.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6637   -0.7851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6266    0.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3294   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5137   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8890    1.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8890   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7701    0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3315   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    1.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -0.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -2.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
 18  5  1  1  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  6  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  1  0  0  0
 13 15  1  0  0  0  0
 13 23  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  1  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  1  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 27 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01047

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1

> <INCHI_KEY>
InChIKey=WJOHZNCJWYWUJD-IUGZLZTKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11980983628406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
494.211609788

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H32F2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.0455239793333324

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
494.5249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.444771252903877

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551527550902229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935718211666384

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
120.5647

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluocinonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01047

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Fluocinonide

> <SYNONYMS>
Fluocinonide; Fluocinonido; Fluocinonidum

> <BRANDS>
Fluonex; Lidex; Lidex-E; Lonide; Lyderm; Metosyn; Topsymin; Topsyn; Vanos

$$$$


definition_checksum: dce3b4dd825f61c72355f2ad9b3347e7
format: sdf
definition:
 
  Mrv0541 02231215122D          
 
 21 24  0  0  1  0            999 V2000
   14.1297   -8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1080   -9.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8416   -8.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4201   -8.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761   -9.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8241  -10.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8162   -7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5984   -8.7882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8916   -9.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6909  -10.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6221   -9.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5879   -7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -9.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4593  -11.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2892  -10.1017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4135   -7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0079   -6.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3617  -10.4173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6374  -11.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5813  -10.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9369  -10.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  5  9  1  0  0  0  0
  8 11  1  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>
DB01048

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)C=C2)C(NC2CC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1

> <INCHI_KEY>
InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.432443470405758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
286.154209228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.38677390133333256

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
286.3323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.707791090804818

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.406517692242982

> <JCHEM_PKA_STRONGEST_BASIC>
5.773719585775946

> <JCHEM_POLAR_SURFACE_AREA>
101.88000000000001

> <JCHEM_REFRACTIVITY>
82.62310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abacavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01048

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Abacavir

> <SYNONYMS>
ABC 

> <BRANDS>
Ziagen

> <SALTS>
Abacavir Sulfate 

$$$$


definition_checksum: ca8248e3b43ca0e3241e102248b5b728
format: sdf
definition:
  Mrv0541 04191212162D          

 47 52  0  0  1  0            999 V2000
    8.6116   -6.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -7.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3260   -8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6154   -4.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7594   -4.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7556   -4.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -4.5076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8661   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -5.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -4.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0862   -4.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -3.7026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6646   -4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -5.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6666   -4.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -5.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958   -6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -5.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -4.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112   -3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3738   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790   -5.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2581   -7.6536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5436   -8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -6.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -6.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
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  1  2  2  0  0  0  0
  8  1  1  0  0  0  0
  2  3  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
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
 15 17  1  1  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 13 19  1  0  0  0  0
  9  4  1  0  0  0  0
 12 20  1  1  0  0  0
 17 21  2  0  0  0  0
  8 11  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 25 34  1  6  0  0  0
 29 35  1  1  0  0  0
 23 36  2  0  0  0  0
 28 37  2  0  0  0  0
 27 38  1  6  0  0  0
 22 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 11 42  1  6  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
A   38
R
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01049

> <SMILES>
CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N5O5.CH4O3S/c1-15(2)28(27(37)34-16(3)26(36)33-10-6-9-23(33)29(34,38)39-28)31-25(35)18-11-20-19-7-5-8-21-24(19)17(13-30-21)12-22(20)32(4)14-18;1-5(2,3)4/h5,7-8,13,15-16,18,20,22-23,30,38H,6,9-12,14H2,1-4H3,(H,31,35);1H3,(H,2,3,4)/t16-,18+,20+,22+,23-,28+,29-;/m0./s1

> <INCHI_KEY>
InChIKey=FQHMMOGHDWAXDI-WUQHHHCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98826077405715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
631.267584003

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H41N5O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-methyl-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_LOGP>
2.171486253058367

> <JCHEM_MASS>
631.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.677656938299661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712773195906788

> <JCHEM_PKA_STRONGEST_BASIC>
8.394779904361013

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
143.66099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01049

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ergoloid mesylate

> <SYNONYMS>
co-dergocrine mesilate; co-dergocrine mesylate; co-dergocrine methanesulfonate; codergocrine mesilate; codergocrine mesylate; codergocrine methanesulfonate; Dihydroergotoxine Mesilate; Dihydroergotoxine Mesylate; dihydroergotoxine methanesulfonate; Dihydroergotoxine Methanesulfonate; dihydroergotoxine methanesulfonates; dihydroergotoxine monomethanesulfonate; dihydrogenated ergot alkaloids; Ergoloid Mesylates; ergoloid methanesulfonate; ergoloid methanesulfonates; hydrogenated ergot alkaloids

> <BRANDS>
Alkergot; Gerimal; Hydergine; Hydergine LC

$$$$


name: 1050
definition_checksum: 8c141eaee8b4aeb9243246c17c8d155d
format: sdf
definition:
1050
  Mrv0541 02231215122D          

 15 15  0  0  1  0            999 V2000
    3.7934    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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>
DB01050

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.761548886595566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-methylpropyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
206.2808

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-ibuprofen

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01050

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ibuprofen

> <SYNONYMS>
Ibuprophen; P-Isobutylhydratropic Acid; Para-Isobutylhydratropic Acid

> <BRANDS>
Act-3; Actiprofen; Adex; Adran; Advil; Advil Liqui-Gels; Aktren; Alges-X; Algoflex; Algofren; Alivium; Artofen; Betagesic; Betaprofen; Bluton; Bonifen; Brufen; Buburone; Bugesic; Buprovil; Burana; Butylenin; Caldolor; Calprofen; Cap-Profen; Children's Advil; Children's Elixsure; Children's Ibuprofen; Children's Motrin; Dalsy; Dismenol; Diverin; Dolgirid; Dolgit; Dolofort; Doloraz; Dolormin; Dorival; Ebufac; EmuProfen; Epobron; Espidifen; Eve; Femadon; Fenbid; Fenpaed; Finalflex; Galprofen; Haltran; Herron Blue; i-profen	; Ibalgin; IBU; Ibu-Attritin; IBU-Ratiopharm; Ibu-Vivimed; Ibuflam; Ibugel; Ibugesic; IbuHEXAL; Ibuleve; Ibum; Ibumax; Ibumetin; Ibumidol; Ibupain; Ibuprocin; Ibuprom; Ibuprosyn; Ibuprox; Ibustar; Ibutid; Ibux; Ibuxin; Inabrin; Inoven; Ipren; Junior Strength Advil; Junior Strength Ibuprofen; Junior Strength Motrin; Kratalgin; Lamidon; Lebrufen; Liptan; Lotem; Medicol; Medipren; Motrin; Mynosedin; Mypaid; Myprodol; Narfen; Naron Ace	; Neobrufen; NeoProfen; Nobfen; Nobgen; Norvectan; Nuprin; Nureflex; Nurofen; Orbifen; Panafen; Pediaprofen; Perifar; Profin; Ranfen; Rapidol; Ratiodolor; Rimafen; Roidenin; Rufen; Salvarina; Seclodin; Solpaflex; Speedpain NANO; Spidifen; Suspren; Tabalon; Tefin; Trendar; Unafen; Upfen; Urem

$$$$


definition_checksum: acf97fe5c83906eabf121e046f3d5f29
format: sdf
definition:
 
  Mrv0541 02231215122D          
 
 44 47  0  0  1  0            999 V2000
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   14.8883   -9.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1700   -7.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6143   -9.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1700   -9.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3782   -8.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3440   -9.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6143  -10.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3044   -9.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339   -8.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0189   -9.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339   -9.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3116   -7.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297   -9.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4405  -10.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1513   -9.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863   -9.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4405  -11.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5934  -11.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8658  -10.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1551  -12.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8658  -13.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4405  -13.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 16 13  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 28 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 24 27  1  0  0  0  0
 32 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01051

> <SMILES>
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

> <INCHI_KEY>
InChIKey=YJQPYGGHQPGBLI-KGSXXDOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
63.97212460401722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
612.231910004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H36N2O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-[(4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.2638111659999995

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
612.6243

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.268239692823842

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.964665408693888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9256041455678363

> <JCHEM_POLAR_SURFACE_AREA>
196.1

> <JCHEM_REFRACTIVITY>
158.24420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01051

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Novobiocin

> <SYNONYMS>
Novobiocina; Novobiocine; Novobiocinum

> <SALTS>
Novobiocin sodium

$$$$


name: 1053
definition_checksum: e4e7dbf88ece67adefce5f0cf4456cb0
format: sdf
definition:
1053
  Mrv0541 02231215122D          

 24 26  0  0  1  0            999 V2000
    7.6201    1.0703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -0.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    1.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    0.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1049    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0036    0.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0036   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
 11  7  1  1  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01053

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.541594084546915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
334.098727764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O4S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
334.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151533

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5292810836901047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.634074595453018

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
84.52780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin G

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01053

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzylpenicillin

> <SYNONYMS>
6-(2-phenylacetamido)penicillanic acid; Benzylpenicillinic acid; PCG; Penicillin G

> <BRANDS>
Pfizerpen

> <SALTS>
Benzylpenicillin potassium; Benzylpenicillin sodium

$$$$


name: 1054
definition_checksum: 90f9dfc905a65f0799e102f9e2cb7580
format: sdf
definition:
1054
  Mrv0541 02231215122D          

 26 27  0  0  1  0            999 V2000
    3.0791   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9058    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  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 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01054

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=PVHUJELLJLJGLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24557809977051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.132136382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.1723022363333335

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
360.3612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.427783534259182

> <JCHEM_POLAR_SURFACE_AREA>
110.45000000000002

> <JCHEM_REFRACTIVITY>
96.91329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrendipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01054

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nitrendipine

> <SYNONYMS>
Nitrendipino; Nitrendipinum

> <BRANDS>
Bayotensin; Baypress; Deiten; Nidrel; Nitrepin; Nitrezic

$$$$


name: 1055
definition_checksum: 9359d8d9a451fad7863c4cc9963b7ad6
format: sdf
definition:
1055
  Mrv0541 02231215122D          

 14 14  0  0  1  0            999 V2000
    2.0930    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01055

> <SMILES>
N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.20032148272685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
198.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.9592000692311604

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
198.176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.58274729332331

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.935149912523551

> <JCHEM_PKA_STRONGEST_BASIC>
8.884676445822928

> <JCHEM_POLAR_SURFACE_AREA>
103.85999999999999

> <JCHEM_REFRACTIVITY>
48.6582

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mimosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01055

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mimosine

$$$$


name: 1056
definition_checksum: a6481b9211adf276caa28b5e9e06f389
format: sdf
definition:
1056
  Mrv0541 02231215122D          

 14 14  0  0  1  0            999 V2000
    4.5080    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01056

> <SMILES>
CC(N)C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)

> <INCHI_KEY>
InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.59443600616325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,6-dimethylphenyl)propanamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.882433361666667

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
192.2575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.653853954939184

> <JCHEM_PKA_STRONGEST_BASIC>
8.227442379036676

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
58.857000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocainide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01056

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tocainide

> <SYNONYMS>
Tocainida; Tocainidum

$$$$


name: 1057
definition_checksum: 6de083a406ef6084a3b2ca977f53c273
format: sdf
definition:
1057
  Mrv0541 02231215122D          

 15 14  0  0  0  0            999 V2000
    3.3008    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.1574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.1574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7298    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4 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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01057

> <SMILES>
CCOP(=O)(OCC)SCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1

> <INCHI_KEY>
InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.65124589853474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
256.113625809

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H23NO3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl {[2-(trimethylazaniumyl)ethyl]sulfanyl}phosphonate

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-3.050055222805079

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
256.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.202808728963555

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
78.138

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl [2-(trimethylaminio)ethyl]sulfanylphosphonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01057

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Echothiophate

> <BRANDS>
Echodide; Phospholine Iodide

$$$$


name: 1058
definition_checksum: e135760b358d49a2a37c63b4680cf53a
format: sdf
definition:
1058
  Mrv0541 02231215122D          

 23 26  0  0  1  0            999 V2000
    3.8014    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  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>
DB01058

> <SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2

> <INCHI_KEY>
InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.839891396778825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
312.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclohexanecarbonyl-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3015625973333336

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MASS>
312.4061

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37823322062147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21911285258106628

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
88.7851

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
praziquantel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01058

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Praziquantel

$$$$


name: 1059
definition_checksum: f5d84f63b000a94de7b99ac28a6faf3d
format: sdf
definition:
1059
  Mrv0541 02231215122D          

 23 25  0  0  0  0            999 V2000
    7.1488    1.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488   -0.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746   -1.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884   -0.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01059

> <SMILES>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
InChIKey=OGJPXUAPXNRGGI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25772973175475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
319.133219662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18FN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.9204895652878727

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
319.3308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.768931328065271

> <JCHEM_PKA_STRONGEST_BASIC>
8.678210463664149

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
85.47680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norfloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01059

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Norfloxacin

$$$$


name: 1060
definition_checksum: a089bed1be8756c5dfe64886997d7c1e
format: sdf
definition:
1060
  Mrv0541 02231215122D          

 26 28  0  0  1  0            999 V2000
    8.7784    0.6772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -0.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813   -2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403   -1.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938   -0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154    2.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9938    0.4223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2633    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7784   -0.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1619    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1619   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307   -0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    1.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4030    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918    1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
 19  9  1  1  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 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>
DB01060

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
InChIKey=LSQZJLSUYDQPKJ-NJBDSQKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52711971930114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
365.104541423

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N3O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-2.310176132597505

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
365.404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.479773257626581

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.23146046520975

> <JCHEM_PKA_STRONGEST_BASIC>
7.429732430412562

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
89.50440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amoxicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01060

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amoxicillin

> <SYNONYMS>
6-(p-hydroxy-α-aminophenylacetamido)penicillanic acid; Amox; Amoxicilina; Amoxicillin anhydrous; Amoxicilline; Amoxicillinum; Amoxycillin; AMPC; p-Hydroxyampicillin; α-amino-p-hydroxybenzylpenicillin

> <BRANDS>
Actimoxi; Amoclen; Amolin; Amopen; Amopenixin; Amoxibiotic; Amoxil; AMPC; Apo-Amoxi; AugmentinXR; Clamoxyl; Dispermox; Efpenix; Flemoxin; Hiconcil; Ibiamox; Imacillin; Larotid; Moxacin; Moxal; Moxatag; Ospamox; Pamoxicillin; Polymox; Trimox; Wymox

> <SALTS>
Amoxicillin sodium; Amoxycillin trihydrate

$$$$


definition_checksum: 9b9225365ff941347cc7f5f3d651c95a
format: sdf
definition:
  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
    0.0000    0.8250    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
    0.0000   -0.8250    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
    2.1434   -2.0625    0.0000 C   0  0  2  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
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7530   -3.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2380   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -4.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -4.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   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   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.8075    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
  8 26  2  0  0  0  0
 10 27  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01061

> <SMILES>
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

> <INCHI_KEY>
InChIKey=JTWOMNBEOCYFNV-NFFDBFGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.021513352290285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
461.136904183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N5O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.3251712750000002

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
461.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.901647305261674

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654855904257

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940777343638934

> <JCHEM_POLAR_SURFACE_AREA>
148.15

> <JCHEM_REFRACTIVITY>
111.71099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-[(2-oxoimidazolidin-1-yl)carbonylamino]-2-phenylacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01061

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azlocillin

> <SYNONYMS>
Azlocilina; Azlocillin; Azlocilline; Azlocillinum

> <BRANDS>
Azlin

> <SALTS>
Azlocillin sodium

$$$$


name: 1062
definition_checksum: 95d7b267cfedbe83ef209094ba9113c4
format: sdf
definition:
1062
  Mrv0541 02231215132D          

 26 27  0  0  1  0            999 V2000
    1.9058    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -2.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  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
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 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 20  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01062

> <SMILES>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

> <INCHI_KEY>
InChIKey=XIQVNETUBQGFHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25337570674593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.230393863

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.438075326666665

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
357.4864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532723093750468

> <JCHEM_PKA_STRONGEST_BASIC>
8.766932159788546

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
105.26230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybutynin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01062

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxybutynin

> <SYNONYMS>
Oxibutinina; Oxybutynine; Oxybutyninum

> <BRANDS>
Ditropan; Gelnique; Lenditro; Lyrinel XL; Oxytrol

> <SALTS>
Oxybutynin Chloride

$$$$


definition_checksum: 4e4096038730ecc85503a73e71479fb6
format: sdf
definition:
  Mrv0541 02231215132D          

 29 32  0  0  0  0            999 V2000
   -0.8484   -0.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.3203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7239   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 26  7  1  0  0  0  0
 25  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 26  2  0  0  0  0
 25 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 22 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01063

> <SMILES>
CC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3

> <INCHI_KEY>
InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67707657970997

> <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-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.6456206516666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
411.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.184498311746577

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.464547169765439

> <JCHEM_PKA_STRONGEST_BASIC>
8.06622490611481

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.69669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetophenazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01063

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetophenazine

> <BRANDS>
Tindal

$$$$


name: 1064
definition_checksum: 1403d97ed576e2e07b347ffd5a900326
format: sdf
definition:
1064
  Mrv0541 02231215132D          

 15 15  0  0  1  0            999 V2000
    2.8075    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01064

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.040744198970902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
211.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24020568214781188

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
211.2576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.65298229511258

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814518857707053

> <JCHEM_PKA_STRONGEST_BASIC>
8.960251879660621

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.39770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoprenaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01064

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoprenaline

> <SYNONYMS>
(±)-isoprenaline; (±)-isoproterenol; Isopropyl noradrenaline; Isoproterenol; N-isopropyl-β-dihydroxyphenyl-β-hydroxyethylamine; N-Isopropylnoradrenaline; N-Isopropylnorepinephrine; α-(isopropylaminomethyl)protocatechuyl alcohol

> <BRANDS>
Isuprel; Medihaler-Iso; Proternol L; Saventrine

> <SALTS>
Isoprenaline Hydrochloride

$$$$


name: 1065
definition_checksum: 7b2c93d8fe99f7d8cfb5e6925c267d29
format: sdf
definition:
1065
  Mrv0541 02231215132D          

 17 18  0  0  0  0            999 V2000
    2.3645   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    1.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 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
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01065

> <SMILES>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

> <INCHI_KEY>
InChIKey=DRLFMBDRBRZALE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.649878848440522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.1476127873333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
232.2783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.5912762017432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.795496949109246

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409484155488886

> <JCHEM_POLAR_SURFACE_AREA>
54.120000000000005

> <JCHEM_REFRACTIVITY>
66.2799

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melatonin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01065

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Melatonin

> <SYNONYMS>
5-methoxy-N-acetyltryptamine; N-[2-(5-methoxyindol-3-yl)ethyl]acetamide; N-Acetyl-5-methoxytryptamine

> <BRANDS>
Circadin; Mela-T; Melatol; Melatonin; Nature'S Harmony; Revital Melatonin; Rx Balance; Sleep Right; Vivitas

$$$$


definition_checksum: 60ba08f85d53df411a3ccfa8634c3b59
format: sdf
definition:
  Mrv0541 04191212162D          

 34 37  0  0  1  0            999 V2000
   10.5351   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -7.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -8.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -8.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -8.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -6.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -8.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -8.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9641   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315   -7.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -6.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -7.1609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2970   -7.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -6.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
  1  2  1  0  0  0  0
  7 31  1  1  0  0  0
 31 10  1  0  0  0  0
 18 32  1  0  0  0  0
  6 33  1  6  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01066

> <SMILES>
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

> <INCHI_KEY>
InChIKey=KMIPKYQIOVAHOP-YLGJWRNMSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.189756434081815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
506.050079786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N6O5S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.1513773287138842

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
506.578

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.900477463334207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3953579958014948

> <JCHEM_PKA_STRONGEST_BASIC>
4.217499743742123

> <JCHEM_POLAR_SURFACE_AREA>
160.1

> <JCHEM_REFRACTIVITY>
124.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefditoren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01066

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefditoren

$$$$


name: 1067
definition_checksum: e6eeb073e669da0c7e445cf3b0ae45ec
format: sdf
definition:
1067
  Mrv0541 02231215132D          

 31 33  0  0  0  0            999 V2000
    3.7935    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.5689    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
    5.9370    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    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
    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
    4.5080    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
    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
    3.0791   -1.4438    0.0000 C   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
    2.3645   -3.5063    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
    2.3645   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9814    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  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01067

> <SMILES>
CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)

> <INCHI_KEY>
InChIKey=ZJJXGWJIGJFDTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64203893895158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
445.178375067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4266122779999995

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
445.535

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.870435150472424

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320202268505531

> <JCHEM_PKA_STRONGEST_BASIC>
0.05924590420617015

> <JCHEM_POLAR_SURFACE_AREA>
130.15

> <JCHEM_REFRACTIVITY>
115.61779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}ethyl)-5-methylpyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01067

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glipizide

> <SYNONYMS>
Glipizida; Glipizidum

> <BRANDS>
Glibenese; Glibénèse; Glibetin; Glipin; GlipizideER; Glix; Glucotrol; Glucotrol XL; Mindiab; Minidiab; Zitrol XR

$$$$


name: 1068
definition_checksum: f7b1588b489d4da21c9d9e4648815b27
format: sdf
definition:
1068
  Mrv0541 02231215132D          

 22 24  0  0  0  0            999 V2000
    3.6081   -1.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1107    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01068

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)

> <INCHI_KEY>
InChIKey=DGBIGWXXNGSACT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.585434367361763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
315.041068908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10ClN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.152004688

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
315.711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894771930436995

> <JCHEM_PKA_STRONGEST_BASIC>
1.8562715274495132

> <JCHEM_POLAR_SURFACE_AREA>
87.28

> <JCHEM_REFRACTIVITY>
84.02070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clonazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01068

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Clonazepam

> <SYNONYMS>
Clonazepamum

> <BRANDS>
Antelepsin; Iktorivil; Klonopin; Rivotril

$$$$


name: 1069
definition_checksum: 8d3a27a3c400ab40d6606c047b38d7ff
format: sdf
definition:
1069
  Mrv0541 02231215132D          

 20 22  0  0  1  0            999 V2000
    3.6958   -1.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  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
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  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 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01069

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

> <INCHI_KEY>
InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.384972456103085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.13471934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.287570851666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
284.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.046575852890253

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promethazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01069

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Promethazine

> <SYNONYMS>
(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-Dimethylaminopropyl)phenothiazine; N,N,α-trimethyl-10H-phenothiazine-10-ethanamine; Proazamine

> <BRANDS>
Avomine; Fargan; Farganesse; Lergigan; PHENADOZ; Phenergan; Promethegan; Prothiazine; Receptozine; Romergan; Sominex

> <SALTS>
Promethazine hydrochloride

$$$$


definition_checksum: 7c52d5121b24fedc7b9b81a94fdb4ade
format: sdf
definition:
  Mrv0541 04191212162D          

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    5.3485  -13.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476  -13.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -12.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485  -14.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -13.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -15.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -16.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485  -16.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197  -16.4349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3485  -17.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9197  -17.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -17.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01070

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
InChIKey=ILYCWAKSDCYMBB-OPCMSESCSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75864346638369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
398.354866094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H46O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3E,4S)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
7.3982040053333336

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MASS>
398.6642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296174547011585

> <JCHEM_PKA_STRONGEST_BASIC>
-1.357053253137133

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.11219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrotachysterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01070

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydrotachysterol

> <SYNONYMS>
Anti-tetany substance 10; AT 10

> <BRANDS>
Atiten; Dihydral; Dygratyl; Hytakerol; Tachystin

$$$$


name: 1071
definition_checksum: 822173640401e35650cb0ff109fcf26e
format: sdf
definition:
1071
  Mrv0541 02231215132D          

 23 27  0  0  1  0            999 V2000
    3.6958   -2.9819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    1.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01071

> <SMILES>
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

> <INCHI_KEY>
InChIKey=HOKDBMAJZXIPGC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25360130692894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
322.150369404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{1-azabicyclo[2.2.2]octan-3-ylmethyl}-10H-phenothiazine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.194801120666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
322.467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.60905359210875

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
99.05430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mequitazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01071

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mequitazine

> <SYNONYMS>
Mequitazina; Mequitazinum

> <BRANDS>
Kitazemin; Metaplexan; Mircol; Primalan; Zesulan

$$$$


name: 1072
definition_checksum: 6a5a2a6e896db21a75ade7dbced27b5d
format: sdf
definition:
1072
  Mrv0541 02231215132D          

 51 53  0  0  1  0            999 V2000
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 21 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 37  2  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  2  0  0  0  0
 37 42  1  0  0  0  0
 38 43  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01072

> <SMILES>
COC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CN(CC1=CC=C(C=C1)C1=CC=CC=N1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
InChIKey=AXRYRYVKAWYZBR-GASGPIRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
76.82519777563505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
704.389748048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H52N6O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.539848171666664

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
704.8555

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.07487226997997

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91942238614578

> <JCHEM_PKA_STRONGEST_BASIC>
4.424559730771484

> <JCHEM_POLAR_SURFACE_AREA>
171.21999999999997

> <JCHEM_REFRACTIVITY>
191.8024999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01072

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Atazanavir

> <SYNONYMS>
ATZ

> <SALTS>
Atazanavir sulfate

$$$$


name: 1073
definition_checksum: e95b224b163c16d884fd036834af8054
format: sdf
definition:
1073
  Mrv0541 02231215132D          

 24 26  0  0  1  0            999 V2000
    4.8787    2.8532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    3.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    0.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305   -0.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8328    0.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
 17 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01073

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
InChIKey=GIUYCYHIANZCFB-FJFJXFQQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87688367851876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
365.053662512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13FN5O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-3.616550941463389

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
365.2117

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2628654941159185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3419445332809987

> <JCHEM_PKA_STRONGEST_BASIC>
0.5987534594277133

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.93210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01073

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fludarabine

> <SALTS>
Fludarabine monophosphate

$$$$


name: 1074
definition_checksum: cd7b2e3b3ac40becd0efe68de7f611ea
format: sdf
definition:
1074
  Mrv0541 02231215132D          

 20 22  0  0  1  0            999 V2000
    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   -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
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -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
    3.0791    0.8250    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
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    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
    1.6500   -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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  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  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01074

> <SMILES>
C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2

> <INCHI_KEY>
InChIKey=CYXKNKQEMFBLER-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.215217448600754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.276950125

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-dicyclohexylethyl)piperidine

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.531308548333334

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MASS>
277.4879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935259054534

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.22859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perhexiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01074

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perhexiline

> <SYNONYMS>
2-(2,2-Dicyclohexylethyl)piperidine; Perhexilene; Perhexilina; Perhexilinum

$$$$


name: 1075
definition_checksum: 71f56373ee08d524f86eb7277b17502c
format: sdf
definition:
1075
  Mrv0541 02231215132D          

 19 20  0  0  0  0            999 V2000
    3.0791    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 N   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
    4.5080    0.2063    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
    3.0791    1.0313    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
    4.5080    1.0313    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
    5.2224   -0.2063    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    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
    5.2224    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
    5.9370    0.2063    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
    5.9370    1.0313    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  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 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>
DB01075

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

> <INCHI_KEY>
InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.85932885694142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
255.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
255.3547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
79.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenhydramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01075

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diphenhydramine

> <SYNONYMS>
2-diphenylmethoxy-N,N-demthylethanamine; O-benzhydryldimethylaminoethanol; β-dimethylaminoethyl benzhydryl ether

> <BRANDS>
Aleryl; Alledryl; Allerdryl; Banophen; Belix; Benadryl; Benylan; Dermodrin; Desentol; Dibondrin; Dimedrol; Diphen; Diphenhist; Genahist; Histaxin; Hyrexin; Restamin; Siladryl; Silphen Cough

> <SALTS>
Diphenhydramine Hydrochloride; Diphenhydramine Salicylate

$$$$


definition_checksum: bd66933409aefb199d1f3147cb86b347
format: sdf
definition:
  Mrv0541 09301311092D          

 41 44  0  0  0  0            999 V2000
   -3.6842    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721    7.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516    7.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    7.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1092    5.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9598    4.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    7.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8038    5.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    5.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    4.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    4.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    7.6618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8339    4.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3956    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 30  2  0  0  0  0
 32 22  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 35 33  1  0  0  0  0
 36 17  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 33  2  0  0  0  0
 28 41  1  0  0  0  0
M  CHG  1  41  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01076

> <SMILES>
CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1

> <INCHI_KEY>
InChIKey=XUKUURHRXDUEBC-UHFFFAOYNA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.702991640018055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
557.245175413

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C33H34FN2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.387146767000001

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MASS>
557.6319

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.824462199114915

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3280532591005985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7438283586756986

> <JCHEM_POLAR_SURFACE_AREA>
114.62

> <JCHEM_REFRACTIVITY>
169.0355

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01076

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atorvastatin

> <BRANDS>
Atogal; Cardyl; Faboxim; Hipolixan; Lipitor; Lipotropic; Liprimar; Lowden; Normalip; Sincol; Sortis; Torvacard; Torvast; Totalip; Tulip; Vastina; Xanator; Xarator; Zurinel

> <SALTS>
Atorvastatin Calcium

$$$$


name: 1077
definition_checksum: 2fb9a36a389ade895fa6332473de2b1d
format: sdf
definition:
1077
  Mrv0541 02231215132D          

 11 10  0  0  0  0            999 V2000
    4.0031    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010   -0.7145    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
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01077

> <SMILES>
CC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
InChIKey=DBVJJBKOTRCVKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.965806979078803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
205.974525634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H8O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.2774973313333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
206.0282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4590138001772868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6962425108147441

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083644255238625

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
34.511

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01077

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etidronic acid

> <SYNONYMS>
1-hydroxyethane 1,1-diphosphonic acid; Acetodiphosphonic acid; Acide etidronique; Acido etidronico; Acidum etidronicum; EHDP; Etidronate; Etidronsäure; HEDP; Hydroxyethanediphosphonic acid; Oxyethylidenediphosphonic acid

> <BRANDS>
Didronel; Etidron

> <SALTS>
Etidronate disodium

$$$$


definition_checksum: 938a42a61320f9c163a112ba4bc3eb79
format: sdf
definition:
 
  Mrv0541 02231215132D          

 66 74  0  0  1  0            999 V2000
   11.7501  -10.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7535   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0394   -9.1789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219   -9.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3185  -10.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0325  -10.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0428   -8.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6072   -9.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984  -10.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157   -9.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9131   -9.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1692   -9.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1692  -10.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8718  -10.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6157  -10.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855   -9.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6829   -9.6365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3855   -8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9803   -9.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6829  -10.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6829   -8.0246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3442   -7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2778   -9.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9803   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9803  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2778  -10.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5751   -9.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2778   -8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5751  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725  -10.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6829   -7.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1294   -9.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6252   -8.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1708   -8.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4186   -7.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2039   -7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2039   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4186   -6.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9227   -6.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8652   -5.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1700  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4674  -10.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4674   -9.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7234   -9.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0209   -9.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0209  -10.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7234  -10.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7234   -8.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183   -9.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183  -10.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4568   -9.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518  -10.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617  -11.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6072   -8.3462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3248   -7.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3248   -7.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8914   -7.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8914   -7.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1647   -6.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565   -8.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090   -5.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -7.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855  -10.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  1  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 38 41  2  0  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 31 42  1  1  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 47 51  1  6  0  0  0
 10 50  1  1  0  0  0
 12 52  1  1  0  0  0
 13 53  1  6  0  0  0
 14 54  1  6  0  0  0
  1 53  1  6  0  0  0
 55  8  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  1  0  0  0
 57 62  1  1  0  0  0
 60 63  1  6  0  0  0
 58 64  1  6  0  0  0
 62 65  1  0  0  0  0
 16 66  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01078

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1

> <INCHI_KEY>
InChIKey=OBATZBGFDSVCJD-LALPQLPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
100.64819038811822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
942.482430186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C47H74O19

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.5958450263333354

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
943.0791

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.183381612717266

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.15111243257494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198899389971059

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
225.64610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01078

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deslanoside

> <SYNONYMS>
Deacetyllanatoside C

$$$$


name: 1080
definition_checksum: 39b5c47a1e067589650865e102239df7
format: sdf
definition:
1080
  Mrv0541 02231215132D          

  9  8  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 N   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
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    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    0.4125    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
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01080

> <SMILES>
NC(CCC(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)

> <INCHI_KEY>
InChIKey=PJDFLNIOAUIZSL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.635304328033918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminohex-5-enoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-2.0949147846992218

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
129.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6081127693185415

> <JCHEM_PKA_STRONGEST_BASIC>
9.905622436434145

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
34.2907

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vigabatrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01080

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vigabatrin

> <SYNONYMS>
Vigabatrin; Vigabatrina; Vigabatrine; Vigabatrinum

> <BRANDS>
Sabril; Sabrilan ; Sabrilex 

$$$$


name: 1081
definition_checksum: d5adbc53997b0a2f818a6b67e196a9eb
format: sdf
definition:
1081
  Mrv0541 02231215142D          

 34 37  0  0  0  0            999 V2000
    3.6020    2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    3.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -1.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9603    4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  3  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 24  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  2  0  0  0  0
 18 27  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01081

> <SMILES>
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

> <INCHI_KEY>
InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.576568329906884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
452.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H32N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.884015037999999

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
452.5873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.49558763946689

> <JCHEM_POLAR_SURFACE_AREA>
53.33

> <JCHEM_REFRACTIVITY>
146.76189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenoxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01081

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Diphenoxylate

> <SYNONYMS>
Difenossilato; Difenoxilato; Diphenoxylatum

> <SALTS>
Diphenoxylate Hydrochloride

$$$$


definition_checksum: 42dfb627bcc90769154ced105f4300bb
format: sdf
definition:
  Mrv0541 02231215142D          

 40 42  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   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
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9370    2.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7620    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    5.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.9198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  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
   -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 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
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8646    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.8800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2385    1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  1  0  0  0
  2  1  1  0  0  0  0
  2 28  1  6  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4 26  1  1  0  0  0
  5  2  1  0  0  0  0
  5 27  1  1  0  0  0
  6  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 29  1  6  0  0  0
  9  7  1  0  0  0  0
  7 39  1  0  0  0  0
  7  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 39 11  1  0  0  0  0
 11 26  1  6  0  0  0
 15 12  1  6  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 13 14  1  6  0  0  0
 18 15  1  0  0  0  0
 15 20  1  0  0  0  0
 19 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  6  0  0  0
 18 22  1  1  0  0  0
 19 33  1  1  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 29 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 37  1  1  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01082

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
InChIKey=UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
55.758161706056626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
581.265669747

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H39N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,2R,3R,4S,5R,6R)-3-carbamimidamido-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-7.651422831600446

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
581.5741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.877017621065788

> <JCHEM_PKA_STRONGEST_BASIC>
11.898544157276417

> <JCHEM_POLAR_SURFACE_AREA>
331.43

> <JCHEM_REFRACTIVITY>
149.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01082

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Streptomycin

> <SALTS>
Streptomycin Sulfate

$$$$


name: 1083
definition_checksum: 0dc45731ada0663fb2c84ad4146e3d74
format: sdf
definition:
1083
  Mrv0541 02231215142D          

 35 35  0  0  1  0            999 V2000
    6.6160   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796   -2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -1.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7568   -2.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -1.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7909   -1.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1993   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -1.5443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7909   -0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2097   -0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766   -1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599   -2.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0276    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464   -3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411    2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495   -3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380    2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2515    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661   -2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0485    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2620    4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5 34  2  0  0  0  0
 22  6  1  1  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 30 33  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01083

> <SMILES>
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=AHLBNYSZXLDEJQ-FWEHEUNISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11855493108451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
495.392373811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H53NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
8.106577767000001

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MASS>
495.7348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.743767089986566

> <JCHEM_PKA_STRONGEST_BASIC>
-0.911687162329263

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
139.9443

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orlistat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01083

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Orlistat

> <SYNONYMS>
Orlipastatum

$$$$


name: 1084
definition_checksum: df0b4316670dd66465752bf9dbc39411
format: sdf
definition:
1084
  Mrv0541 02231215142D          

 22 24  0  0  1  0            999 V2000
    3.8213    1.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -2.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.3228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5242   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285   -2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    2.5858    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
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01084

> <SMILES>
CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

> <INCHI_KEY>
InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.494199576355825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.210661474

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.4923856926666663

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
302.4145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.680268990788557

> <JCHEM_POLAR_SURFACE_AREA>
33.53

> <JCHEM_REFRACTIVITY>
90.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emedastine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01084

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Emedastine

> <SYNONYMS>
Emedastina; Emedastinum

$$$$


name: 1085
definition_checksum: f4322025492b5e4ec03d4d638372c4c9
format: sdf
definition:
1085
  Mrv0541 02231215142D          

 15 16  0  0  1  0            999 V2000
    4.1277   -1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478   -0.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7152    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.0513    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 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01085

> <SMILES>
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=QCHFTSOMWOSFHM-WPRPVWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.339274631387376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.949751419333334

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
208.2569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.608666134549648

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
56.53419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pilocarpine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01085

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pilocarpine

> <BRANDS>
Diocarpine; Miocarpine; Pilostat; Pilovisc; Salagen; Timpilo

> <SALTS>
Pilocarpine Hydrochloride

$$$$


name: 1086
definition_checksum: c3e04b5f1d6c84e64f45a6aab53037e6
format: sdf
definition:
1086
  Mrv0541 02231215142D          

 12 12  0  0  0  0            999 V2000
    3.0791    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  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  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01086

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

> <INCHI_KEY>
InChIKey=BLFLLBZGZJTVJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.45894048959027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-aminobenzoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5046047806666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7762371036930076

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
47.532300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01086

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzocaine

> <SYNONYMS>
4-aminobenzoic acid ethyl ester; Amben ethyl ester; Ethyl Aminobenzoate; Ethyl p-Aminobenzoate; Ethyl p-Aminophenylcarboxylate; p-(Ethoxycarbonyl)aniline; p-Carbethoxyaniline; p-Ethoxycarboxylic Aniline

> <BRANDS>
Americaine; Anacaine; Anaesthesin; Anbesol Baby; Dermoplast

$$$$


name: 1087
definition_checksum: baba93f378c6f055c844b18335bb47b6
format: sdf
definition:
1087
  Mrv0541 02231215142D          

 19 20  0  0  1  0            999 V2000
    2.8075    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01087

> <SMILES>
COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3

> <INCHI_KEY>
InChIKey=INDBQLZJXZLFIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92487918268025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
1.6429209590000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
259.3467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109150282593124

> <JCHEM_PKA_STRONGEST_BASIC>
10.203764938153093

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
primaquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01087

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Primaquine

$$$$


name: 1088
definition_checksum: a0c59d15e0677a905505785171c53006
format: sdf
definition:
1088
  Mrv0541 02231215142D          

 35 37  0  0  1  0            999 V2000
    5.1399   -1.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092   -0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498   -2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5592   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7967   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0342    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4467    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2717    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6843    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5093    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9218    1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  2  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
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  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 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01088

> <SMILES>
CC#CCC(C)C(O)\C=C\C1C(O)CC2C\C(CC12)=C\CCCC(=O)OCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-

> <INCHI_KEY>
InChIKey=CZUMMMDKQYRZDP-JCAXBLPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.39956290836293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
478.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H38O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-phenylethyl 5-[(2Z)-5-hydroxy-4-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.942494925

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
478.6197

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.153434881599377

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723217762466295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8733197738520245

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
139.85299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-phenylethyl 5-[(2Z)-5-hydroxy-4-[(1E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-hexahydro-1H-pentalen-2-ylidene]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01088

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Iloprost

$$$$


name: 1089
definition_checksum: c38c3ed6cf72e4d555dbf235e2bf3acc
format: sdf
definition:
1089
  Mrv0541 02231215142D          

 45 50  0  0  1  0            999 V2000
    7.6757   -1.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8303   -0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220    0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5111   -1.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0944    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6103   -0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7462    1.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8613    0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4471    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497   -0.7290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1942    1.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5894    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237   -0.9219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0227   -0.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3873    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4913    2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1876    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2531   -0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5448    0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1600    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    0.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 27  1  0  0  0  0
 19  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  2  0  0  0  0
  6 37  1  0  0  0  0
  6 40  1  0  0  0  0
  7 38  1  0  0  0  0
  7 41  1  0  0  0  0
  8 39  1  0  0  0  0
  8 42  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  6  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  1  0  0  0
 15 20  1  0  0  0  0
 15 45  1  1  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01089

> <SMILES>
[H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

> <INCHI_KEY>
InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.5914431939015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
578.262816202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H38N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.689167208333335

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
578.6527

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.3749510832009

> <JCHEM_PKA_STRONGEST_BASIC>
7.571377467016942

> <JCHEM_POLAR_SURFACE_AREA>
108.55000000000001

> <JCHEM_REFRACTIVITY>
154.95529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deserpidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01089

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deserpidine

> <SYNONYMS>
11-demethoxyreserpine; 11-desmethoxyreserpine; Canescine; Deserpidina; Deserpidinum; Raunormine

> <BRANDS>
Harmonyl

$$$$


name: 1090
definition_checksum: a8d90760bee06887b40759b7b83bb413
format: sdf
definition:
1090
  Mrv0541 02231215142D          

 17 18  0  0  0  0            999 V2000
    6.7861    0.6406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.1032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1186    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    1.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -1.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1986    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01090

> <SMILES>
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2

> <INCHI_KEY>
InChIKey=XSBSKEQEUFOSDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.35545016829584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
240.256549034

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C15H32N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1-[5-(1-methylpyrrolidin-1-ium-1-yl)pentyl]pyrrolidin-1-ium

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-6.28237323661016

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MASS>
240.428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
99.0274

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentolinium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01090

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentolinium

> <SYNONYMS>
Pentolonium; Pentolonum

> <BRANDS>
Ansolysen

> <SALTS>
Pentolinium tartrate

$$$$


name: 1091
definition_checksum: a964d7331ff6526a15224d2c6d976737
format: sdf
definition:
1091
  Mrv0541 02231215142D          

 24 26  0  0  1  0            999 V2000
    5.2224    0.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  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  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  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>
DB01091

> <SMILES>
CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3

> <INCHI_KEY>
InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40901664817692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
317.214349869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-tert-butylphenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.173648727666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MASS>
317.4672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.233430737971924

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenafine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01091

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Butenafine

> <SYNONYMS>
Butenafina; Butenafine; Butenafinum

> <BRANDS>
Mentax

> <SALTS>
Butenafine Hydrochloride

$$$$


name: 1092
definition_checksum: 658eca30e6f6ac793d72c8cd6cf2b825
format: sdf
definition:
1092
  Mrv0541 02231215142D          

 43 48  0  0  1  0            999 V2000
    9.3991   -1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065   -2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    0.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -2.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4384    2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -0.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8908    3.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -2.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702   -0.3281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6847   -0.7406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3991   -0.3281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3991    0.4969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2194   -0.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2128   -1.6056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9702    0.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6847    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798    0.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6979   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9570   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.2809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6612    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -1.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4361    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    2.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -1.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2226    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -2.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8081   -1.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5273   -0.3658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8112   -0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5304    0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418    0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2588   -1.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 18  2  1  1  0  0  0
 19  3  1  6  0  0  0
 25  4  1  1  0  0  0
  5 28  1  0  0  0  0
 31  6  1  1  0  0  0
 35  6  1  1  0  0  0
  7 33  1  0  0  0  0
  7 36  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 36  2  0  0  0  0
 37 10  1  6  0  0  0
 38 11  1  6  0  0  0
 40 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 43  1  1  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 28  1  1  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  1  1  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01092

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
InChIKey=LPMXVESGRSUGHW-HBYQJFLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
59.92556829434825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
584.283276872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H44O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-2.7818058896666673

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
584.6525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210394291601636

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181446894362235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8503841755458543

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
140.83379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ouabain

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01092

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ouabain

> <SYNONYMS>
G-Strophanthin; Ouabagenin L-Rhamnoside; Ouabaine

> <BRANDS>
Strodival

$$$$


definition_checksum: cf48797e8dd2bf09b44df3c26bb59e54
format: sdf
definition:
  Mrv0541 02231215142D          

  4  3  0  0  0  0            999 V2000
    2.3643    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01093

> <SMILES>
CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <INCHI_KEY>
InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.907572341408362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
78.013935504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinylmethane

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.407865647333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MASS>
78.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.240747878685048

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.7254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl sulfoxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01093

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dimethyl sulfoxide

> <SYNONYMS>
Dimethyl sulfur oxide; Dimethyl sulphoxide; DMSO; Methylsulfinylmethane

> <BRANDS>
Rimso-50

$$$$


name: 1094
definition_checksum: ff74e6aa4fb8c05dceb93d19d7b5aad1
format: sdf
definition:
1094
  Mrv0541 02231215142D          

 22 24  0  0  1  0            999 V2000
    5.9369    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01094

> <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.30120362796301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
302.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6774367846666665

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
302.2788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.7433115037746

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.916038130451656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613197275200912

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
77.75300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hesperetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01094

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hesperetin

$$$$


definition_checksum: 5b58deb0e252db780ce335e75688fda8
format: sdf
definition:
  Mrv0541 11221308162D          

 30 32  0  0  0  0            999 V2000
    4.8848    3.3294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -1.1859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8162   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
 18  2  1  1  0  0  0
 21  3  1  1  0  0  0
  4 30  1  0  0  0  0
  5 30  2  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01095

> <SMILES>
CC(C)N1C(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)=C(C2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/s2

> <INCHI_KEY>
InChIKey=FJLGEFLZQAZZCD-NDDZYTDBNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.90490144740828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
411.18458653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.825949093666666

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
411.4659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.644783424148272

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.557010048659948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8401489650869784

> <JCHEM_POLAR_SURFACE_AREA>
82.69

> <JCHEM_REFRACTIVITY>
114.85530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-fluvastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01095

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluvastatin

> <BRANDS>
Canef; Cranoc; Lescol; Lescol XL

> <SALTS>
Fluvastatin Sodium 

$$$$


name: 1096
definition_checksum: 019b43bcdf1a98458a4eac0f20e95a52
format: sdf
definition:
1096
  Mrv0541 02231215142D          

 20 21  0  0  1  0            999 V2000
    2.3645    1.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7652    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9402    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01096

> <SMILES>
CC(C)NCC1CCC2=CC(CO)=C(C=C2N1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3

> <INCHI_KEY>
InChIKey=XCGYUJZMCCFSRP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.187250667650446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
279.158291553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7-nitro-2-{[(propan-2-yl)amino]methyl}-1,2,3,4-tetrahydroquinolin-6-yl)methanol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.5718621709999994

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
279.3348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.731875471188026

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.552079948416804

> <JCHEM_PKA_STRONGEST_BASIC>
9.900047515795167

> <JCHEM_POLAR_SURFACE_AREA>
90.10999999999999

> <JCHEM_REFRACTIVITY>
79.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamniquine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01096

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxamniquine

$$$$


name: 1097
definition_checksum: 3377b46f318283eeffa6fadb90c4495b
format: sdf
definition:
1097
  Mrv0541 02231215142D          

 19 20  0  0  0  0            999 V2000
    2.9915    2.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    2.4910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    3.3160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -3.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -3.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  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
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01097

> <SMILES>
CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.107332045693916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.061612157

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.507085826

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MASS>
270.2073

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.412348150077646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44625320958288917

> <JCHEM_POLAR_SURFACE_AREA>
55.13

> <JCHEM_REFRACTIVITY>
64.15690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leflunomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01097

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Leflunomide

> <SYNONYMS>
Leflunomidum; Lefunomide

$$$$


definition_checksum: 941d308efd37aed488bf00e478d113fc
format: sdf
definition:
  Mrv0541 04191212162D          

 33 34  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 N   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
    0.0000    0.8250    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
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
    1.4289   -1.6500    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
    0.0000    1.6500    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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 F   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
    2.1473    0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    0.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.6635    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
   -0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.6500    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
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  1  1  0  0  0  0
  3 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 31  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 17  1  0  0  0  0
 16 15  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01098

> <SMILES>
CC(C)C1=NC(=NC(C2=CC=C(F)C=C2)=C1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)N(C)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=BPRHUIZQVSMCRT-VEUZHWNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54601897887099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
481.168284538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28FN3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.9229604620000003

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
481.538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.648204462309938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.000032536169454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840148563112657

> <JCHEM_POLAR_SURFACE_AREA>
140.92000000000002

> <JCHEM_REFRACTIVITY>
121.43829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosuvastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01098

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rosuvastatin

> <BRANDS>
Astende; Cirantan; Cresadex; Crestor; Provisacor ; Razel; Rosedex; Rosimol; Rosumed; Rosustatin; Rosuvas; Rosuvast; Rosvel; Rovartal; Simestat; Sinlip; Visacor; Vivacor

> <SALTS>
Rosuvastatin Calcium 

$$$$


name: 1099
definition_checksum: ea68ae4a83ce6a5db5f2f84452a20491
format: sdf
definition:
1099
  Mrv0541 02231215142D          

  9  9  0  0  0  0            999 V2000
    2.0930    1.0808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  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  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01099

> <SMILES>
NC1=C(F)C=NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)

> <INCHI_KEY>
InChIKey=XRECTZIEBJDKEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.973904378734243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.03383997

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4FN3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-fluoro-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9481628816666665

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
129.0925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.163186658693784

> <JCHEM_PKA_STRONGEST_BASIC>
1.0557196693239448

> <JCHEM_POLAR_SURFACE_AREA>
67.48

> <JCHEM_REFRACTIVITY>
38.2177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flucytosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01099

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flucytosine

> <SYNONYMS>
5-FC; 5-Fluorocystosine; 5-Fluorocytosine

> <BRANDS>
Ancobon; Ancotil; Flusine

$$$$


name: 1100
definition_checksum: edf53a5885dc81eadd0d94fbb37f629a
format: sdf
definition:
1100
  Mrv0541 02231215142D          

 34 38  0  0  0  0            999 V2000
    7.7808    4.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9596   -0.9870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.4394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -4.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    2.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6013   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246    3.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  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 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 27  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01100

> <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

> <INCHI_KEY>
InChIKey=YVUQSNJEYSNKRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.0377572413355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
461.227868975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H29F2N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
5.825713468

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
461.5462

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898585737602914

> <JCHEM_PKA_STRONGEST_BASIC>
8.383619699909323

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
132.20780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimozide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01100

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pimozide

> <SYNONYMS>
Pimozida; Pimozidum

> <BRANDS>
Neoperidole; Opiran; Orap

$$$$


name: 1101
definition_checksum: f4a1dc2fa94c7635d743d61b92ca2686
format: sdf
definition:
1101
  Mrv0541 02231215142D          

 25 26  0  0  1  0            999 V2000
    5.9370   -0.0354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -2.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -2.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -4.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0955   -3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205   -3.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4054   -4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  1  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
 13  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  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
 14 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01101

> <SMILES>
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1

> <INCHI_KEY>
InChIKey=GAGWJHPBXLXJQN-UORFTKCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80629651170085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
359.149263656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22FN3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7680360469999987

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
359.3501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.588438615389556

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.226097931361227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627374620495517

> <JCHEM_POLAR_SURFACE_AREA>
120.69

> <JCHEM_REFRACTIVITY>
82.746

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
capecitabine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01101

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Capecitabine

> <BRANDS>
Xeloda

$$$$


name: 1102
definition_checksum: 877652234d5eafed517b79277bad59ee
format: sdf
definition:
1102
  Mrv0541 02231215152D          

 23 24  0  0  1  0            999 V2000
    2.8075   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7284    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
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01102

> <SMILES>
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

> <INCHI_KEY>
InChIKey=IIRWWTKISYTTBL-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5440906533178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
317.162708229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9953032245022408

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
317.3795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.442234462502894

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96653532193289

> <JCHEM_PKA_STRONGEST_BASIC>
9.759931277265373

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
89.78080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arbutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01102

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Arbutamine

$$$$


name: 1103
definition_checksum: 511010621a9946bd21fdf0b13428a98f
format: sdf
definition:
1103
  Mrv0541 02231215152D          

 28 30  0  0  1  0            999 V2000
    2.3097   -3.3052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  2  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>
DB01103

> <SMILES>
CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)

> <INCHI_KEY>
InChIKey=GPKJTRJOBQGKQK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.324000843001414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.207740304

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}diethylamine

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.151536958

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MASS>
399.957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.328892233193985

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
118.96440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinacrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01103

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinacrine

> <SYNONYMS>
Mepacrine

> <BRANDS>
Atabrine

> <SALTS>
Quinacrine Dihydrochloride

$$$$


name: 1104
definition_checksum: 91ff7895d3003c82d3c64560b9930a39
format: sdf
definition:
1104
  Mrv0541 02231215152D          

 20 22  0  0  1  0            999 V2000
    1.6498   -2.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -3.0934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3641    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3641    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.2685    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
  6  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  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>
DB01104

> <SMILES>
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.442850025091104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.073804963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17Cl2N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
306.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.741

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertraline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01104

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sertraline

> <SYNONYMS>
Sertralina; Sertralinum

> <BRANDS>
Apo-Sertraline; Lustral; Zoloft

> <SALTS>
Sertraline Hydrochloride

$$$$


name: 1105
definition_checksum: eef95801561ec4f74d975c5067e63efc
format: sdf
definition:
1105
  Mrv0541 02231215152D          

 19 20  0  0  1  0            999 V2000
    4.1251   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01105

> <SMILES>
CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3

> <INCHI_KEY>
InChIKey=UNAANXDKBXWMLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9023403046818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.175377544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26ClN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}dimethylamine

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.201850084

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
279.848

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.774437990168428

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
83.9214

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sibutramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01105

> <DRUG_GROUPS>
approved; illicit; investigational; withdrawn

> <GENERIC_NAME>
Sibutramine

> <SYNONYMS>
Sibutramina; Sibutraminum

> <BRANDS>
Meridia

$$$$


name: 1106
definition_checksum: 44684aac1b77cea6da6c6b667aecfe7f
format: sdf
definition:
1106
  Mrv0541 02231215152D          

 31 34  0  0  1  0            999 V2000
    1.6500   -4.4280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    4.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.5550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5856    2.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    4.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  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  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  3  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01106

> <SMILES>
C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(CC1)(C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1

> <INCHI_KEY>
InChIKey=ZCGOMHNNNFPNMX-YHYDXASRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72294695062705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
420.221306387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H29FN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
2.499403490942876

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
420.5191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7128965649869827

> <JCHEM_PKA_STRONGEST_BASIC>
10.322655960647666

> <JCHEM_POLAR_SURFACE_AREA>
64.33

> <JCHEM_REFRACTIVITY>
118.48340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenylpiperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01106

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levocabastine

> <SYNONYMS>
Levocabastina; Levocabastinum

$$$$


name: 1107
definition_checksum: a574afea02a14f9aae6b996d37cd21ca
format: sdf
definition:
1107
  Mrv0541 02231215152D          

 13 13  0  0  1  0            999 V2000
    1.6500    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01107

> <SMILES>
CCC1(CC)C(=O)NCC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)

> <INCHI_KEY>
InChIKey=SIDLZWOQUZRBRU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.952090892432373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-5-methylpiperidine-2,4-dione

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.8847076539999998

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
183.2475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48863347852474

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.534169348808579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.146638093056246

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
50.250099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimerin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01107

> <DRUG_GROUPS>
approved; illicit; withdrawn

> <GENERIC_NAME>
Methyprylon

> <SYNONYMS>
Methyprylon; Methyprylone; Methyprylonum; Metiprilona

$$$$


name: 1108
definition_checksum: 2d0a4e68864990bce99a2bc679789117
format: sdf
definition:
1108
  Mrv0541 02231215152D          

 28 32  0  0  1  0            999 V2000
    5.1232   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    3.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -3.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -2.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3977   -1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078   -0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3977    0.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4106    1.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6951    1.6327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4106   -2.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0878   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    0.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    2.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0178   -0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   -2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 11  1  0  0  0  0
 18  2  1  1  0  0  0
  3 21  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  6  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  1  0  0  0
 11 21  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01108

> <SMILES>
[H][C@]12O[C@]11CC[C@@]3([H])[C@]4([H])CC[C@H](O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC(C#N)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=KVJXBPDAXMEYOA-CXANFOAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96495621972632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
329.199093735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.300783866666666

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
329.4333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.3777053517066

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.231169873958983

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838175250659647

> <JCHEM_POLAR_SURFACE_AREA>
76.78

> <JCHEM_REFRACTIVITY>
90.17459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trilostane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01108

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Trilostane

$$$$


definition_checksum: d5e30490ffdd1f0948c7ad32556d8964
format: sdf
definition:
 
  Mrv0541 02231215152D          
 
 71 74  0  0  1  0            999 V2000
   12.8725  -11.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5903  -11.5667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8725  -10.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8517  -11.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2992  -11.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5903  -12.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5903   -9.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   -9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307  -12.3335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2992  -10.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9729  -11.9185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415  -10.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8307  -13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1175  -11.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3200   -9.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1934  -11.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1175  -13.5728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7684  -14.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996  -12.3335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3409   -9.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1889  -12.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1889  -11.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0225  -11.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996  -13.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1175  -14.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864  -11.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3409   -8.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0586   -9.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6819  -13.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730  -12.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6864  -11.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0586   -7.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6276   -7.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7720   -9.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0586  -10.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9121  -13.5594    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   17.7720   -8.3257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9099   -8.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6276   -7.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208  -10.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7974   -7.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -7.1442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8138   -6.3194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5314   -7.5589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5314   -5.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1005   -5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2449   -7.1442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5314   -8.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2449   -6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2713   -5.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5298   -7.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7828   -5.4368    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   17.4465   -5.8959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5342   -8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421   -6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421   -5.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217   -5.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2475   -8.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8165   -8.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7684  -15.0239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7684  -15.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6642  -15.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056  -15.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5903  -13.2709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5903  -14.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4672  -13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084  -13.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208  -10.9282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208  -11.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836  -10.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 40  1  6  0  0  0
 37 41  1  1  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 44 47  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  0  0  0  0
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 47 51  1  6  0  0  0
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 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 53 55  1  0  0  0  0
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 53 57  2  0  0  0  0
 54 58  1  0  0  0  0
 54 59  2  0  0  0  0
  7 10  1  0  0  0  0
 19 24  1  0  0  0  0
 34 37  1  0  0  0  0
 47 49  1  0  0  0  0
 18 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  2  0  0  0  0
 60 63  1  0  0  0  0
  6 64  1  0  0  0  0
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 40 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  2  0  0  0  0
 68 71  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30
M  SAL   1 15  31  32  33  34  35  37  38  39  40  41  42  43  44  45  46
M  SAL   1 15  47  48  49  50  51  53  54  55  56  57  58  59  60  61  62
M  SAL   1  9  63  64  65  66  67  68  69  70  71
M  SDI   1  4    7.6954  -13.9396    7.6954  -13.1041
M  SDI   1  4   21.8988   -5.4527   21.8988   -6.2882
M  SBL   1  2  35  51
M  SMT   1 n
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01109

> <JCHEM_FORMAL_CHARGE>
0

> <DRUGBANK_ID>
DB01109

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Heparin

> <SYNONYMS>
Eparina; Heparinic acid

> <BRANDS>
Calcilean; Calciparine; Hepalean; Heparin LEO; Heparin Lock Flush; Liquaemin; Liquemin; Multiparin; Novoheparin

> <SALTS>
Heparin sodium

$$$$


name: 1110
definition_checksum: 8c9491091f1850953809a0c0052f792d
format: sdf
definition:
1110
  Mrv0541 02231215152D          

 25 27  0  0  1  0            999 V2000
    3.7934   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    2.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6043    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 21  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  2  0  0  0  0
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 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
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 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>
DB01110

> <SMILES>
ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

> <INCHI_KEY>
InChIKey=BYBLEWFAAKGYCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.54459918917317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
413.986023908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14Cl4N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
416.129

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901565906

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miconazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01110

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Miconazole

> <SYNONYMS>
1-(2,4-Dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)imidazole; 1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole

> <BRANDS>
Daktarin; Decocort; Desenex; Femizol-M; Gyno-Daktarin; Micatin; Miconazex; Monistat; Monistat-Derm; Oravig; Zeasorb-AF; Zimycan

$$$$


name: 1111
definition_checksum: 545cd23e7af43ae1f2b3de019c32088e
format: sdf
definition:
1111
  Mrv0541 02231215152D          

107107  0  0  1  0            999 V2000
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    7.1341    7.9909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    6.1057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4245    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    9.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    4.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6780    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    3.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0788    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    7.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    5.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  2  0  0  0  0
  1100  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  2  0  0  0  0
  2 24  2  0  0  0  0
  2103  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  2  0  0  0  0
  3 27  2  0  0  0  0
  3105  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  2  0  0  0  0
  4 30  2  0  0  0  0
  4106  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  2  0  0  0  0
  5 33  2  0  0  0  0
  5107  1  0  0  0  0
  6 56  2  0  0  0  0
  7 58  2  0  0  0  0
  8 60  2  0  0  0  0
  9 70  2  0  0  0  0
 10 71  2  0  0  0  0
 11 81  2  0  0  0  0
 12 88  1  0  0  0  0
 13 84  2  0  0  0  0
 14 95  1  0  0  0  0
 15 89  2  0  0  0  0
 16 93  2  0  0  0  0
 17 97  2  0  0  0  0
 18 98  2  0  0  0  0
 34 51  1  0  0  0  0
 34 56  1  0  0  0  0
 35 50  1  0  0  0  0
 35 60  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
 37 57  1  0  0  0  0
 37 70  1  0  0  0  0
 38 61  1  0  0  0  0
 38 81  1  0  0  0  0
 39 69  1  0  0  0  0
 39 71  1  0  0  0  0
 40 80  1  0  0  0  0
 40 84  1  0  0  0  0
 41 72  1  0  0  0  0
 41 93  1  0  0  0  0
 42 76  1  0  0  0  0
 42 89  1  0  0  0  0
 43 74  1  0  0  0  0
 43100  1  0  0  0  0
 44 77  1  0  0  0  0
 44103  1  0  0  0  0
 45 85  1  0  0  0  0
 45 97  1  0  0  0  0
 46 87  1  0  0  0  0
 46 98  1  0  0  0  0
 47 90  1  0  0  0  0
 47105  1  0  0  0  0
 48 94  1  0  0  0  0
 48106  1  0  0  0  0
 49101  1  0  0  0  0
 49107  1  0  0  0  0
 50 52  1  0  0  0  0
 50 56  1  0  0  0  0
 51 53  1  0  0  0  0
 51 58  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 64  1  0  0  0  0
 54 65  1  0  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 57 60  1  0  0  0  0
 57 62  1  0  0  0  0
 59 63  1  0  0  0  0
 59 71  1  0  0  0  0
 61 68  1  0  0  0  0
 61 70  1  0  0  0  0
 62 74  1  0  0  0  0
 63 77  1  0  0  0  0
 68 76  1  0  0  0  0
 69 78  1  0  0  0  0
 69 84  1  0  0  0  0
 72 81  1  0  0  0  0
 72 82  1  0  0  0  0
 73 75  1  0  0  0  0
 73 86  1  0  0  0  0
 73 92  1  0  0  0  0
 75 79  1  0  0  0  0
 78 90  1  0  0  0  0
 79 83  1  0  0  0  0
 80 88  1  0  0  0  0
 80 89  1  0  0  0  0
 82 94  1  0  0  0  0
 83 91  1  0  0  0  0
 85 93  1  0  0  0  0
 85 95  1  0  0  0  0
 86 99  1  0  0  0  0
 87 96  1  0  0  0  0
 87 97  1  0  0  0  0
 88102  1  0  0  0  0
 91 98  1  0  0  0  0
 95104  1  0  0  0  0
 96101  1  0  0  0  0
M  CHG  5  19  -1  22  -1  25  -1  28  -1  31  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01111

> <SMILES>
CCC(C)CCCCC(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS([O-])(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5

> <INCHI_KEY>
InChIKey=BSSIRFLGSWHWDE-UHFFFAOYSA-I

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
161.89602796630982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1633.588775306

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_FORMULA>
C58H105N16O28S5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfonatomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfonatomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonate

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-16.565025548261513

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
1634.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-3.846980032203965

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.3242150319284365

> <JCHEM_PKA_STRONGEST_BASIC>
6.463904565381295

> <JCHEM_POLAR_SURFACE_AREA>
706.7099999999995

> <JCHEM_REFRACTIVITY>
370.1856

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfonatomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfonatomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01111

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Colistimethate

> <SALTS>
Colistimethate sodium

$$$$


definition_checksum: f58ce37751f33a54fb3fadc8bc9ddacb
format: sdf
definition:
  Mrv0541 04191212162D          

 30 32  0  0  1  0            999 V2000
    9.8459   -4.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8459   -5.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -4.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -4.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0210   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -4.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -5.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -5.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -3.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246   -5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -5.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   -5.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247   -6.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01112

> <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.749728909236225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.068884198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9029734729999994

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
424.385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.97507618266688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149449980213596

> <JCHEM_PKA_STRONGEST_BASIC>
-1.149047285054373

> <JCHEM_POLAR_SURFACE_AREA>
173.76

> <JCHEM_REFRACTIVITY>
97.16580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefuroxime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01112

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefuroxime

> <SYNONYMS>
Cefuroxime; Cefuroximo; Cefuroximum

> <BRANDS>
Ceftin; Cefurax; Elobact; Kefurox; Oraxim; Sharox; Supacef; Zinacef; Zinnat

$$$$


name: 1113
definition_checksum: 3166aae5bf3318968fc8a0d0af9f569c
format: sdf
definition:
1113
  Mrv0541 02231215152D          

 25 27  0  0  0  0            999 V2000
    1.6500    0.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -2.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   -1.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.0324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -1.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2026   -3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.4953    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 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01113

> <SMILES>
COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

> <INCHI_KEY>
InChIKey=XQYZDYMELSJDRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.571627591782004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
339.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.0800750716666663

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
339.385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.025932127285557

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
95.51749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
papaverine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01113

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Papaverine

> <BRANDS>
Alapav; Albatran; Artegodan; Cardioverina; Cerebid; Cerespan; Delapav; Dilaves; Dispamil; Drapavel; Durapav; Dynovas; Mesotina; Myobid; Optenyl; Pameion; Pamelon; Panergon; Papacon; Papalease; Papaversan; Papital T.R.; Paptial T.R.; Pavabid; Pavacap; Pavacen; Pavadel; Pavagen; Pavakey; Pavased; Pavatest; Paverolan; Paveron; Pavnell; Qua Bid; Ro-Papav; Therapav; Vasal; Vaso-Pav

> <SALTS>
Papaverine Codecarboxylate; Papaverine Hydrochloride

$$$$


name: 1114
definition_checksum: 3a09b828c047fd1789014687d8c030ca
format: sdf
definition:
1114
  Mrv0541 02231215152D          

 19 20  0  0  1  0            999 V2000
    3.7935   -2.8876    0.0000 Cl  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
    4.5080    1.6500    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    0.8250    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   -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
    5.2224    0.4125    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
    2.3645    2.8876    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
    5.9370    0.8250    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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  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
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  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>
DB01114

> <SMILES>
CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

> <INCHI_KEY>
InChIKey=SOYKEARSMXGVTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.821200958347617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.123676325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.5849509150000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
274.788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474711663883962

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
80.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpheniramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01114

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorphenamine

> <SYNONYMS>
1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane; Chlorophenylpyridamine; Chlorphenamin; Chlorpheniramine; Clorfeniramina; γ-(4-chlorophenyl)-γ-(2-pyridyl)propyldimethylamine

> <BRANDS>
Aller-Chlor; Chlo-Amine; Chlor-Trimeton; Chlor-Tripolon; Haynon; Piriton

> <SALTS>
Chlorpheniramine maleate

$$$$


name: 1115
definition_checksum: 7d76550159a2a4f547f434d97b013054
format: sdf
definition:
1115
  Mrv0541 02231215152D          

 25 26  0  0  0  0            999 V2000
    6.6515   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  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 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  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  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01115

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

> <INCHI_KEY>
InChIKey=HYIMSNHJOBLJNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.845553195481514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.116486318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8154942816666662

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
346.3346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.32873774298485

> <JCHEM_POLAR_SURFACE_AREA>
110.45000000000002

> <JCHEM_REFRACTIVITY>
92.16470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifedipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01115

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nifedipine

> <BRANDS>
Adalat; Adapine; Afeditab; Afeditab CR; Coracten; Nifecard; Nifecor; Nifedical; NifedicalXL; Nifedipres; Procardia; Procardia XL

$$$$


name: 1116
definition_checksum: 4997dca224728f6edd7e53ed4beda4dd
format: sdf
definition:
1116
  Mrv0541 02231215152D          

 26 30  0  0  1  0            999 V2000
    2.9779    1.7856    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -0.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    0.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -0.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564   -2.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1726   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  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
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01116

> <SMILES>
O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1

> <INCHI_KEY>
InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13415435906711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
365.168759122

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C22H25N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibenzyl-4-oxo-8$l^{4}-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
2.324136726457387

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
365.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.99444997108513

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
105.43010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethaphan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01116

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trimethaphan

> <SYNONYMS>
Trimetaphan; Trimetaphanum

$$$$


definition_checksum: 76e4e7118b09e6e3bfa08328c0a79e90
format: sdf
definition:
 
  Mrv0541 02231215152D          
 
 26 29  0  0  1  0            999 V2000
   17.5799   -9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2899  -10.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8630  -10.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5832   -9.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2899  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0068   -9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1495   -9.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595  -11.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8699   -8.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2968   -8.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0068  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7169  -10.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4429  -10.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8732   -7.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7169  -11.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4429   -8.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -9.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -9.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4338  -12.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1506  -11.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1506  -12.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8606  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8606  -12.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5774  -12.7401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 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
 25 26  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 18 20  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01117

> <SMILES>
OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

> <INCHI_KEY>
InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55113071275029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.102272181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.997646357666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
366.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.23386811185948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126766087872874

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
103.10650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atovaquone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01117

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atovaquone

> <BRANDS>
MEPRON

$$$$


name: 1118
definition_checksum: 86231ab613cfba2d4a1f0b620809a955
format: sdf
definition:
1118
  Mrv0541 02231215152D          

 31 33  0  0  0  0            999 V2000
    6.2432    1.7958    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -1.0007    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4723    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6014    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    3.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 27  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01118

> <SMILES>
CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

> <INCHI_KEY>
InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.78106575686748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
645.023680639

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H29I2NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-diiodophenoxy}ethyl)diethylamine

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
7.635421424666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
645.3116

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.466812373080668

> <JCHEM_POLAR_SURFACE_AREA>
42.68

> <JCHEM_REFRACTIVITY>
145.05479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amiodarone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01118

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Amiodarone

> <SYNONYMS>
Amiodarona; Amiodaronum

> <BRANDS>
Amio-Aqueous IV; Aratac; Arycor; Atlansil; Cordarone; Nexterone; Pacerone; Tachyra

> <SALTS>
Amiodarone Hydrochloride

$$$$


name: 1119
definition_checksum: b615c8a81ec9b24a1c5ca687ed22c008
format: sdf
definition:
1119
  Mrv0541 02231215152D          

 14 15  0  0  0  0            999 V2000
    5.7524   -0.7138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.6947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.8895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  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 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01119

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.976404199625517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
229.991675875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.0004864536666664

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
230.671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.483197628193476

> <JCHEM_PKA_STRONGEST_BASIC>
1.3279042277162278

> <JCHEM_POLAR_SURFACE_AREA>
58.53

> <JCHEM_REFRACTIVITY>
54.84080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diazoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01119

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diazoxide

> <BRANDS>
Eudemine; Hyperstat; Proglycem

$$$$


definition_checksum: 5704eebc99faa02b800a576db694fd5b
format: sdf
definition:
  Mrv0541 11231309432D          

 24 26  0  0  0  0            999 V2000
    3.3002   -0.3808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857   -0.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0449   -2.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8257   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3072   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -0.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -3.0473    0.0000 H   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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  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  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01120

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)NC(=O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+

> <INCHI_KEY>
InChIKey=BOVGTQGAOIONJV-BETUJISGNA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.169187314732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3aR,6aS)-octahydrocyclopenta[c]pyrrol-2-yl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.7336410856666662

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
323.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.129428055678513

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07045587014073

> <JCHEM_PKA_STRONGEST_BASIC>
1.3823445842786881

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
83.87610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gliclazidum

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01120

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gliclazide

> <SYNONYMS>
1-(3-Azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea; 1-(Hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea; Gliclazida; Gliclazidum

> <BRANDS>
Diamicron; Diamicron MR; Mylan-Gliclazide; PMS-Gliclazide

$$$$


