# compounds

name: 213
definition_checksum: a6c7b4f138f288a97cf4be07698d0b13
format: sdf
definition:
213
  Mrv0541 02231214312D          

 26 28  0  0  1  0            999 V2000
    7.3097    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -1.4290    0.0000 N   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
    6.4846    0.0000    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
    7.7222   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.7145    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
    8.9597    0.0000    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
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    1.4290    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
   11.0222    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00213

> <SMILES>
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16844686637351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
383.075133083

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15F2N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methane]sulfinyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
383.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.75737352285693

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152252771451785

> <JCHEM_PKA_STRONGEST_BASIC>
3.554451857291244

> <JCHEM_POLAR_SURFACE_AREA>
86.33

> <JCHEM_REFRACTIVITY>
90.05200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00213

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pantoprazole

> <SYNONYMS>
Pantoprazol; Pantoprazolum

> <BRANDS>
Pantoloc; Pantozol; Protonix; Tecta

> <SALTS>
Pantoprazole Magnesium; Pantoprazole Sodium

$$$$


name: 214
definition_checksum: 2fb9e349070e04c3d9113453d1bf34d2
format: sdf
definition:
214
  Mrv0541 02231214312D          

 24 25  0  0  0  0            999 V2000
    5.9363   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -2.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -1.2374    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  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00214

> <SMILES>
CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

> <INCHI_KEY>
InChIKey=NGBFQHCMQULJNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1517443045435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
348.125611216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(3-methylphenyl)amino]pyridine-3-sulfonyl}-3-(propan-2-yl)urea

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8639035948569933

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
348.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.738516496384207

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.922537313388586

> <JCHEM_PKA_STRONGEST_BASIC>
4.19782418417848

> <JCHEM_POLAR_SURFACE_AREA>
100.19

> <JCHEM_REFRACTIVITY>
91.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
torasemide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00214

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Torasemide

> <SYNONYMS>
Torasemida; Torasemidum; Torsemide

> <BRANDS>
Demadex; Diuver; Examide; Luprac

$$$$


name: 215
definition_checksum: 4e7402263538f14f9764129a5edc00f5
format: sdf
definition:
215
  Mrv0541 02231214312D          

 24 26  0  0  1  0            999 V2000
    7.9618    1.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  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 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00215

> <SMILES>
CN(C)CCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

> <INCHI_KEY>
InChIKey=WSEQXVZVJXJVFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39617876167769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
324.163791509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21FN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
324.3919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.26

> <JCHEM_REFRACTIVITY>
94.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citalopram

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00215

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Citalopram

> <SYNONYMS>
Nitalapram 

> <BRANDS>
Akarin; Celapram; Celexa; Ciazil; Cilift; Cipram; Cipramil; Ciprapine; Citabax; Citalec; Citol; Citopam; Citox; Citrol; Dalsan; Elopram; Humorup; Oropram; Pramcit; Recital; Seropram; Talam; Talohexal; Temperax; Vodelax; Zentius; Zetalo

> <SALTS>
Citalopram Hydrobromide

$$$$


name: 77993
definition_checksum: 1ae9673bb88ed55131183e0ee591d1d6
format: sdf
definition:
77993
  Mrv0541 02231214312D          

 27 30  0  0  1  0            999 V2000
    3.7935    0.1625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223    0.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    0.9558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5470    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7346   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4001    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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00216

> <SMILES>
CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=PWVXXGRKLHYWKM-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98974308379417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
382.171498776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.7732624000000015

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MASS>
382.519

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.110288399657563

> <JCHEM_PKA_STRONGEST_BASIC>
8.373167080149452

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
110.94160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eletriptan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00216

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eletriptan

> <BRANDS>
Relpax

> <SALTS>
Eletriptan hydrobromide

$$$$


name: 2368
definition_checksum: 46a9bc12fc0f39b6ba413f639e18bfdd
format: sdf
definition:
2368
  Mrv0541 02231214312D          

 13 13  0  0  0  0            999 V2000
    3.0790    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00217

> <SMILES>
CN\C(NCC1=CC=CC=C1)=N/C

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=NIVZHWNOUVJHKV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.42707078399872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
177.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-3-benzyl-1,2-dimethylguanidine

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2665289659999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
177.2462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.405614447746379

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
54.50240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bethanidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00217

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bethanidine

> <SYNONYMS>
Betanidine; N,N'-dimethyl-N''-(phenylmethyl)-guanidine

> <BRANDS>
Esbatal

> <SALTS>
Bethanidine sulfate

$$$$


name: 218
definition_checksum: 7faf8e61eb97ca612b2ae7077ff452e7
format: sdf
definition:
218
  Mrv0541 02231214312D          

 31 35  0  0  1  0            999 V2000
    4.1869    1.4711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -1.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5251    2.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3001   -1.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4379    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4625   -1.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00218

> <SMILES>
[H][C@]12CN(C[C@@]1([H])NCCC2)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1

> <INCHI_KEY>
InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24465784304949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.175084476

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24FN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4989749388152805

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
401.4314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6861297847146455

> <JCHEM_PKA_STRONGEST_BASIC>
9.423932936543999

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
106.22399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxifloxacin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00218

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Moxifloxacin

> <BRANDS>
Avelox; MOXEZA; Vigamox

> <SALTS>
Moxifloxacin Hydrochloride

$$$$


name: 219
definition_checksum: 61c75284a7b270260cf3ba14507db5f8
format: sdf
definition:
219
  Mrv0541 02231214312D          

 25 26  0  0  1  0            999 V2000
    1.9058    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.3332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  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 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00219

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

> <INCHI_KEY>
InChIKey=GFRUPHOKLBPHTQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64711565047476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.253868959

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H34NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.19810528447174525

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MASS>
348.4996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534558822440351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31458397106459

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.61250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00219

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxyphenonium

> <BRANDS>
A-Spasm; Antispasmin; Antrenex; Antrenyl; Atrenex; Spasmophen

> <SALTS>
Oxyphenonium Bromide

$$$$


name: 220
definition_checksum: ed033ff82791cafecf28a25c7f9d293c
format: sdf
definition:
220
  Mrv0541 02231214312D          

 42 45  0  0  1  0            999 V2000
    3.7935    0.3077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.4048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.1673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5654   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
 20  3  1  6  0  0  0
  4 27  2  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
 21  8  1  6  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 41  1  6  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 34 39  2  0  0  0  0
 36 39  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00220

> <SMILES>
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

> <INCHI_KEY>
InChIKey=QAGYKUNXZHXKMR-HKWSIXNMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80175119669938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
567.313077633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H45N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.718828143297151

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
567.782

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.133902964318661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.317773751033906

> <JCHEM_PKA_STRONGEST_BASIC>
8.177132492136975

> <JCHEM_POLAR_SURFACE_AREA>
101.89999999999999

> <JCHEM_REFRACTIVITY>
162.67449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nelfinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00220

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nelfinavir

> <BRANDS>
Viracept

> <SALTS>
Nelfinavir mesylate

$$$$


name: 221
definition_checksum: 43c66c9f633ff03f658bdd6d82baeef4
format: sdf
definition:
221
  Mrv0541 02231214312D          

 17 17  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
    4.2365    0.9529    0.0000 C   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
    4.9509    0.5404    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
    5.6655    0.9529    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  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 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>
DB00221

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

> <INCHI_KEY>
InChIKey=HUYWAWARQUIQLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.386918103258996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
239.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.0474800607789256

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
239.3107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.644229308321894

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005785133925038

> <JCHEM_PKA_STRONGEST_BASIC>
9.011070484304096

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoetarine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00221

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoetarine

> <SYNONYMS>
Isoetarina; Isoetarinum; Isoetharine

> <BRANDS>
Bronkometer; Bronkosol

> <SALTS>
Isoetarine hydrochloride; Isoetharine mesylate

$$$$


name: 222
definition_checksum: 3594b937fc92f33a8dc761bd2fd1dca1
format: sdf
definition:
222
  Mrv0541 02231214312D          

 34 36  0  0  0  0            999 V2000
    4.5311    2.3766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    2.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    4.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    3.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -3.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    4.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    5.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1036    6.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -4.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996   -5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -6.0892    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  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00222

> <SMILES>
CCC1=C(C)CN(C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)

> <INCHI_KEY>
InChIKey=WIGIZIANZCJQQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.85790816140801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
490.224990908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H34N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-4-methyl-N-{2-[4-({[(4-methylcyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.120534472666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
490.616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.122872301188423

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3201777526248035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676713049169597

> <JCHEM_POLAR_SURFACE_AREA>
124.67999999999999

> <JCHEM_REFRACTIVITY>
129.8042

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-4-methyl-N-[2-(4-{[(4-methylcyclohexyl)carbamoyl]aminosulfonyl}phenyl)ethyl]-2-oxo-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00222

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glimepiride

> <SYNONYMS>
Glimepirida; Glimépiride; Glimepiridum

> <BRANDS>
Amaryl; GLIMPID; GLIMY

$$$$


definition_checksum: 91971c0c4226a09678a45ac7c361d403
format: sdf
definition:
  Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   17.4442   -5.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5947   -4.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1516   -5.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4442   -6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -5.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8873   -5.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3870   -4.3433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1516   -4.5980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7085   -5.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -4.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8680   -4.9942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3870   -5.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -7.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7085   -7.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3870   -3.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0010   -5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0010   -6.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -6.2109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6796   -3.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2654   -7.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4442   -4.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -3.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4442   -4.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -7.9087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0944   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8301   -3.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8873   -4.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5947   -6.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6930   -4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1810   -4.5522    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
  9  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 19  1  6  0  0  0
 14  4  1  0  0  0  0
 15  4  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
  5 29  1  6  0  0  0
 13  6  1  0  0  0  0
  6 28  1  1  0  0  0
 16  7  1  0  0  0  0
 11  7  1  0  0  0  0
 10  8  1  0  0  0  0
  8 24  1  1  0  0  0
 17  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 14 25  1  6  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 26 16  1  0  0  0  0
 18 17  1  0  0  0  0
 21 18  2  0  0  0  0
 27 26  1  0  0  0  0
 11 30  1  1  0  0  0
  7 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00223

> <SMILES>
[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=WXURHACBFYSXBI-XHIJKXOTSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94632951709178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
410.190480416

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28F2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,8S,10S,11S,13S,14R,15S,17S)-1,8-difluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.3418503866666678

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
410.4515

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.427039727833684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.418192099162177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330175673881957

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
102.31629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diflorasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00223

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diflorasone

> <SYNONYMS>
(6α,11β,16β)-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione

> <BRANDS>
ApexiCon; Florone; Florone E; Maxiflor; Psorcon

> <SALTS>
Diflorasone diacetate

$$$$


name: 224
definition_checksum: 819db43f7b5449b28051d3827e1bc2ae
format: sdf
definition:
224
  Mrv0541 02231214322D          

 45 49  0  0  1  0            999 V2000
    6.2816   -0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4087    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961    0.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671    1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5875   -3.8545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    0.3402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2544   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3452    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8597   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9598    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5491   -1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3180    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321    1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8690    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438   -3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 20  2  1  6  0  0  0
  3 19  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
 18  7  1  6  0  0  0
  7 24  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 29 35  1  0  0  0  0
 30 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 41  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 41 45  1  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00224

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=CBVCZFGXHXORBI-PXQQMZJSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.62769746136816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
613.362805017

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H47N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.809930858

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MASS>
613.7895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.211853983957067

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.191398216294694

> <JCHEM_PKA_STRONGEST_BASIC>
7.370810719431644

> <JCHEM_POLAR_SURFACE_AREA>
118.02999999999999

> <JCHEM_REFRACTIVITY>
175.8940999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indinavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00224

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indinavir

> <BRANDS>
Crixivan

> <SALTS>
Indinavir sulfate

$$$$


name: 60754
definition_checksum: 6f68409ae67dbc0c66d088f1a405d88a
format: sdf
definition:
60754
  Mrv0541 02231214322D          

 31 28  0  0  1  0            999 V2000
    1.1575    2.4751    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    1.8720    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5864    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7299    6.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7299    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    7.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.5376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4 27  2  0  0  0  0
  5 26  2  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 27  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  CHG  4   1   3   2  -1   6  -1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00225

> <SMILES>
O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3

> <INCHI_KEY>
InChIKey=XPCLDSMKWNNKOM-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34482048391146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
592.112803052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28GdN5O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate

> <JCHEM_LOGP>
-6.899185224487546

> <JCHEM_MASS>
591.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.7670532872903797

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.358507269977592

> <JCHEM_PKA_STRONGEST_BASIC>
8.966513921765356

> <JCHEM_POLAR_SURFACE_AREA>
188.31000000000003

> <JCHEM_REFRACTIVITY>
132.39839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00225

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadodiamide

> <BRANDS>
Omniscan

> <SALTS>
Gadodiamide hydrate

$$$$


name: 38521
definition_checksum: 001c25a369f525d8e5be9cd7e4d84ca8
format: sdf
definition:
38521
  Mrv0541 02231214322D          

 15 16  0  0  1  0            999 V2000
    3.7850   -0.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -0.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    1.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  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
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00226

> <SMILES>
NC(N)=NCC1COC2(CCCCC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)

> <INCHI_KEY>
InChIKey=HPBNRIOWIXYZFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2297074164034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
213.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6234137306666664

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
213.2768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.852489384944136

> <JCHEM_PKA_STRONGEST_BASIC>
12.555155657498025

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
56.5388

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanadrel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00226

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Guanadrel

> <SYNONYMS>
Guanadrelum

> <BRANDS>
Anarel; Hylorel

> <SALTS>
Guanadrel sulfate

$$$$


name: 227
definition_checksum: 65bd0794c7556a9d25b417bf80bac44e
format: sdf
definition:
227
  Mrv0541 02231214322D          

 30 32  0  0  1  0            999 V2000
    3.0790    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5309    1.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    1.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -2.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9217   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  6  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 19 15  1  1  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00227

> <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.112664928862706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
404.256274262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H36O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9021869143333325

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
404.5396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
113.18239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lovastatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00227

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lovastatin

> <SYNONYMS>
6-alpha-methylcompactin; 6α-methylcompactin; Lovastatina; Lovastatine; Lovastatinum

> <BRANDS>
Altocor; Altoprev; Mevacor

$$$$


name: 228
definition_checksum: 74691b674df69eaa30c6e53162297a55
format: sdf
definition:
228
  Mrv0541 02231214322D          

 10  9  0  0  1  0            999 V2000
    5.2224   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00228

> <SMILES>
FC(F)OC(F)(F)C(F)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H

> <INCHI_KEY>
InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.743590662177006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
183.971433418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2ClF5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.7992093016666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
184.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.979172640295099

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.065399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enflurane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00228

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enflurane

> <SYNONYMS>
2-chloro-1,1,2-trifluoroethyl difluoromethyl ether; Alyrane; Efrane; Enflurano; Enfluranum; Ethrane; Methylflurether

> <BRANDS>
Alyrane; Compound 347; Endurane; Enfluran; Ethrane

$$$$


name: 229
definition_checksum: 1072f977ed40eadbd5c45e3e49c501f3
format: sdf
definition:
229
  Mrv0541 02231214322D          

 35 38  0  0  1  0            999 V2000
    7.1740   -1.1463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    0.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -1.5552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    1.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025   -1.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7766   -0.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    1.3242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    1.4958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209   -0.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -0.7338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7204   -0.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7204    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820   -1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1195   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -1.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 18  9  1  1  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00229

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CCN(C)C)=C(N1C(=O)[C@H]2NC(=O)CC1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=QYQDKDWGWDOFFU-IUODEOHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.8683182512362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
525.103512339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23N9O4S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)acetamido]-3-[({1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.0857435970023865

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
525.628

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.261707912715334

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.794902086438576

> <JCHEM_PKA_STRONGEST_BASIC>
8.363572270472858

> <JCHEM_POLAR_SURFACE_AREA>
172.46

> <JCHEM_REFRACTIVITY>
142.33649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotiam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00229

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefotiam

> <SYNONYMS>
Cefotiamum; CTM

> <BRANDS>
Ceradon; Pansporin

> <SALTS>
Cefotiam hydrochloride

$$$$


name: 230
definition_checksum: 45aaf38df8db185335851bffab279007
format: sdf
definition:
230
  Mrv0541 02231214322D          

 11 10  0  0  1  0            999 V2000
    5.2224    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00230

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=AYXYPKUFHZROOJ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.08315475224093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
159.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H17NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(aminomethyl)-5-methylhexanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.3455846782464078

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
159.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.800920428196899

> <JCHEM_PKA_STRONGEST_BASIC>
10.229664216443084

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
43.68

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregabalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00230

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Pregabalin

> <SYNONYMS>
CI-1008; S-(+)-3-isobutylgaba

> <BRANDS>
Lyrica

$$$$


name: 231
definition_checksum: 2a6b0c89eb1988fe12ab62d113917c88
format: sdf
definition:
231
  Mrv0541 02231214322D          

 21 23  0  0  1  0            999 V2000
    2.8172   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00231

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

> <INCHI_KEY>
InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.321185781972662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.066555377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-hydroxy-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7873468803333337

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
300.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676492661664243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3993224777863982

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
81.01030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00231

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Temazepam

> <BRANDS>
Euhypnos; Norkotral; Normison; Nortem; Remestan; Restoril; Temaze; Temtabs

$$$$


name: 232
definition_checksum: abec75efac8eb3bb61555a68a0e8f188
format: sdf
definition:
232
  Mrv0541 02231214322D          

 20 21  0  0  1  0            999 V2000
    1.6498    1.7106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    0.9057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -0.7840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.3517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -1.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00232

> <SMILES>
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)

> <INCHI_KEY>
InChIKey=CESYKOGBSMNBPD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653761130306084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.956802649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11Cl2N3O4S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.5283252613333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
360.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.539645568265414

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.29168730608368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395929672638892

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
77.27770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00232

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methyclothiazide

> <BRANDS>
Aquatensen; Duretic; Enduron

$$$$


name: 233
definition_checksum: e5f36ce413dc46f525165d2c99e76a44
format: sdf
definition:
233
  Mrv0541 02231214322D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    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
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00233

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.29465219368035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminosalicylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00233

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminosalicylic Acid

> <SYNONYMS>
4-aminosalicylate; 4-aminosalicylic acid; p-aminosalicylic acid; para-amino salicylic acid; para-aminosalicylic acid; PAS

> <BRANDS>
Pamisyl; Paser; Rexipas; Rezipas

> <SALTS>
Aminosalicylate Sodium

$$$$


name: 234
definition_checksum: 44bb6f68e9cd04908e5c1b4353064c3d
format: sdf
definition:
234
  Mrv0541 02231214322D          

 24 26  0  0  1  0            999 V2000
    5.2224   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  2  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
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    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
    5.9370   -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
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    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
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796   -0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  6  2  1  1  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00234

> <SMILES>
[H][C@]1(CNCCO1)[C@@H](OC1=CC=CC=C1OCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBQGYUDMJHNJBX-OALUTQOASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.173117635979416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
313.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(S)-2-ethoxyphenoxy(phenyl)methyl]morpholine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.27581463

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
313.3908

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.910514199220149

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
89.48490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reboxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00234

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Reboxetine

> <BRANDS>
Davedax; Edronax; Norebox; Prolift; Solvex; Vestra

> <SALTS>
Reboxetine methanesulfonate

$$$$


name: 235
definition_checksum: 9a797cfdd642e1482e08c6a4328e3b61
format: sdf
definition:
235
  Mrv0541 02231214322D          

 16 17  0  0  0  0            999 V2000
    5.9370   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 N   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
    3.7935   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4620    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
    3.0791   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2870    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
    2.3645    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00235

> <SMILES>
CC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.455185599670727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
211.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.32901938366666683

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
211.2194

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.536810724750762

> <JCHEM_PKA_STRONGEST_BASIC>
4.817991459099392

> <JCHEM_POLAR_SURFACE_AREA>
65.78

> <JCHEM_REFRACTIVITY>
61.138100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milrinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00235

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Milrinone

> <SYNONYMS>
1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile

> <BRANDS>
Corotrop; Corotrope; Milrila; Primacor

> <SALTS>
Milrinone Lactate

$$$$


name: 236
definition_checksum: 3e18a9c9b10447f40c14754866731ba8
format: sdf
definition:
236
  Mrv0541 02231214322D          

 16 16  0  0  0  0            999 V2000
    1.6500   -3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    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
    2.3645   -0.4125    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
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    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
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00236

> <SMILES>
BrCCC(=O)N1CCN(CC1)C(=O)CCBr

> <INCHI_IDENTIFIER>
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2

> <INCHI_KEY>
InChIKey=NJBFOOCLYDNZJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.439271640930805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
353.95785306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16Br2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.4107813379999997

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
356.054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7181493734636274

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
69.45280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pipobroman

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00236

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pipobroman

> <BRANDS>
Vercite; Vercyte

$$$$


name: 237
definition_checksum: 0eeab3087a5466d287fb00faa657dcfc
format: sdf
definition:
237
  Mrv0541 02231214322D          

 15 15  0  0  1  0            999 V2000
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00237

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=ZRIHAIZYIMGOAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.410874790436942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.4486825816666666

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
212.2456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.151890058493215

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482024390046842

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
53.40189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butabarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00237

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butabarbital

> <SYNONYMS>
Secbutabarbital

> <BRANDS>
Butalan; Butisol; Sarisol No. 2

> <SALTS>
Butabarbital Sodium

$$$$


name: 238
definition_checksum: 17e0e7ee14a5ee25f4065025749d07d4
format: sdf
definition:
238
  Mrv0541 02231214322D          

 20 23  0  0  0  0            999 V2000
    4.7984    2.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    1.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406   -2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00238

> <SMILES>
CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

> <INCHI_KEY>
InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.79965668476118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.11676109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.488042778666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
266.2979

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.371185534086782

> <JCHEM_PKA_STRONGEST_BASIC>
5.05792102225345

> <JCHEM_POLAR_SURFACE_AREA>
58.120000000000005

> <JCHEM_REFRACTIVITY>
77.482

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nevirapine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00238

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nevirapine

> <SYNONYMS>
NEV; NVP

> <BRANDS>
Viramune; Viramune XR

$$$$


name: 5361463
definition_checksum: 6630c17c8395abae821f62316a02e137
format: sdf
definition:
5361463
  Mrv0541 02231214322D          

 26 28  0  0  0  0            999 V2000
    5.2224   -0.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00239

> <SMILES>
ClC1=CC(Cl)=C(CO\N=C(\CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18-

> <INCHI_KEY>
InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00972702778972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
426.981272881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl4N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethylidene][(2,4-dichlorophenyl)methoxy]amine

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.838766547333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MASS>
429.127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.738241434816746

> <JCHEM_POLAR_SURFACE_AREA>
39.41

> <JCHEM_REFRACTIVITY>
105.947

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiconazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00239

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxiconazole

> <SYNONYMS>
Oxiconazol; Oxiconazolum

> <BRANDS>
Oxistat; Oxizole

> <SALTS>
Oxiconazole nitrate

$$$$


definition_checksum: 6d5f50e9375fc75639d77aa09ce3c1e9
format: sdf
definition:
  Mrv0541 04191212112D          

 31 34  0  0  1  0            999 V2000
   15.6147   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6147   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3159   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -8.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3159   -7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -8.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -7.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7184   -7.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1622   -7.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1622   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4609   -6.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -6.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -7.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9047   -6.1981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134   -8.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   -6.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -6.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -5.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7184   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   -8.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   -6.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   -5.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -4.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   -4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1754   -8.9206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 16 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 27 30  1  0  0  0  0
  8 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00240

> <SMILES>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])[C@H](Cl)CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=FJXOGVLKCZQRDN-PHCHRAKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.61582394664343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.170351745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29ClO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9R,10S,11S,13R,14R,15S,17S)-9-chloro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.6837898096666655

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
408.916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.855255698218802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449505513849456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852473854340941

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
107.60839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alclometasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00240

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alclometasone

> <SYNONYMS>
7α-Chloro-16α-methylprednisolone

> <BRANDS>
Aclovate

> <SALTS>
Alclometasone dipropionate

$$$$


name: 241
definition_checksum: fc06d862d7fd601dd322e0d4ed0c269c
format: sdf
definition:
241
  Mrv0541 02231214322D          

 16 16  0  0  0  0            999 V2000
    4.7291    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5948    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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00241

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=UZVHFVZFNXBMQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.424209910653055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
224.2563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.151206288215347

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.481397724138178

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butalbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00241

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Butalbital

> <SYNONYMS>
5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione; 5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione; 5-isobutyl-5-allylbarbituric acid; allylbarbital; allylbarbitone

> <BRANDS>
Sandoptal

$$$$


name: 242
definition_checksum: 88b641774cf55e92872f1d36e30287e3
format: sdf
definition:
242
  Mrv0541 02231214322D          

 19 21  0  0  1  0            999 V2000
    1.6500   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    1.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6155    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 11  3  1  1  0  0  0
  4 14  1  0  0  0  0
 10  5  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00242

> <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=PTOAARAWEBMLNO-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.933311613576564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
285.062866982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClN5O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2817754633333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MASS>
285.687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784914754981045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886716048865388

> <JCHEM_PKA_STRONGEST_BASIC>
1.3268966303757452

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
67.18350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cladribine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00242

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cladribine

> <SYNONYMS>
2-CdA; 2-Chloro-2'-deoxy-beta-adenosine; 2-Chloro-2'-deoxyadenosine; 2-Chlorodeoxyadenosine; 2ClAdo; CldAdo

> <BRANDS>
Leustatin; Litak; Movectro; Mylinax

$$$$


name: 243
definition_checksum: 50c3e88afb101093e190f2c742cff916
format: sdf
definition:
243
  Mrv0541 02231214322D          

 31 33  0  0  1  0            999 V2000
    5.9370    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  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
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00243

> <SMILES>
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)

> <INCHI_KEY>
InChIKey=XKLMZUWKNUAPSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.21813650301277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.247106559

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H33N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.832460428666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
427.5365

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.254038357245086

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.600030535011875

> <JCHEM_PKA_STRONGEST_BASIC>
7.165346303523951

> <JCHEM_POLAR_SURFACE_AREA>
74.27000000000001

> <JCHEM_REFRACTIVITY>
123.46040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ranolazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00243

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ranolazine

> <BRANDS>
Ranexa

> <SALTS>
Ranolazine Dihydrochloride

$$$$


name: 244
definition_checksum: 84d97c50a0a61bb9b770b2b3248bab55
format: sdf
definition:
244
  Mrv0541 02231214322D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00244

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
InChIKey=KBOPZPXVLCULAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.263819873124916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.28978240563320434

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.475226170274773

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024188346479524

> <JCHEM_PKA_STRONGEST_BASIC>
5.871587939823654

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesalazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00244

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mesalazine

> <SYNONYMS>
3-carboxy-4-hydroxyaniline; 5-aminosalicylic acid; 5-ASA; m-Aminosalicylic acid; Mesalamine

> <BRANDS>
APRISO; Asacol; Asacolitin; Canasa; Claversal; Delzicol; Fisalamine; Lixacol; Mesasal; Pentasa; Rowasa; Salofalk

$$$$


definition_checksum: 153583a007bb002b64d74331937bef09
format: sdf
definition:
  Mrv0541 04191212112D          

 26 29  0  0  0  0            999 V2000
    5.0933   -5.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1822   -6.3701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6597   -5.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -5.9352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5215   -5.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -6.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -6.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697   -7.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -7.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -5.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -4.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -7.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -8.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953   -7.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2310   -5.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -8.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319   -9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618  -10.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628   -9.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293   -8.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -5.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  6  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  9 14  1  0  0  0  0
  5  1  1  0  0  0  0
 13 15  2  0  0  0  0
  1  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  2  1  0  0  0  0
 16 17  2  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
  1  8  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
  7  8  1  0  0  0  0
 14 20  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  2 10  1  0  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
  4 11  1  1  0  0  0
  5 25  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00245

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

> <INCHI_KEY>
InChIKey=GIJXKZJWITVLHI-PMOLBWCYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41582380411035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.185400473333332

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
307.4293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.543271456614093

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
94.24040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benztropine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00245

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzatropine

> <SYNONYMS>
3-alpha-(diphenylmethoxy)tropane; 3endo-benzhydryloxytropane; 3α-(diphenylmethoxy)-1αH,5αH-tropane; 3α-(diphenylmethoxy)tropane; 3α-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane; Benzatropina; Benzatropinum; Benztropine; Tropine Benzohydryl Ether

> <BRANDS>
Apo-Benztropine; Cogentin; Cogentinol; PMS Benztropine

> <SALTS>
Benzatropine mesylate

$$$$


name: 246
definition_checksum: a3d9a49e83cf0051e7f38f8b6fdd2513
format: sdf
definition:
246
  Mrv0541 02231214322D          

 28 32  0  0  0  0            999 V2000
    5.8073    3.0921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928    0.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -0.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    2.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9507    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218    2.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517   -3.4171    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
  2 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  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 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 22  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00246

> <SMILES>
ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)

> <INCHI_KEY>
InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95709596112768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.112459711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21ClN4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.304046458666667

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MASS>
412.936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.886130352471191

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.181677746261201

> <JCHEM_PKA_STRONGEST_BASIC>
7.0878561845648225

> <JCHEM_POLAR_SURFACE_AREA>
48.470000000000006

> <JCHEM_REFRACTIVITY>
116.72480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ziprasidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ziprasidone

> <BRANDS>
Geodon; Zeldox

> <SALTS>
Ziprasidone hydrochloride; Ziprasidone mesylate trihydrate

$$$$


definition_checksum: 4be64299c07e0e589842c243936ecf06
format: sdf
definition:
  Mrv0541 04191212112D          

 27 30  0  0  0  0            999 V2000
   -3.6241    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4807    1.3259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1952    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.3585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    2.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00247

> <SMILES>
[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1

> <INCHI_KEY>
InChIKey=KPJZHOPZRAFDTN-NQUBZZJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.406638307352964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
353.210327123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.816894446333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
353.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.999869651456585

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00651187764884

> <JCHEM_PKA_STRONGEST_BASIC>
7.854388664235875

> <JCHEM_POLAR_SURFACE_AREA>
57.5

> <JCHEM_REFRACTIVITY>
104.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00247

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methysergide

> <SYNONYMS>
1-Methyllysergic acid butanolamide; Methysergidum; Metisergido; N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide

> <BRANDS>
Deseril; Desernil; Sansert

> <SALTS>
Methysergide maleate

$$$$


name: 248
definition_checksum: 9687902fcceec365158da3cb8cc8aeda
format: sdf
definition:
248
  Mrv0541 02231214332D          

 35 38  0  0  1  0            999 V2000
    2.3788   -0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.4203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2796   -1.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8143   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9940   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    3.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 24  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00248

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

> <INCHI_KEY>
InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.495202152505456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
451.294725453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H37N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(dimethylamino)propyl]-3-ethyl-1-{[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]carbonyl}urea

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.5785162679999996

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
451.6043

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.065609828855507

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.248915988620418

> <JCHEM_PKA_STRONGEST_BASIC>
9.320571036379302

> <JCHEM_POLAR_SURFACE_AREA>
71.67999999999999

> <JCHEM_REFRACTIVITY>
133.5029

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cabergoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00248

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cabergoline

> <SYNONYMS>
Cabergolina; Cabergolinum

> <BRANDS>
Cabaser; Dostinex

$$$$


name: 249
definition_checksum: d4b52d74126cbef15e8680a655cd6806
format: sdf
definition:
249
  Mrv0541 02231214332D          

 17 18  0  0  1  0            999 V2000
    4.5079    1.9573    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -2.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.5177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4115   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9764   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  9  3  1  1  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00249

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(I)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05630388305577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
353.971264892

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11IN2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5289186266666662

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MASS>
354.0985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907878894441737

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.05608275887248

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978083591952415

> <JCHEM_POLAR_SURFACE_AREA>
99.09999999999998

> <JCHEM_REFRACTIVITY>
64.40390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
idoxuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00249

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Idoxuridine

> <SYNONYMS>
5-iodo-2'-deoxyuridine; 5-Iododeoxyuridine; Idoxuridin; IdU; Iododeoxyridine; Iodoxuridine

> <BRANDS>
Dendrid; Herpid; Herpidu; Herplex; Idulea; Idustatin; Keresid; Oftan IDU; Virexen

$$$$


name: 250
definition_checksum: e370f8469dd15cb9cf973368794e3965
format: sdf
definition:
250
  Mrv0541 02231214332D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4751    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  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00250

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <INCHI_KEY>
InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05031116592678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
248.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-aminobenzene)sulfonyl]aniline

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2702285519999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
248.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391712007947518

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
68.99100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-aminobenzenesulfonyl)aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00250

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dapsone

> <SYNONYMS>
1,1'-Sulfonylbis[4-aminobenzene]; 4,4'-Diaminodiphenyl sulfone; 4,4'-Diaminodiphenyl sulphone; 4,4'-Diaminodiphenylsulfone; 4,4'-Sulfonylbisbenzeneamine; 4,4'-Sulfonyldianilin; 4,4'-sulfonyldianiline

> <BRANDS>
Aczone

$$$$


name: 251
definition_checksum: 317cb463704862c5687ee7a1f2b563cb
format: sdf
definition:
251
  Mrv0541 02231214332D          

 36 40  0  0  1  0            999 V2000
    2.8383   -1.3940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.8691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0923   -0.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    1.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0113    2.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4420    2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8397    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3981    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0551    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -0.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7959    3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    0.2156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6798    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674    3.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4090    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818   -2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 36  2  0  0  0  0
 10 34  2  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 19  1  6  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  6  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00251

> <SMILES>
CC(C)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1

> <INCHI_KEY>
InChIKey=BLSQLHNBWJLIBQ-OZXSUGGESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.15330616306304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
531.180395297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31Cl2N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-(propan-2-yl)piperazine

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.374220876333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
532.462

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.409370512807275

> <JCHEM_POLAR_SURFACE_AREA>
64.88

> <JCHEM_REFRACTIVITY>
153.18939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00251

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terconazole

> <BRANDS>
Terazol; Terazol 3; Zazole

$$$$


name: 1775
definition_checksum: f6d9f6a37ba96fac38bf953edb0c891f
format: sdf
definition:
1775
  Mrv0541 02231214332D          

 19 21  0  0  0  0            999 V2000
    3.5022    1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    0.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988    0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4066    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00252

> <SMILES>
O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

> <INCHI_KEY>
InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.481526782246732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diphenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.1479203806666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
252.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.714766209042523

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.466258048092149

> <JCHEM_PKA_STRONGEST_BASIC>
-9.048670716437757

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.18230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenytoin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00252

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenytoin

> <SYNONYMS>
5,5-Diphenyl-imidazolidine-2,4-dione; 5,5-diphenylimidazolidine-2,4-dione; 5,5-diphenyltetrahydro-1H-2,4-imidazoledione	; Fenitoina; Phenytoine; Phenytoinum

> <BRANDS>
Dilantin; Dilantin-125; Epanutin; Eptoin; Phenytek

> <SALTS>
Phenytoin Sodium 

$$$$


name: 253
definition_checksum: 92cb6309d16ce2dafe6ec75f2a84445b
format: sdf
definition:
253
  Mrv0541 02231214332D          

 28 31  0  0  1  0            999 V2000
    3.9559    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0993    0.8537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.3838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703    0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -0.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.8537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799    1.1052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8799   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.6784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1363    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -0.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 20  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  6  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  6  0  0  0
 16 22  2  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00253

> <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.916409731169125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
344.23514489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H32O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,8S,10S,11S,14S,15S,17S)-14-acetyl-17-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.1268587000000005

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
344.4877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.73356965070513

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.136773343262778

> <JCHEM_PKA_STRONGEST_BASIC>
-0.259491695774292

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.84639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
medrysone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00253

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Medrysone

> <BRANDS>
HMS

$$$$


definition_checksum: 089257baad144db72645c59c242a0485
format: sdf
definition:
 
  Mrv0541 02231214332D          
 
 34 37  0  0  1  0            999 V2000
   17.9362   -9.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9533  -10.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6558   -9.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2306   -9.0021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2132  -10.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6314  -10.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3578   -9.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5111   -9.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5467  -10.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2098  -11.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3508  -10.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6024  -11.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0845   -9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7986   -8.9915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7916  -10.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0599  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0859   -9.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0825  -10.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7916  -11.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7830  -10.2839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0771  -11.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3629   -8.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3665  -10.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   -9.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503  -10.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3665  -11.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8018   -7.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6694   -7.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3998   -7.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9526   -7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9292   -8.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   -8.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2245   -7.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208  -11.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
 14 27  1  6  0  0  0
  3 28  1  6  0  0  0
  1  2  1  0  0  0  0
 28 29  1  0  0  0  0
  1  3  1  0  0  0  0
 28 30  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  8 32  1  6  0  0  0
  2  6  1  0  0  0  0
  4 33  1  6  0  0  0
  3  7  1  0  0  0  0
  2 34  1  6  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00254

> <SMILES>
[H][C@@]12[C@@H](C)C3=C(C(O)=CC=C3)C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

> <INCHI_KEY>
InChIKey=JBIWCJUYHHGXTC-AKNGSSGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.88236658408105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
444.153265754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-3.4356368980531804

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
444.4346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.674903996767855

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2352759547193397

> <JCHEM_PKA_STRONGEST_BASIC>
7.751996038861081

> <JCHEM_POLAR_SURFACE_AREA>
181.61999999999998

> <JCHEM_REFRACTIVITY>
113.89189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxycycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00254

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Doxycycline

> <SYNONYMS>
6-alpha-deoxy-5-oxytetracycline; 6α-deoxy-5-oxytetracycline

> <BRANDS>
Adoxa; Alodox; Atridox; Doryx; Doxy; Doxycin; Doxylin; Jenacyclin; Microdox; Monodox; Morgidox; NicAzelDoxyKit; Nu-Doxycycline; Ocudox; Oracea; Periostat; Supracyclin; Vibra-Tabs; Vibramycin

> <SALTS>
Doxycycline hyclate; Doxycycline hydrochloride

$$$$


name: 255
definition_checksum: 2c4221ba6169169f7f5f00540e4fe1cb
format: sdf
definition:
255
  Mrv0541 02231214332D          

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

> <DATABASE_ID>
DB00255

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

> <INCHI_KEY>
InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.68848392059201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.193882748

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
268.3502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.731491526289267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12919852418957

> <JCHEM_PKA_STRONGEST_BASIC>
-5.956792337140983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.24060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00255

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diethylstilbestrol

> <SYNONYMS>
(E)-3,4-bis(4-hydroxyphenyl)-3-hexene; 4,4'-dihydroxy-α,β-diethylstilbene; DES; Stilboestrol; trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; trans-Diethylstilbesterol; trans-Diethylstilbestrol; trans-Diethylstilboesterol; α,α'-diethyl-(E)-4,4'-stilbenediol

> <BRANDS>
Distilbene; Stilbestrol; Stilbetin

$$$$


definition_checksum: d4534264a326e033928ff34b179e59df
format: sdf
definition:
 
  Mrv0541 02231214332D          
 
 45 48  0  0  1  0            999 V2000
    7.3427  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0571  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6296  -14.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9151  -13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -15.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586  -14.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.8603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0571  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -16.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151  -16.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -13.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864  -15.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979  -15.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862  -16.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1939  -15.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979  -15.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978  -15.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2998  -15.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006  -15.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7022  -15.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -15.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1047  -15.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032  -16.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6773  -16.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1062  -16.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4861  -13.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728  -13.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1952  -13.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -13.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3440  -13.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6220  -12.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510  -12.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296  -15.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 11 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 10 38  1  6  0  0  0
 10 39  1  1  0  0  0
  9 40  1  6  0  0  0
 13 41  1  6  0  0  0
 18 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00256

> <SMILES>
[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(=O)NCNCCCC[C@H](N)C(O)=O)=C(O)[C@H]2N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

> <INCHI_KEY>
InChIKey=AHEVKYYGXVEWNO-UEPZRUIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
62.87541329559511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
602.258793456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-[({[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracen-2-yl]formamido}methyl)amino]-2-aminohexanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-8.298649102806456

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
602.6328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5830571712574284

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4019689064642926

> <JCHEM_PKA_STRONGEST_BASIC>
9.498336165371285

> <JCHEM_POLAR_SURFACE_AREA>
242.98

> <JCHEM_REFRACTIVITY>
154.50959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lymecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00256

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lymecycline

> <SYNONYMS>
N-Lysinomethyltetracycline; Tetracycline-L-methylene lysine; Tetracycline-L-methylenelysine

> <BRANDS>
Eficiclina; Tetralisal; Tetralysal

$$$$


name: 257
definition_checksum: 965eca0cfb90ec5e6230da205bd892fc
format: sdf
definition:
257
  Mrv0541 02231214332D          

 25 28  0  0  0  0            999 V2000
    2.6961   -1.4598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00257

> <SMILES>
ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H

> <INCHI_KEY>
InChIKey=VNFPBHJOKIVQEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.248842985286885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
344.108026261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.8394516706666675

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MASS>
344.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.62392164146992

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
103.76450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clotrimazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00257

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clotrimazole

> <SYNONYMS>
1-((2-Chlorophenyl)diphenylmethyl)-1H-imidazole; 1-(o-Chloro-α,α-diphenylbenzyl)imidazole; 1-(o-Chlorotrityl)imidazole; 1-(α-(2-Chlorophenyl)benzhydryl)imidazole

> <BRANDS>
Canesten; Canifug; Clotrimaderm; Empecid; FemCare; Fungicip; Gyne-Lotrimin; Lotrimin; Mycelex; Myclo-Derm; Myclo-Gyne

$$$$


name: 6116
definition_checksum: 055221ce93934bab79c34bf5cb1691c7
format: sdf
definition:
6116
  Mrv0541 02231214332D          

  9  6  0  0  0  0            999 V2000
    3.7932    0.2063    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0788    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5077    0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00258

> <SMILES>
[Ca++].CC([O-])=O.CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2

> <INCHI_KEY>
InChIKey=VSGNNIFQASZAOI-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.956147569023997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
157.989199835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6CaO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium diacetate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MASS>
158.166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.4808

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(acetate ion)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00258

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Calcium Acetate

> <SYNONYMS>
Brown acetate of lime; calcium ethanoate; calcium(II) acetate; Gray acetate of lime; Lime acetate; Lime pyrolignite

> <BRANDS>
ELIPHOS; PhosLo; Phoslyra

$$$$


name: 259
definition_checksum: 0a66670e4bdede78c20e22096ce28fec
format: sdf
definition:
259
  Mrv0541 02231214332D          

 11 11  0  0  0  0            999 V2000
    2.4751    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00259

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.248819900649025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
172.0306482

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.24964936833333337

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MASS>
172.205

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.990054903867138

> <JCHEM_PKA_STRONGEST_BASIC>
2.2653256426712796

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
42.91630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfanilamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00259

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfanilamide

> <SYNONYMS>
P-Aminobenzenesulfamide; P-Aminobenzenesulfonamide; Streptocide; Sulfamine; Sulphanilamide

> <BRANDS>
AVC Vaginal; Streptocid

$$$$


definition_checksum: 796abd97468fb8aa719505ac180b8e39
format: sdf
definition:
  Mrv0541 04191212112D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8974   -1.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  1  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00260

> <SMILES>
N[C@@H]1CONC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.866828037173109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
102.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-amino-1,2-oxazolidin-3-one

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-2.421332341545318

> <ALOGPS_LOGS>
0.93

> <JCHEM_MASS>
102.0919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.998851660051976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.210086895651751

> <JCHEM_PKA_STRONGEST_BASIC>
8.36186365215875

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
21.848800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00260

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cycloserine

> <SYNONYMS>
(+)-4-Amino-3-isoxazolidinone; alpha-Cycloserine; D-Cycloserine; α-Cycloserine

> <BRANDS>
Cycloserine; Oxamycin; Seromycin; Tisomycin

$$$$


definition_checksum: 9023bebec6100c553e21a83b2ca15377
format: sdf
definition:
  Mrv0541 04191212112D          

 16 18  0  0  0  0            999 V2000
    4.5232   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -1.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.2734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.4547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7928   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8 10  2  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00261

> <SMILES>
ClC1=CC=C2N=C3NC(=O)CN3CC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)

> <INCHI_KEY>
InChIKey=OTBXOEAOVRKTNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.610620596496467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.996617275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7Cl2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.9439308199999998

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
256.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.548791740536455

> <JCHEM_PKA_STRONGEST_BASIC>
3.6198612137806108

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
63.250600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anagrelide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00261

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Anagrelide

> <BRANDS>
Agrylin; Xagrid

> <SALTS>
Anagrelide Hydrochloride

$$$$


name: 262
definition_checksum: a06552f81cc0b29613341c81486e9843
format: sdf
definition:
262
  Mrv0541 02231214332D          

 12 11  0  0  0  0            999 V2000
    7.3659   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00262

> <SMILES>
ClCCNC(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

> <INCHI_KEY>
InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.795479653468988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.007181961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9Cl2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.0226562823333332

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
214.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96314288261912

> <JCHEM_PKA_STRONGEST_BASIC>
-5.344505514075846

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
46.9797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(2-chloroethyl)-1-nitrosourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00262

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carmustine

> <SYNONYMS>
BCNU; bis-chloroethylnitrosourea; N,N'-Bis(2-chloroethyl)-N-nitrosourea

> <BRANDS>
Becenun; BiCNU; Carmubris; Carustine; Gliadel; Gliadel Wafer; Nitrumon

$$$$


name: 263
definition_checksum: 6ec9353c11b7a36eb33ab34456cf0bc8
format: sdf
definition:
263
  Mrv0541 02231214332D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.0920    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00263

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

> <INCHI_KEY>
InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92608944822496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.067761987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7306131126666664

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
267.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.804935006005729

> <JCHEM_PKA_STRONGEST_BASIC>
2.1668008239015366

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.91860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfisoxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00263

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfisoxazole

> <SYNONYMS>
Sulfadimethylisoxazole; Sulfafurazol; Sulfafurazole; Sulfaisoxazole; Sulfasoxazole; Sulfisonazole; Sulfisoxasole; Sulfisoxazol; Sulfofurazole; Sulphafurazol; Sulphafurazole; Sulphaisoxazole; Sulphisoxazol; Sulphofurazole

> <BRANDS>
Gantrisin; Neoxazol

> <SALTS>
Acetyl sulfisoxazole

$$$$


name: 264
definition_checksum: 4ab651be2b1f6d8000f8359a7e8595f0
format: sdf
definition:
264
  Mrv0541 02231214332D          

 19 19  0  0  1  0            999 V2000
    3.0791    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    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
    3.0791   -1.8563    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
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  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
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00264

> <SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

> <INCHI_KEY>
InChIKey=IUBSYMUCCVWXPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.89589107426743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl}(propan-2-yl)amine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7586571139999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
267.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.69760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metoprolol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00264

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Metoprolol

> <SYNONYMS>
(RS)-Metoprolol; 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

> <BRANDS>
Corvitol; Dutoprol; Lopressor; Minax; Selokeen; TOPROL; Toprol-XL; TOPROLXL

> <SALTS>
Metoprolol succinate; Metoprolol tartrate

$$$$


name: 265
definition_checksum: 7e0ad568b8dd95b72c9f81c8fb56772c
format: sdf
definition:
265
  Mrv0541 02231214332D          

 15 15  0  0  0  0            999 V2000
    4.5080    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    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
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    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
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    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
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00265

> <SMILES>
CCN(C(=O)C=CC)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4+

> <INCHI_KEY>
InChIKey=DNTGGZPQPQTDQF-XBXARRHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.071550890834295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
203.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-N-(2-methylphenyl)but-2-enamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.088179597666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
203.2802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.601318679612301

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
64.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotamiton

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00265

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Crotamiton

> <BRANDS>
Crotamitex; Euracin; Eurax

$$$$


definition_checksum: 6157f55e6a82d76c9748f65d597946df
format: sdf
definition:
  Mrv0541 04191212112D          

 25 28  0  0  0  0            999 V2000
    3.7294   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -5.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -2.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -5.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -2.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  2  0  0  0  0
  7  5  1  0  0  0  0
 10  6  1  0  0  0  0
  7  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 21 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 16  2  0  0  0  0
 19 17  1  0  0  0  0
 22 18  1  0  0  0  0
 19 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00266

> <SMILES>
OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

> <INCHI_KEY>
InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31505969606336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
336.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-1.5927893718444859

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
336.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.35400343846115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.942615868512426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1001245556623425

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
89.19280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dicumarol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00266

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dicoumarol

> <SYNONYMS>
bis-3,3'-(4-hydroxycoumarinyl)methane; bis-hydroxycoumarin; di-(4-hydroxy-3-coumarinyl)methane; Dicumarol

$$$$


definition_checksum: 9780db8b1d6536343a690a67edbf3882
format: sdf
definition:
  Mrv0541 04191212112D          

 34 37  0  0  0  0            999 V2000
   19.6254   -0.1331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109   -0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9109   -1.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0859   -0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0859   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   -2.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109   -3.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3399   -3.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3715   -0.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109    0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570   -1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425    0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570    1.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6570    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9585   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4434   -1.6255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2281   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2281   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1335   -0.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5026   -1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0544   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -1.3706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2680   -1.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4833   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4833   -2.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2680   -2.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7529   -2.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4815   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  1  0  0  0
  2 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 26  2  0  0  0  0
  5 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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00267

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1

> <INCHI_KEY>
InChIKey=HJJDBAOLQAWBMH-YCRCPZNHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03942523758754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
511.051476769

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N9O5S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.8305956767772057

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
511.558

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802941968115748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.036699292379528

> <JCHEM_PKA_STRONGEST_BASIC>
4.14174647538487

> <JCHEM_POLAR_SURFACE_AREA>
190.81

> <JCHEM_REFRACTIVITY>
133.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefmenoxime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00267

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefmenoxime

> <SYNONYMS>
Cefmenoxima; Cefmenoximum

> <BRANDS>
Bestcall; Cefmax; Tacef

> <SALTS>
Cefmenoxime hydrochloride

$$$$


name: 268
definition_checksum: 6e8163b0272182ad4c021a210153c5a7
format: sdf
definition:
268
  Mrv0541 02231214332D          

 19 20  0  0  0  0            999 V2000
    6.5951   -1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00268

> <SMILES>
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

> <INCHI_KEY>
InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19349866501594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0607688583333332

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MASS>
260.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.550650015545543

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.235697578459842

> <JCHEM_PKA_STRONGEST_BASIC>
10.172217699351425

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
81.4278

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ropinirole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00268

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ropinirole

> <SYNONYMS>
Ropinirol; Ropinirolum

> <BRANDS>
Adartrel; ReQuip; ReQuip CR; ReQuip XL; Ronirol

> <SALTS>
Ropinirole Hydrochloride

$$$$


name: 270
definition_checksum: a0ec9dec5cd191a7edbb5a89a426fe3e
format: sdf
definition:
270
  Mrv0541 02231214332D          

 27 29  0  0  1  0            999 V2000
    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
    7.1991   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.2557    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
    6.7176   -0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -2.1572    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
    5.9370   -1.0808    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
    4.5080   -1.0808    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    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -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
    1.6500    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    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 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 21  2  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 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00270

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3

> <INCHI_KEY>
InChIKey=HMJIYCCIJYRONP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38681687272389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
371.148120797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.9989157586666682

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
371.3871

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.329899293934086

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.08420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isradipine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00270

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isradipine

> <SYNONYMS>
Isradipino; Isradipinum

> <BRANDS>
Clivoten; DynaCirc; Dynacirc CR; Esradin; Lomir; Prescal

$$$$


name: 2140
definition_checksum: 3be123fcff45fabad694823c45cf255a
format: sdf
definition:
2140
  Mrv0541 02231214332D          

 20 20  0  0  0  0            999 V2000
    2.3645    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -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
    3.0790    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2375    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
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00271

> <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

> <INCHI_KEY>
InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.428271697292196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
613.769637046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9I3N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diacetamido-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.8930828936666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
613.9136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.841682571367873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1676699700991264

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240460823875686

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
103.12769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diatrizoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00271

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diatrizoate

> <SYNONYMS>
3,5-diacetamido-2,4,6-triiodobenzoic acid; Amidotrizoate; Amidotrizoic Acid; Diatrizoic acid

> <BRANDS>
Cardiografin; Gastrografin; Hypaque; MD-GASTROVIEW; Odiston; Urovison; Urovist

> <SALTS>
Diatrizoate meglumine; Diatrizoate sodium

$$$$


name: 272
definition_checksum: a03798e0b6b82174b8878194cb60ed68
format: sdf
definition:
272
  Mrv0541 02231214342D          

  8  8  0  0  0  0            999 V2000
    2.3174   -0.3790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00272

> <SMILES>
NCCC1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)

> <INCHI_KEY>
InChIKey=JXDFEQONERDKSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.96052701481223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
111.079647303

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-pyrazol-5-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.6168408933333334

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
111.1451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.517150194841271

> <JCHEM_PKA_STRONGEST_BASIC>
9.794893123882412

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
32.9617

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00272

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Betazole

> <SYNONYMS>
1H-pyrazole-3-ethanamine; 3-(beta-aminoethyl)pyrazole; 3-(β-aminoethyl)pyrazole; Ametazole; Betazol; Betazolum

> <BRANDS>
Gastramine; Histalog

> <SALTS>
Betazole hydrochloride

$$$$


name: 273
definition_checksum: 13c73fc925892eb134ac9098b93a006f
format: sdf
definition:
273
  Mrv0541 02231214342D          

 25 27  0  0  1  0            999 V2000
    7.1521    0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    0.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    1.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5796    0.3916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0086    0.3916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5796    1.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2941    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  6  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 14 25  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00273

> <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

> <INCHI_KEY>
InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42098488706586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.098787343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21NO8S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.12695973433333307

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
339.362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057933607165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723039569510656

> <JCHEM_POLAR_SURFACE_AREA>
115.54

> <JCHEM_REFRACTIVITY>
72.30200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topiramate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00273

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Topiramate

> <SYNONYMS>
Tipiramate; Topiramatum

> <BRANDS>
QUDEXY; Topamax; Trokendi XR

$$$$


name: 274
definition_checksum: d2ae968ecd981729f7f050a491e549c7
format: sdf
definition:
274
  Mrv0541 02231214342D          

 31 33  0  0  1  0            999 V2000
    5.8137   -0.4708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321   -1.4958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -0.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850   -0.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    1.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792   -2.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600   -0.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3600    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4211   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681   -2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977   -0.6962    0.0000 H   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 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  2  0  0  0  0
 15 30  3  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 26  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00274

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1

> <INCHI_KEY>
InChIKey=SNBUBQHDYVFSQF-HIFRSBDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5028713312946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
471.045328759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N7O5S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-{2-[(cyanomethyl)sulfanyl]acetamido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.6482911503333334

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
471.534

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.717300452104524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3825633619957123

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7259092744982931

> <JCHEM_POLAR_SURFACE_AREA>
163.33

> <JCHEM_REFRACTIVITY>
124.57069999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefmetazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00274

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefmetazole

> <SYNONYMS>
Cefmetazolo; Cefmetazolum

> <BRANDS>
Zefazone

> <SALTS>
Cefmetazole sodium

$$$$


definition_checksum: ae1f387dbdfc4f942f9314037588365d
format: sdf
definition:
  Mrv0541 04191212112D          

 33 36  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 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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   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
    2.2136    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    5.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    5.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5 17  2  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
 18  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 21 18  1  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
 20 29  1  0  0  0  0
 29 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00275

> <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <INCHI_KEY>
InChIKey=VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46109228955917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
446.206638728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1421836780318553

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
446.5016

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.960543714059866

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9103581952252084

> <JCHEM_PKA_STRONGEST_BASIC>
5.5694484713200865

> <JCHEM_POLAR_SURFACE_AREA>
129.81

> <JCHEM_REFRACTIVITY>
137.3237

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olmesartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00275

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Olmesartan

> <SYNONYMS>
Olmesartan medoxomil

> <BRANDS>
Benicar; Erastapex; Golme; Olmetec; WinBP

$$$$


name: 276
definition_checksum: 4facd0f459168ea5ac2dfe2a20cda150
format: sdf
definition:
276
  Mrv0541 02231214342D          

 28 31  0  0  0  0            999 V2000
    6.7073    2.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -2.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.0768    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 27  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00276

> <SMILES>
COC1=C(NC2=C3C=CC=CC3=NC3=CC=CC=C23)C=CC(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

> <INCHI_KEY>
InChIKey=XCPGHVQEEXUHNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64806164743931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.114712179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(acridin-9-yl)amino]-3-methoxyphenyl}methanesulfonamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.161621245666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
393.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.477329386510522

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.824812748358678

> <JCHEM_PKA_STRONGEST_BASIC>
8.444943738330952

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
107.69010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00276

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amsacrine

> <SYNONYMS>
4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide; Acridinyl anisidide; m-AMSA; mAMSA

> <BRANDS>
Amekrin; AMSA P-D; Amsidine; Amsidyl

$$$$


name: 277
definition_checksum: 099de5f1cae60dac4504aa6b2b8a76f6
format: sdf
definition:
277
  Mrv0541 02231214342D          

 13 14  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    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
    3.7935    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
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00277

> <SMILES>
CN1C2=C(NC=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.85540087856322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.06472552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
180.164

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theophylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00277

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Theophylline

> <SYNONYMS>
1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethylxanthine; Theophyllin; Theophylline Anhydrous

> <BRANDS>
Elixophyllin; Quibron-T; Respbid; Slo-Bid; Theo 24; Theo-24; Theo-Dur; Theodur G; Theolair; Theophylline(Anhydrous); Uniphyl

$$$$


name: 152951
definition_checksum: c085181d77c4653bb572431f4cc5ef4c
format: sdf
definition:
152951
  Mrv0541 02231214342D          

 35 37  0  0  1  0            999 V2000
    7.0944    1.1449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    1.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    1.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    1.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.1552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    3.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5464    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
 18  8  1  6  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
 10 33  1  0  0  0  0
 10 35  2  0  0  0  0
 11 35  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  6  0  0  0
 14 15  1  0  0  0  0
 15 21  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  1  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00278

> <SMILES>
C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1

> <INCHI_KEY>
InChIKey=KXNPVXPOPUZYGB-XYVMCAHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.89817525305947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
508.246788982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N6O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-1-[(2S)-5-[(diaminomethylidene)amino]-2-[(3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamido]pentanoyl]-4-methylpiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.9697100719266808

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
508.634

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.280986228989137

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0738177367455877

> <JCHEM_PKA_STRONGEST_BASIC>
10.910838604771872

> <JCHEM_POLAR_SURFACE_AREA>
180.21

> <JCHEM_REFRACTIVITY>
133.53619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argatroban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00278

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Argatroban

$$$$


name: 279
definition_checksum: b124e8ed718809762f20b84f5fc5516b
format: sdf
definition:
279
  Mrv0541 02231214342D          

 23 24  0  0  1  0            999 V2000
    4.9509    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    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
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
 10  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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>
DB00279

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92059819460446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
650.790038137

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12I3NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
2.7985049745109825

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
650.9735

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.491128194663442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.30246883199208563

> <JCHEM_PKA_STRONGEST_BASIC>
9.482304489227028

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
113.42549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
liothyronine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00279

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Liothyronine

> <SYNONYMS>
3,3',5-triiodo-L-thyronine; 3,5,3'-Triiodo-L-thyronine; 3,5,3'-Triiodothyronine; L-3,5,3'-Triiodothyronine; L-T3; O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine; T3; Triiodothyronine

> <BRANDS>
Cytomel; Tertroxin; Triostat

> <SALTS>
Liothyronine Sodium

$$$$


definition_checksum: 9fe53de5aaf33e794114704fdd45e23b
format: sdf
definition:
  Mrv0541 09251317272D          

 25 26  0  0  0  0            999 V2000
   -3.4473    0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -3.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00280

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

> <INCHI_IDENTIFIER>
InChI=1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

> <INCHI_KEY>
InChIKey=UVTNFZQICZKOEM-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81875419881408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
339.231062565

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4684364846666664

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
339.4745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.190354871132648

> <JCHEM_PKA_STRONGEST_BASIC>
10.419003409368996

> <JCHEM_POLAR_SURFACE_AREA>
59.220000000000006

> <JCHEM_REFRACTIVITY>
102.3002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disopyramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00280

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Disopyramide

> <SYNONYMS>
Disopiramida; Disopyramidum

> <BRANDS>
Dicorantil; Isorythm; Lispine; Norpace; Ritmodan; Rythmodan

> <SALTS>
Disopyramide phosphate

$$$$


name: 281
definition_checksum: 0ad5088bbfedf45ee9a6539f87becabe
format: sdf
definition:
281
  Mrv0541 02231214342D          

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

> <DATABASE_ID>
DB00281

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

> <INCHI_KEY>
InChIKey=NNJVILVZKWQKPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.765610032699158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.842913359666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MASS>
234.3373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775423132503192

> <JCHEM_PKA_STRONGEST_BASIC>
7.754504502964598

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
73.92960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lidocaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00281

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lidocaine

> <SYNONYMS>
2-(Diethylamino)-2',6'-acetoxylidide; 2-(Diethylamino)-N-(2,6-dimethylphenyl)acetamide; alpha-diethylamino-2,6-dimethylacetanilide; Lignocaine; α-diethylamino-2,6-dimethylacetanilide

> <BRANDS>
After Burn Double Strength Gel; After Burn Double Strength Spray; After Burn Gel; After Burn Spray; Akten; Alphacaine; Anestacon; Anestacon Jelly; DermaFlex; Dilocaine; Esracaine; L-Caine; Laryng-O-Jet; Lidoderm; Lidoject-1; Lidoject-2; Norwood Sunburn Spray; Solarcaine; Xylocaine; Xylocaine-MPF; Xylocard; Zilactin-L; Zingo

> <SALTS>
Lidocaine hydrochloride

$$$$


name: 282
definition_checksum: 3b7bd68aca19c696bbf30348164cc689
format: sdf
definition:
282
  Mrv0541 02231214342D          

 13 12  0  0  0  0            999 V2000
    2.8075   -1.0743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -0.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932    0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    1.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527    0.8652    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 11  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 11  1  0  0  0  0
  3 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00282

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

> <INCHI_KEY>
InChIKey=WRUUGTRCQOWXEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
17.338067565065554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
235.001074735

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H11NO7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-4.536482727267307

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
235.0695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.4320105727980836

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6686214006842395

> <JCHEM_PKA_STRONGEST_BASIC>
9.855403863984701

> <JCHEM_POLAR_SURFACE_AREA>
161.31

> <JCHEM_REFRACTIVITY>
42.6188

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1-hydroxy-1-phosphonopropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00282

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pamidronate

> <SYNONYMS>
Acide pamidronique; Acido pamidronico; Acidum pamidronicum; Pamidronic acid

> <BRANDS>
Aminomux; Aredia; Pamimed

> <SALTS>
Pamidronate Disodium

$$$$


name: 26987
definition_checksum: de2d86f9f1ea0f2ecddb10837dca5b3b
format: sdf
definition:
26987
  Mrv0541 02231214342D          

 24 26  0  0  1  0            999 V2000
    2.4751   -3.0174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    1.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.7117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6146    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4751   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
 11  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00283

> <SMILES>
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=YNNUSGIPVFPVBX-NHCUHLMSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06261954008974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
343.170292166

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26ClNO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.923333277

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MASS>
343.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.551244750561702

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
101.64760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clemastine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00283

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clemastine

> <SYNONYMS>
Clemastina; Clemastinum

> <BRANDS>
Agasten; Allerhist-1; Tavegil; Tavegyl; Tavist; Tavist-1

> <SALTS>
Clemastine fumarate

$$$$


name: ChEBI
definition_checksum: ab71ffeea35dd161a08425c7e6033efa
format: sdf
definition:
ChEBI
  Mrv0541 02231214342D          

 44 47  0  0  1  0            999 V2000
   14.2149   -7.4046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6151   -6.6931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3515   -7.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6299   -8.1123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4414   -6.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1926   -5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289   -7.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4525   -8.1087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2223   -8.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638   -7.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6076   -5.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176   -8.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1064   -6.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8675   -8.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6864   -7.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2949   -8.1458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5326   -8.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2801   -6.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5349   -7.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8799   -7.4379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8873   -8.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8577   -6.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9426   -6.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9463   -8.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1166   -7.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7652   -6.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5201   -5.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7726   -8.0642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5461   -8.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941   -7.4862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1876   -7.3491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9278   -5.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1913   -8.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -6.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827   -8.2013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0102   -7.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565   -8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2977   -8.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   -7.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6265   -6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488   -8.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -7.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -5.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 30 25  1  6  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 34 37  2  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  1  0  0  0
 40 43  1  1  0  0  0
 41 44  1  0  0  0  0
  8 10  1  0  0  0  0
 18 20  1  0  0  0  0
 28 31  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00284

> <SMILES>
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1

> <INCHI_KEY>
InChIKey=XUFXOAAUWZOOIT-JMPDRRIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.3915134292925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
645.248013577

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H43NO18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-7.614558856666667

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
645.6048

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.005879372132581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225573021156594

> <JCHEM_PKA_STRONGEST_BASIC>
7.031595061345334

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.60240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acarbose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00284

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Acarbose

> <BRANDS>
Glucobay; Prandase; Precose

$$$$


name: 285
definition_checksum: f8dee95fe00116045d75b8196a43ab44
format: sdf
definition:
285
  Mrv0541 02231214342D          

 20 21  0  0  1  0            999 V2000
    2.1615    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 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>
DB00285

> <SMILES>
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

> <INCHI_KEY>
InChIKey=PNVNVHUZROJLTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33187255826194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
277.204179113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7385227043333327

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
277.4018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211448909786

> <JCHEM_PKA_STRONGEST_BASIC>
8.907956538395576

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.02420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
venlafaxine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00285

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Venlafaxine

> <BRANDS>
Effexor; Effexor XR; Elafax

> <SALTS>
Venlafaxine Hydrochloride 

$$$$


definition_checksum: bec7cdaae41c95e0823094db441dd631
format: sdf
definition:
 
  Mrv0541 02231214342D          
 
 28 30  0  0  1  0            999 V2000
   13.2000  -16.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -17.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6438  -16.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -17.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -16.7063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3450  -16.2938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7888  -16.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7888  -15.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0463  -15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -15.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988  -17.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7975  -17.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0550  -17.1188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2100  -16.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -18.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -15.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7888  -14.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450  -17.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7888  -17.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177  -16.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177  -15.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032  -15.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032  -14.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -17.1188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  17  -1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00286

> <SMILES>
[Na+].[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS([O-])(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1

> <INCHI_KEY>
InChIKey=VUCAHVBMSFIGAI-ZFINNJDLSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46710002759599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.100739147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21NaO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.8337156876666674

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
372.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.95753456331333

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7480068663945287

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475652910099832

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
87.95249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium estrone 3-sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00286

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Conjugated Estrogens

> <BRANDS>
Cenestin; ENJUVIA; Premarin; Premarin Vaginal

$$$$


name: 287
definition_checksum: 27e8be910153c959d50b00ffa5012178
format: sdf
definition:
287
  Mrv0541 02231214342D          

 35 36  0  0  1  0            999 V2000
   10.0142    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -2.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9813   -2.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5688   -3.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6488   -2.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3938   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 19  6  1  1  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00287

> <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=MKPLKVHSHYCHOC-AHTXBMBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60825437947595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
500.238573467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H35F3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.839193196666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
500.5477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621222898184115

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948068465994915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
127.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
travoprost

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00287

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Travoprost

> <BRANDS>
Travatan; Travatan Z; Travo-Z

$$$$


name: 288
definition_checksum: 69232b7e5122b4c47e7b964553d3190f
format: sdf
definition:
288
  Mrv0541 02231214342D          

 39 44  0  0  1  0            999 V2000
    6.7264    1.4552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851    2.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2941   -0.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9715   -0.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3057   -1.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086    0.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1215   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7460    1.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7460   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   -0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 17  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  6  0  0  0
 13 15  1  0  0  0  0
 13 39  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  6  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00288

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1

> <INCHI_KEY>
InChIKey=ILKJAFIWWBXGDU-MOGDOJJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22563069741637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
502.236681679

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H35FO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.195263625666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
502.5717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.463363079035915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63389907521612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3934422030309666

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
127.87669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amcinonide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00288

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amcinonide

> <SYNONYMS>
Triamcinolonacetatcyclopentanonid

> <BRANDS>
Cyclocort; Mycoderm; Penticort; Visderm

$$$$


name: 54841
definition_checksum: 444d94528a5224ffca374117c5792322
format: sdf
definition:
54841
  Mrv0541 02231214342D          

 19 20  0  0  1  0            999 V2000
    3.0790   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  2  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
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -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
    3.0790    1.4438    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    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    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    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00289

> <SMILES>
CNCC[C@@H](OC1=CC=CC=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.793043055003068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.8087924510000004

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
255.3547

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.803139237207063

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
79.43500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atomoxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00289

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Atomoxetine

> <SYNONYMS>
(-)-Tomoxetine; Tomoxetina; Tomoxetine; Tomoxetinum

> <BRANDS>
Attentin; Strattera; Tomoxetin

$$$$


definition_checksum: 29dfd1d8a32c818c1cfc78965713fbb7
format: sdf
definition:
  Mrv0541 02231214342D          

 96101  0  0  1  0            999 V2000
    6.6829    4.9971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    3.3186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -1.3741    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   16.7281    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0135   -1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1570    0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2990   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1570   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1570   -2.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1570    2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0135   -3.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0509    0.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860    2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7422    3.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795   -1.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3994    3.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    4.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6798    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1080   -4.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -5.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1438   -0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6658   -2.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081    1.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   -2.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8714    3.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047    2.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -2.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4241   -1.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598   -3.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1760   -0.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4316    4.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -4.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -4.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147    3.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    2.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    0.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7281   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425   -1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0135   -1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7281   -2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6723   -2.9578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2026   -3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8691    4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777   -3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -4.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -4.0195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0888    4.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    4.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    3.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    4.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    3.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 85  1  0  0  0  0
  1 87  1  0  0  0  0
  2 88  1  0  0  0  0
  2 90  1  0  0  0  0
  3 94  1  0  0  0  0
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  3 96  1  0  0  0  0
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 53  7  1  1  0  0  0
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 55 25  1  6  0  0  0
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 30 68  1  0  0  0  0
 70 30  1  6  0  0  0
 31 66  1  0  0  0  0
 31 71  2  0  0  0  0
 32 71  1  0  0  0  0
 32 72  2  0  0  0  0
 75 33  1  6  0  0  0
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 34 72  1  0  0  0  0
 35 76  1  0  0  0  0
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 93 94  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00290

> <SMILES>
C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)C1=C(C)C(N)=NC(=N1)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1)C(=O)NCCC1=NC(=CS1)C1=NC(=CS1)C(=O)NCCC[S+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1

> <INCHI_KEY>
InChIKey=OYVAGSVQBOHSSS-WXFSZRTFSA-O

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
142.03063073159115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
1414.518979905

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C55H84N17O21S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-9.710222821542613

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
1415.552

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.981057644741359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.343569780146002

> <JCHEM_PKA_STRONGEST_BASIC>
7.668791734854689

> <JCHEM_POLAR_SURFACE_AREA>
627.0699999999997

> <JCHEM_REFRACTIVITY>
344.15939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[2-(2-{2-[(2S,3R)-2-[(2S,3S,4R)-4-[(2S,3R)-2-({6-amino-2-[(1S)-1-{[(2S)-2-amino-2-carbamoylethyl]amino}-2-carbamoylethyl]-5-methylpyrimidin-4-yl}formamido)-3-[(3-{[4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-(3H-imidazol-4-yl)propanamido]-3-hydroxy-2-methylpentanamido]-3-hydroxybutanamido]ethyl}-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]formamido}propyl)dimethylsulfanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00290

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bleomycin

> <SYNONYMS>
Bleomicina; Bleomycine; Bleomycinum

> <SALTS>
Bleomycin sulfate

$$$$


name: 291
definition_checksum: eac28d6dbca1fa92c56238d39128516c
format: sdf
definition:
291
  Mrv0541 02231214342D          

 19 19  0  0  0  0            999 V2000
    2.3645    3.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.8405    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  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
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00291

> <SMILES>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

> <INCHI_KEY>
InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.982298958361955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.079284271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.9371549819999987

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
304.212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455549351160488

> <JCHEM_PKA_STRONGEST_BASIC>
1.7171649065281474

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
79.6828

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorambucil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00291

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorambucil

> <SYNONYMS>
4-(p-bis(β-chloroethyl)aminophenyl)butyric acid; 4-[p-[bis(2-chloroethyl)amino]phenyl]butyric acid; Chloraminophen; N,N-di-2-chloroethyl-γ-p-aminophenylbutyric acid; Phenylbutyric Acid Nitrogen Mustard; γ-[p-di(2-chloroethyl)aminophenyl]butyric acid

> <BRANDS>
Celkeran; Chloraminophène; Leukeran

$$$$


definition_checksum: 62027649c6acb430e156309b87690ff5
format: sdf
definition:
  Mrv0541 04191212112D          

 18 19  0  0  1  0            999 V2000
    9.7429   -8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -9.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629   -8.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5275   -9.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755  -10.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4880   -8.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6990  -10.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1406   -8.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610  -11.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465  -10.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384   -8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -10.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465  -11.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320  -11.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
 10  4  1  0  0  0  0
  9  6  1  0  0  0  0
  6 11  1  6  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 12  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00292

> <SMILES>
CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.429056935929424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
244.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.499786043

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
244.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.544332555742307

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
69.59230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00292

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etomidate

> <SYNONYMS>
(+)-ethyl 1-(α-methylbenzyl)imidazole-5-carboxylate; (+)-etomidate; (R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic acid ethyl ester

> <BRANDS>
Amidate; Etomidate; Hypnomidate

$$$$


name: 293
definition_checksum: 2bdb8e9e092ac0a1e247dd75443fc679
format: sdf
definition:
293
  Mrv0541 02231214342D          

 32 34  0  0  1  0            999 V2000
    8.1753    0.3429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522   -1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843    0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1676    0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    1.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282   -0.8586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8490   -0.7755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2785    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203    0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0083    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7250   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3097   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3467    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  4 28  2  0  0  0  0
  5 29  2  0  0  0  0
  6 31  1  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
 13  9  1  1  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 26  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 26 27  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00293

> <SMILES>
CN(CC1=CC2=C(NC(C)=NC2=O)C=C1)C1=CC=C(S1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.554454906958014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
458.126005146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.970358828333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
458.488

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.448657561305654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7238410806930564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4573108487877974

> <JCHEM_POLAR_SURFACE_AREA>
148.39999999999998

> <JCHEM_REFRACTIVITY>
117.39150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raltitrexed

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00293

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Raltitrexed

> <BRANDS>
Tomudex

$$$$


definition_checksum: 2f54592277c3318992354442a4aa9208
format: sdf
definition:
  Mrv0541 04191212112D          

 28 31  0  0  1  0            999 V2000
    1.8036   -0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4100    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4100   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0189    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.1411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -0.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    2.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325    2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19  1  1  0  0  0  0
 13 15  1  0  0  0  0
 13  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
  5  1  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  6  0  0  0
 17 18  1  1  0  0  0
 19 20  1  6  0  0  0
 22 21  2  0  0  0  0
  6 23  1  1  0  0  0
  3 24  1  6  0  0  0
  3 25  1  1  0  0  0
 18 26  1  0  0  0  0
 24 27  3  0  0  0  0
  7 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00294

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=GCKFUYQCUCGESZ-BPIQYHPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77179987549687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
324.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxy-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.6011698876666673

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
324.4565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.139903202038813

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99350432223371

> <JCHEM_PKA_STRONGEST_BASIC>
-1.489207132003894

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
96.35159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etonogestrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00294

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etonogestrel

> <BRANDS>
Implanon; Nexplanon

$$$$


name: 295
definition_checksum: 595df21303e7aba64a5baff397724a41
format: sdf
definition:
295
  Mrv0541 02231214352D          

 24 28  0  0  1  0            999 V2000
    1.9356    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9151   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6296   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4861   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6773    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9151   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -1.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.0180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  6  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  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 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00295

> <SMILES>
[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

> <INCHI_KEY>
InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.951034386845045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
285.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8952108197005931

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
285.3377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78310964250598

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25560977784915

> <JCHEM_PKA_STRONGEST_BASIC>
9.1215849853492

> <JCHEM_POLAR_SURFACE_AREA>
52.93

> <JCHEM_REFRACTIVITY>
80.12240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morphine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00295

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Morphine

> <SYNONYMS>
(−)-morphine; Morphin; Morphinum

> <BRANDS>
Avinza; Duramorph; Kadian; Kapanol; MS Contin; MSIR; Oramorph; Roxanol

> <SALTS>
Morphine Sulfate 

$$$$


definition_checksum: b71980d50ffc3e20aedd1af84e2bcfb7
format: sdf
definition:
  Mrv0541 09251317582D          

 20 21  0  0  0  0            999 V2000
    6.1043   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -7.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -7.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -8.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -9.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -9.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -7.7866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -8.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -7.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -9.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -9.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769  -10.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
 11  7  1  0  0  0  0
 10  9  2  0  0  0  0
 12  9  1  1  0  0  0
 13 12  1  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 18 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00296

> <SMILES>
CCCN1CCCC[C@H]1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/s2

> <INCHI_KEY>
InChIKey=ZKMNUMMKYBVTFN-GGYSOQFKNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.665408838794555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
274.204513464

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
4.070950219333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
274.4011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623525622831593

> <JCHEM_PKA_STRONGEST_BASIC>
7.818046257329233

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
85.5923

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ropivacaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00296

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ropivacaine

> <SYNONYMS>
(S)-(−)-1-propyl-2',6'-pipecoloxylidide; (S)-ropivacaine; L-N-n-propylpipecolic acid-2,6-xylidide; Ropivacaina; Ropivacaine; Ropivacainum

> <BRANDS>
Naropin

> <SALTS>
Ropivacaine hydrochloride

$$$$


name: 297
definition_checksum: b8c10359fb2815963a86ac0ba6fc3dbf
format: sdf
definition:
297
  Mrv0541 02231214352D          

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

> <DATABASE_ID>
DB00297

> <SMILES>
CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)

> <INCHI_KEY>
InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.194430336787995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.220163528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.515518884333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
288.4277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539229353206

> <JCHEM_PKA_STRONGEST_BASIC>
8.003403055870814

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
90.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-bupivacaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00297

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bupivacaine

> <SYNONYMS>
(+-)-Bupivacaine; 1-Butyl-2',6'-pipecoloxylidide; 1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide; Bupivacaina; Bupivacainum; Carbostesin; dl-1-Butyl-2',6'-pipecoloxylidide; DL-Bupivacaine

> <BRANDS>
Bupivan; Carbostesin; EXPAREL; Marcain; Marcaina; Marcaine; Sensorcaine; Sensorcaine-MPF; Vivacaine

> <SALTS>
Bupivacaine Hydrochloride

$$$$


name: 298
definition_checksum: 3492159e440aeb4bca0f99e6dc12dd81
format: sdf
definition:
298
  Mrv0541 02231214352D          

 24 27  0  0  0  0            999 V2000
    5.1795   -0.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -2.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610    3.5742    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
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00298

> <SMILES>
CC1=CC=CC=C1N1CCN(CCC2=NN=C3CCCCN23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3

> <INCHI_KEY>
InChIKey=RFWZESUMWJKKRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22537003271229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
325.226645889

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-methylphenyl)-4-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)piperazine

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.415873690666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
325.4512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.667908152684471

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
100.22160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dapiprazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00298

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dapiprazole

> <BRANDS>
Rev-Eyes

$$$$


name: 299
definition_checksum: f9555f3da6a0d48148456808ca7f6401
format: sdf
definition:
299
  Mrv0541 02231214352D          

 18 19  0  0  0  0            999 V2000
    6.0424    2.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00299

> <SMILES>
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

> <INCHI_KEY>
InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.106083786739198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.5479088533333338

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
253.2578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095575891007815

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.010394283090589

> <JCHEM_PKA_STRONGEST_BASIC>
2.835791198749247

> <JCHEM_POLAR_SURFACE_AREA>
125.75999999999999

> <JCHEM_REFRACTIVITY>
64.59190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00299

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penciclovir

> <SYNONYMS>
9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine; 9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine; 9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine; 9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine; PCV; PE2; Penciclovirum

> <BRANDS>
Denavir

$$$$


name: 464205
definition_checksum: 204130cc6d95dfe9ce70574631cea484
format: sdf
definition:
464205
  Mrv0541 02231214352D          

 19 20  0  0  1  0            999 V2000
    6.2432   -2.1865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -2.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7579    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  5  2  0  0  0  0
  1 17  1  0  0  0  0
 11  2  1  1  0  0  0
  2 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00300

> <SMILES>
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=SGOIRFVFHAKUTI-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54019716118723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
287.078340473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N5O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.656297687793935

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
287.2123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905973811236994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3533237119111554

> <JCHEM_PKA_STRONGEST_BASIC>
5.123811764568992

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
67.535

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00300

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tenofovir

> <BRANDS>
Viread

> <SALTS>
Tenofovir Disoproxil Fumarate

$$$$


name: 301
definition_checksum: 8f53543bde2da25280811201680868dc
format: sdf
definition:
301
  Mrv0541 02231214352D          

 31 34  0  0  1  0            999 V2000
    3.8529   -0.4082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    0.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.9919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    2.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    1.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6481   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5468    0.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5468   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 10  1  1  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00301

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.690961987456426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.056147271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClFN3O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.444441594666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
453.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.638424587889514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7475461225499553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9312708633797547

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
106.85350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flucloxacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00301

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flucloxacillin

> <SYNONYMS>
Floxacillin; Flucloxacilina; Flucloxacilline; Flucloxacillinum

> <BRANDS>
Flopen; Floxapen; Fluclox; Softapen; Staphylex

> <SALTS>
Flucloxacillin Sodium

$$$$


definition_checksum: e901934fb8176815eb08a7fef531b392
format: sdf
definition:
  Mrv0541 04191212112D          

 11 11  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  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    2.0625    0.0000 O   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 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  1  0  0  0
  2  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6 10  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00302

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-

> <INCHI_KEY>
InChIKey=GYDJEQRTZSCIOI-LJGSYFOKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.2788240013345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
157.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,4r)-4-(aminomethyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.5523915649706275

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
157.2102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.55825346408191

> <JCHEM_PKA_STRONGEST_BASIC>
10.220233332069741

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
41.9037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyklokapron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00302

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tranexamic Acid

> <SYNONYMS>
Tranexamsaeure; Tranexmic acid; Tranhexamic acid; Trans AMCHA; trans-4-aminomethylcyclohexane-1-carboxylic acid; trans-Amcha; trans-Tranexamic acid

> <BRANDS>
Cyclo-F; Cyklokapron; Espercil; Femstrual; Lysteda; Rikavarin; Transamin; Transcam; Traxyl

$$$$


definition_checksum: 1a98b7c26e87fc64ea2520e9c8cdd2bf
format: sdf
definition:
  Mrv0541 02231214352D          

 37 40  0  0  1  0            999 V2000
    9.2719  -13.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621  -12.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719  -12.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059  -13.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059  -12.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6479  -12.5501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6479  -13.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432  -12.1517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9432  -11.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385  -12.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964  -13.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557  -14.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2218  -14.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8429  -15.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170  -11.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5894  -12.9484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873  -13.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7277  -14.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028  -14.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0437  -14.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8049  -13.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466  -14.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7446  -15.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4830  -14.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4851  -13.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7507  -13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528  -12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4893  -11.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1929  -12.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1908  -13.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8987  -11.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330  -12.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008  -11.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786  -11.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059  -11.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380  -14.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867  -13.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 16  2  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 15  1  1  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 35  1  6  0  0  0
  8  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6 34  1  1  0  0  0
 11  7  2  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 17 16  1  1  0  0  0
 18 17  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 30 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 20 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00303

> <SMILES>
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@@]([H])(C3)C(=O)NC3=CC=CC(=C3)C(O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=JUZNIMUFDBIJCM-ANEDZVCMSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.7679762586463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
475.141320859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-3.2123687808983705

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
475.515

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.047751996014299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3674526693797766

> <JCHEM_PKA_STRONGEST_BASIC>
9.02655426191301

> <JCHEM_POLAR_SURFACE_AREA>
156.26999999999998

> <JCHEM_REFRACTIVITY>
121.80409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ertapenem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00303

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ertapenem

$$$$


name: 304
definition_checksum: af179f4c9f8a3688c870f933d89d6e1d
format: sdf
definition:
304
  Mrv0541 02231214352D          

 27 30  0  0  1  0            999 V2000
    5.9104    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1640    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 23  3  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00304

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=RPLCPCMSCLEKRS-BPIQYHPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.541347454533124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
310.229665582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-ol

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.420642466666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
310.473

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993504322234944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4894412094544354

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.73349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desogestrel

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00304

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desogestrel

> <SYNONYMS>
Desogestrelum

> <BRANDS>
Cerazette; Marvelon

$$$$


name: 305
definition_checksum: d3bb3b6b6d76ff21380194a91372422b
format: sdf
definition:
305
  Mrv0541 02231214352D          

 24 27  0  0  1  0            999 V2000
    5.8626    0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    2.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    1.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -2.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1951    1.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6076    2.6530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7826    2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    0.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    1.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
 12  6  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00305

> <SMILES>
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(N)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <INCHI_KEY>
InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.771578111969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.127719706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl]methyl carbamate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.957511963722018

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
334.3272

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.668226398391905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.3015826322633606

> <JCHEM_PKA_STRONGEST_BASIC>
6.798030276661671

> <JCHEM_POLAR_SURFACE_AREA>
146.89

> <JCHEM_REFRACTIVITY>
83.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00305

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mitomycin

> <SYNONYMS>
7-Amino-9alpha-methoxymitosane; Ametycine; Mitamycin; Mitocin-C; Mitomycin C; MMC; Mutamycin

> <BRANDS>
Mitosol; Mitozytrex

$$$$


definition_checksum: 12184c3de045106053b5cd92012ebb7c
format: sdf
definition:
  Mrv0541 08081309442D          

 16 16  0  0  1  0            999 V2000
    1.8711    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5948    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 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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 15  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00306

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=BJVVMKUXKQHWJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.482020735327588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(butan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5892632603333325

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
224.2563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.14833825700984

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.478768535925882

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.047

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talbutal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00306

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Talbutal

> <SYNONYMS>
(RS)-5-allyl-5-sec-butylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-allyl-5-sec-butylbarbituric acid; Talbutale; Talbutalum

> <BRANDS>
Lotusate

$$$$


name: 307
definition_checksum: 0d15fd558540d46dad119d0efbfd1e79
format: sdf
definition:
307
  Mrv0541 02231214352D          

 26 28  0  0  0  0            999 V2000
    5.9770   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    1.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    2.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9834   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  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  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  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
 17 19  1  0  0  0  0
 17 20  2  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00307

> <SMILES>
CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

> <INCHI_KEY>
InChIKey=NAVMQTYZDKMPEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89246091735121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
6.940537397666667

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
348.4779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.070792459533179

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
117.124

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bexarotene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00307

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bexarotene

> <SYNONYMS>
4-[1-(3,5,5,8,8-pentamethyltetralin-2-yl)ethenyl]benzoic acid; 4-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphtalenyl)ethenyl]benzoic acid; Bexaroten; Bexarotène; Bexarotene; Bexarotenum; p-[1-(5,6,7,8,-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)vinyl]benzoic acid; Targretyn; Targrexin

> <BRANDS>
Targretin

$$$$


definition_checksum: 5576d5f4de0fd74b43fb750fff5a19ab
format: sdf
definition:
 
  Mrv0541 02231214352D          
 
 26 26  0  0  0  0            999 V2000
   18.2793  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -12.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8153  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264   -9.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -12.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0624  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -12.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2074  -12.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402  -10.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9185  -12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4545  -11.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8348  -11.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6402   -9.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513   -9.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8873  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1762  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0011  -11.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2900  -10.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789  -11.1684    0.0000 C   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  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  6  9  2  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00308

> <SMILES>
CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3

> <INCHI_KEY>
InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.45346141936455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
384.244663718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
2.5426521951915055

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
384.576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.462657225568144

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720054597587202

> <JCHEM_PKA_STRONGEST_BASIC>
10.396987315808701

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
109.18159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ibutilide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00308

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ibutilide

> <SYNONYMS>
Ibutilid; Ibutilida; Ibutilide; Ibutilidum; N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <BRANDS>
Corvert; Ibutilide Fumarate

> <SALTS>
Ibutilide Fumarate

$$$$


name: 40839
definition_checksum: a4bb7040b6c63fc7999ea9a2eebe3d39
format: sdf
definition:
40839
  Mrv0541 02231214352D          

 58 66  0  0  1  0            999 V2000
    6.6644   -2.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3213   -4.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -0.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    4.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774   -3.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815    3.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -2.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3710   -2.6079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6414   -2.1953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6094   -3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8797   -2.9286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5693   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1648   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -4.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    1.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9722    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8785    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    2.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    3.5878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4418    4.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9718    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    4.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953    2.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 19  2  1  6  0  0  0
  3 27  2  0  0  0  0
  4 33  1  0  0  0  0
  4 47  1  0  0  0  0
  5 38  1  0  0  0  0
  5 53  1  0  0  0  0
  6 38  2  0  0  0  0
 42  7  1  1  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 27  1  0  0  0  0
 11 40  1  0  0  0  0
 11 43  1  0  0  0  0
 11 45  1  0  0  0  0
 12 36  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  6  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  1  0  0  0
 15 17  1  0  0  0  0
 15 57  1  6  0  0  0
 16 19  1  0  0  0  0
 16 22  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 28 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  1  0  0  0
 35 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 58  1  1  0  0  0
 39 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
 46 48  1  0  0  0  0
 46 50  2  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00309

> <SMILES>
[H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(N)=O)[C@]1(C[C@]2([H])CN(C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

> <INCHI_KEY>
InChIKey=HHJUWIANJFBDHT-KOTLKJBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
82.57508559580496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
753.410149139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H55N5O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.789183207999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
753.9261

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.861704060660191

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342997458827782

> <JCHEM_PKA_STRONGEST_BASIC>
8.676353628093905

> <JCHEM_POLAR_SURFACE_AREA>
164.82

> <JCHEM_REFRACTIVITY>
210.32219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vindesine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00309

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Vindesine

> <SYNONYMS>
Desacetylvinblastine amide

> <BRANDS>
Eldesine; Eldisine

> <SALTS>
Vindesine Sulfate

$$$$


name: 310
definition_checksum: ac7de80fcb4bcef2252bb1917baa5cc1
format: sdf
definition:
310
  Mrv0541 02231214352D          

 22 24  0  0  1  0            999 V2000
    6.5328    2.0236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.3823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    1.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.5754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556    0.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  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 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00310

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=CC(=C1)C1(O)NC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

> <INCHI_KEY>
InChIKey=JIVPVXMEBJLZRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.230739926305734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
338.012805247

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11ClN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.6034210690000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
338.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.223931695226906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579575904845667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.632794743888779

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
81.30050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorthalidone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00310

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlorthalidone

> <SYNONYMS>
Chlorphthalidolone; Chlortalidone; Phthalamodine; Phthalamudine

> <BRANDS>
Hygroton; Saluretin; Thalitone

$$$$


name: 312
definition_checksum: 23cd68422b9e5068b1692d82057386d4
format: sdf
definition:
312
  Mrv0541 02231214352D          

 16 16  0  0  1  0            999 V2000
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    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 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  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
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00312

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.407281054349912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8932512466666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
226.2722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.15188824310562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.482022727708522

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.00289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00312

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pentobarbital

> <SYNONYMS>
5-Ethyl-5-(1-methyl-butyl)-pyrimidine-2,4,6-trione; 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-ethyl-5-(1-methylbutyl)barbituric acid; 5-ethyl-5-(sec-pentyl)barbituric acid; Pentobarbitone

> <BRANDS>
Nembutal

> <SALTS>
Pentobarbital Sodium

$$$$


definition_checksum: 00a97a491e5b9fdd67c70e90d12e7760
format: sdf
definition:
  Mrv0541 02231214352D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00313

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.996878483662712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylpentanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7984510709999997

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.144389811177235

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.2491

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valproic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00313

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valproic Acid

> <SYNONYMS>
2-n-propyl-n-valeric acid; 2-Propylpentanoic Acid; 2-Propylvaleric Acid; 4-heptanecarboxylic acid; di-n-propylacetic acid; Di-n-propylessigsäure; Dipropylacetic acid; DPA; n-DPA; Valproate; Valproinsäure; VPA

> <BRANDS>
Convulex; Depacon; Depakene; Depakine; Depakote; Depakote ER; Deprakine; Encorate; Epilim; Epival; Stavzor; Valcote; Valparin; Valproic

> <SALTS>
Valproate Semisodium

$$$$


name: 3000502
definition_checksum: 8209afe1cf7741831ad92acdf6e8a898
format: sdf
definition:
3000502
  Mrv0541 02231214352D          

 97 99  0  0  1  0            999 V2000
    3.3009    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   11.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   12.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   13.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   15.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   15.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    6.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   17.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   14.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101   13.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   12.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    3.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619   14.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   12.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    3.5633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   14.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   13.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   13.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   12.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   14.6936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    4.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   16.3436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    7.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   18.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   13.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    9.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   20.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023   13.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    2.0128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2976   13.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154   12.6310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7673    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   14.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   14.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922   14.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   12.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   12.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575   12.6310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4444    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   13.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    3.7126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   15.1061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1575   13.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8720   14.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0154    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   15.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   14.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    7.0127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4444   18.4062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5864    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   15.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    7.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4444   17.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   15.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   19.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   17.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   20.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5879   13.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   12.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   13.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  2  0  0  0  0
  2 53  2  0  0  0  0
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  4 59  2  0  0  0  0
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  7 72  2  0  0  0  0
  8 73  2  0  0  0  0
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 10 84  1  0  0  0  0
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 12 87  2  0  0  0  0
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 14 92  2  0  0  0  0
 15 93  2  0  0  0  0
 16 44  1  0  0  0  0
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 17 45  1  0  0  0  0
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 18 46  1  0  0  0  0
 18 58  1  0  0  0  0
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 20 54  2  0  0  0  0
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 23 53  1  0  0  0  0
 23 57  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 62  1  0  0  0  0
 26 72  1  0  0  0  0
 27 65  1  0  0  0  0
 27 68  1  0  0  0  0
 28 63  1  0  0  0  0
 28 73  1  0  0  0  0
 29 67  1  0  0  0  0
 29 69  1  0  0  0  0
 60 30  1  6  0  0  0
 31 64  1  0  0  0  0
 31 76  1  0  0  0  0
 61 32  1  6  0  0  0
 33 66  1  0  0  0  0
 33 77  1  0  0  0  0
 34 70  1  0  0  0  0
 34 87  1  0  0  0  0
 35 71  1  0  0  0  0
 35 89  1  0  0  0  0
 74 36  1  6  0  0  0
 75 37  1  6  0  0  0
 38 82  1  0  0  0  0
 38 92  1  0  0  0  0
 39 83  1  0  0  0  0
 39 93  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 46  1  0  0  0  0
 44 48  1  0  0  0  0
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 45 47  1  0  0  0  0
 45 49  1  0  0  0  0
 45 95  1  6  0  0  0
 46 52  1  0  0  0  0
 46 96  1  1  0  0  0
 47 53  1  0  0  0  0
 47 97  1  1  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 56 60  1  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 59 63  1  0  0  0  0
 60 65  1  0  0  0  0
 61 67  1  0  0  0  0
 62 82  2  0  0  0  0
 63 83  2  0  0  0  0
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 64 72  1  0  0  0  0
 66 71  1  1  0  0  0
 66 73  1  0  0  0  0
 68 76  1  0  0  0  0
 68 84  1  1  0  0  0
 69 77  1  0  0  0  0
 69 85  1  1  0  0  0
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 75 80  1  0  0  0  0
 75 81  1  0  0  0  0
 78 86  1  0  0  0  0
 79 87  1  0  0  0  0
 80 88  1  0  0  0  0
 81 89  1  0  0  0  0
 86 90  1  0  0  0  0
 88 91  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB00314

> <SMILES>
[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H44N14O8.C25H44N14O7/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b15-9+;16-10+/t11-,12-,13+,14-,16-,18-;11-,12-,13-,14+,15-,18-/m00/s1

> <INCHI_KEY>
InChIKey=VCOPTHOUUNAYKQ-WBTCAYNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
66.56220916011793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
1320.698394286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C50H88N28O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

> <JCHEM_LOGP>
-11.191733280524872

> <JCHEM_MASS>
1321.4123

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
10.93815355188855

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.622466742093017

> <JCHEM_PKA_STRONGEST_BASIC>
10.30216585333644

> <JCHEM_POLAR_SURFACE_AREA>
378.41999999999985

> <JCHEM_REFRACTIVITY>
162.20489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00314

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Capreomycin

> <BRANDS>
Capastat; Capreomycin; Helpomycin; Kapocin; Lykocin

> <SALTS>
Capreomycin sulfate

$$$$


