1033
  Mrv0541 02231215112D          

 10 11  0  0  0  0            999 V2000
    2.3644    1.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01033

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
InChIKey=GLVAUDGFNGKCSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.036474572890043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
152.015666838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.1217891910000001

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
152.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.690559571490885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498601759494395

> <JCHEM_PKA_STRONGEST_BASIC>
2.9945490902622196

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
43.60269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercaptopurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01033

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mercaptopurine

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

> <BRANDS>
Leukerin; Purinethol

> <SALTS>
Mercaptopurine monohydrate

$$$$