Mrv1572004021623162D          

 11 11  0  0  0  0            999 V2000
   -0.4124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
  3 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001026

> <DATABASE_NAME>
drugbank

> <SMILES>
O.S=C1NC=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2

> <INCHI_KEY>
WFFQYWAAEWLHJC-UHFFFAOYSA-N

> <FORMULA>
C5H6N4OS

> <MOLECULAR_WEIGHT>
170.19

> <EXACT_MASS>
170.026232003

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.953820839957956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydro-1H-purine-6-thione hydrate

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.010600008333333188

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18897770185626

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21697934691269

> <JCHEM_PKA_STRONGEST_BASIC>
0.3333903831390249

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
44.0361

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purinethol hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001026

> <NAME>
Mercaptopurine monohydrate

> <DRUG_DRUGBANK_ID>
DB01033

> <DRUG_NAME>
Mercaptopurine

> <CAS_NUMBER>
6112-76-1

> <UNII>
E7WED276I5

$$$$