Mrv1652306231722492D          

 10 11  0  0  0  0            999 V2000
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13807

> <DATABASE_NAME>
drugbank

> <SMILES>
S=C1N=CNC2=C1C=NN2

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

> <INCHI_KEY>
PYAOPMWCFSVFOT-UHFFFAOYSA-N

> <FORMULA>
C5H4N4S

> <MOLECULAR_WEIGHT>
152.18

> <EXACT_MASS>
152.015667319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.910576928070896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,4H,7H-pyrazolo[3,4-d]pyrimidine-4-thione

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.12430282099999995

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.41566736567786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.468009820046563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16589441185211362

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
43.3976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H,7H-pyrazolo[3,4-d]pyrimidine-4-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tisopurine

> <SYNONYMS>
Tisopurine

$$$$