667510
  -OEChem-10061700313D

 14 15  0     0  0  0  0  0  0999 V2000
    2.3652   -1.9091   -0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    0.3907   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.9460    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    1.8380   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.7502    0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.5729    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    0.6962   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -1.5061    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -0.5393   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.7982    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.5801   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    1.0207    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.4630   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.7837    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  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  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PYAOPMWCFSVFOT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$