667490
  -OEChem-10051719283D

 14 15  0     0  0  0  0  0  0999 V2000
   -2.1187    2.0466    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.4734   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.8530    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.4774    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.6779   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    0.5068    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -0.6738    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.5674    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.8340   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.7461   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    2.4737   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.7569    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.3823   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -2.7357   -0.0021 H   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
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  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
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01033

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
GLVAUDGFNGKCSF-UHFFFAOYSA-N

> <FORMULA>
C5H4N4S

> <MOLECULAR_WEIGHT>
152.177

> <EXACT_MASS>
152.015666838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.779324562981011e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
14.036474572890086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.097355591501243

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.091803772087632

> <JCHEM_PKA_STRONGEST_BASIC>
2.9945256604846957

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$