446221
  -OEChem-01012023233D

 15 16  0     0  0  0  0  0  0999 V2000
    1.6483    1.9712    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    1.3277    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.8414   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.3019    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.7984   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825    0.4876   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -0.7582   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.5794    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    0.8209   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -1.4869    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -1.5893    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250    2.3378    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093   -2.8149    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    1.0679    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -2.3723    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC=NC2=C1NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)

> <INCHI_KEY>
UWMXUDUWVFWJPX-UHFFFAOYSA-N

> <FORMULA>
C6H5N3O

> <MOLECULAR_WEIGHT>
135.1234

> <EXACT_MASS>
135.043261797

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9991032512450457

> <JCHEM_AVERAGE_POLARIZABILITY>
12.414989744628052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.2753729703333333

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.547214726131996

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.048697690314562

> <JCHEM_PKA_STRONGEST_BASIC>
3.046903748086603

> <JCHEM_POLAR_SURFACE_AREA>
57.25

> <JCHEM_REFRACTIVITY>
37.535700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$