Mrv1909 01022004232D          

 10 11  0  0  0  0            999 V2000
   -0.8643   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04095

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04095

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazahypoxanthine

$$$$