Mrv1652304062013052D          

 12 13  0  0  0  0            999 V2000
    0.6411   -0.2854    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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   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
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096135

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=NC(=N)N=C2NC(=O)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)

> <INCHI_KEY>
UBKVUFQGVWHZIR-UHFFFAOYSA-N

> <FORMULA>
C5H3N5O2

> <MOLECULAR_WEIGHT>
165.1096

> <EXACT_MASS>
165.028674365

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.506773411109998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-imino-8,9-dihydro-2H-purin-8-one

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.6066196186666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.819764195607261

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.756185677738813

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9483928345829659

> <JCHEM_POLAR_SURFACE_AREA>
110.26000000000002

> <JCHEM_REFRACTIVITY>
47.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-oxoguanine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096135

> <GENERIC_NAME>
8-Oxoguanine

$$$$