Mrv0541 02231219192D          

 12 13  0  0  0  0            999 V2000
   15.6957  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2832   -9.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5207  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6957   -9.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9333   -9.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5207   -9.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4762  -10.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3900  -10.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436  -11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9333   -8.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9333  -11.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6754  -11.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  2  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022809

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=C(NC(=O)N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)

> <INCHI_KEY>
CLGFIVUFZRGQRP-UHFFFAOYSA-N

> <FORMULA>
C5H5N5O2

> <MOLECULAR_WEIGHT>
167.1255

> <EXACT_MASS>
167.044324429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.264250400689727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6,7,8,9-tetrahydro-1H-purine-6,8-dione

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-1.4743647556666666

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.498329511148071

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3478292672007814

> <JCHEM_PKA_STRONGEST_BASIC>
3.9470355681440923

> <JCHEM_POLAR_SURFACE_AREA>
108.60999999999999

> <JCHEM_REFRACTIVITY>
47.80779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyguanine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022809

> <GENERIC_NAME>
8-Hydroxyguanine

$$$$