Mrv1652304202019252D          

 11 12  0  0  0  0            999 V2000
   11.7841   -6.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -5.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776   -6.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -5.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -6.4731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970   -5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970   -6.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591   -6.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824   -6.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680   -5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112171

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1NC2=C(N1)C(=O)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
BYUOBSUZYQAFJM-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O2

> <MOLECULAR_WEIGHT>
152.1109

> <EXACT_MASS>
152.033425392

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.680609727145981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,9-tetrahydro-3H-purine-6,8-dione

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.587687919333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.289141701073307

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.62855658009451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.111415914547444

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
44.3185

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dihydro-3H-purine-6,8-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112171

> <GENERIC_NAME>
6,8-Dihydroxypurine

$$$$