Mrv1652305271900252D          

 11 12  0  0  0  0            999 V2000
    3.0793    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -1.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022242

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1NC(=O)C2=CNNC2=N1

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

> <INCHI_KEY>
HXNFUBHNUDHIGC-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O2

> <MOLECULAR_WEIGHT>
152.1109

> <EXACT_MASS>
152.033425392

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.5988072093842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H,2H,4H,5H,6H-pyrazolo[3,4-d]pyrimidine-4,6-dione

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-1.6700113939999999

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.441900259122521

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.251636047508769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5000911777609223

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
55.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxypurinol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022242

> <GENERIC_NAME>
Oxypurinol

$$$$