Mrv1909 01272020302D          

 11 12  0  0  0  0            999 V2000
    0.4369   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  1  6  1  0  0  0  0
  6 10  1  0  0  0  0
 10  7  1  0  0  0  0
  5  1  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05262

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=C(C=NN2)C(=O)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_NEUTRAL_MICROSPECIES_CHARGE>
0.14332084445824855

> <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>
-0.65

> <JCHEM_LOGP>
-1.6700113939999999

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.441897981914021

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.252258890490276

> <JCHEM_PKA_STRONGEST_BASIC>
2.091486474289734

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
55.3527

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05262

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oxypurinol

> <SYNONYMS>
1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione; Alloxanthine; DHPP; Ossipurinolo; Oxipurinol; Oxipurinolum; Oxoallopurinol; Oxypurinol

$$$$