Mrv1909 11171900462D          

 10 11  0  0  0  0            999 V2000
    1.3492   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
  2  7  1  0  0  0  0
  7  1  2  0  0  0  0
  1  8  1  0  0  0  0
  4  2  1  0  0  0  0
  3  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00437

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
OFCNXPDARWKPPY-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.69960765584824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazolo[3,4-d]pyrimidin-4-ol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.03115159166666659

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.007142054869755

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.469395654647746

> <JCHEM_PKA_STRONGEST_BASIC>
1.2530594454947508

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
34.984399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetrorelix

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00437

> <SECONDARY_ACCESSION_NUMBERS>
APRD00435; DB03027

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Allopurinol

> <SYNONYMS>
1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one; 1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one; 1H-Pyrazolo(3,4-d)pyrimidin-4-ol; 4-HPP; 4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine; 4-Hydroxy-3,4-pyrazolopyrimidine; 4-Hydroxypyrazolo(3,4-d)pyrimidine; 4-Hydroxypyrazolopyrimidine; 4-Hydroxypyrazolyl(3,4-d)pyrimidine; 4'-Hydroxypyrazolol(3,4-d)pyrimidine; 4H-Pyrazolo(3,4-d)pyrimidin-4-one; Allopurinol; Allopurinolum; Alopurinol

> <PRODUCTS>
Ag-allopurinol; Alloprin; Allopurinol; Allopurinol Tablets 100mg; Allopurinol Tablets 200mg; Allopurinol Tablets 300mg; Allopurinol sodium; Allopurinol-100; Allopurinol-200; Allopurinol-300; Aloprim; Apo-allopurinol; Duzallo; Ipg-allopurinol; Jamp Allopurinol Tablets; Jamp-allopurinol; Mar-allopurinol; Novo-purol Tab 100mg; Novo-purol Tab 200 mg; Novo-purol Tab 300mg; Ntp-allopurinol; Nu-allopurinol; PMS-allopurinol; Purinol Tab 100mg; Purinol Tab 200mg; Purinol Tab 300mg; Riva-purinol 100mg Tablets; Riva-purinol 200mg Tablets; Riva-purinol 300mg Tablets; Zyloprim; Zyloprim 100; Zyloprim 200

> <INTERNATIONAL_BRANDS>
Adenock; Allohexal; Alloril; Aluron; Milurit; Progout; Zyloric; Zyrik

> <SALTS>
Allopurinol sodium

$$$$