Mrv1909 11251903182D          

 10 11  0  0  0  0            999 V2000
    0.0794    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  2  0  0  0  0
  9  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  3  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03153

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC=NC2=C1N=NC2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)

> <INCHI_KEY>
OGCXIHWGXUQTCQ-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.72479344997842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H-pyrazolo[4,3-d]pyrimidin-7-ol

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
0.4873724986666667

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.073847817390885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666662036963892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15108929875176008

> <JCHEM_POLAR_SURFACE_AREA>
70.73

> <JCHEM_REFRACTIVITY>
35.5763

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1lambda4-thia-2,3,4,5-tetracupratetracyclo[2.1.0.0^{1,3}.0^{2,5}]pentane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03153

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3H-pyrazolo[4,3-d]pyrimidin-7-ol

$$$$