Mrv0541 02231216442D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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>
InChIKey=OGCXIHWGXUQTCQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.723465187654238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
136.03851077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O

> <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_MASS>
136.1115

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.06384684228985

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196068582155755

> <JCHEM_PKA_STRONGEST_BASIC>
0.3802005223797281

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3h-Pyrazolo[4,3-D]Pyrimidin-7-Ol

$$$$