Mrv0541 02231217242D          

 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
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  1  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_ID>
DB04076

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC=Nc2ncnc12

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,7,8,9,10)

> <INCHI_KEY>
InChIKey=CWQZZPRFMBHEEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.43157244174003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.030685738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H3N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
purin-6-one

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.0127074386666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
135.1035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3124993926496105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0963678735267544

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
33.068599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypoxanthine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hypoxanthine

$$$$