Mrv1909 12161923562D          

 12 13  0  0  0  0            999 V2000
    0.4534   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -0.9482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.7435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -0.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02489

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)

> <INCHI_KEY>
UUWJNBOCAPUTBK-UHFFFAOYSA-N

> <FORMULA>
C6H7N5O

> <MOLECULAR_WEIGHT>
165.1527

> <EXACT_MASS>
165.065059871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006760849831053661

> <JCHEM_AVERAGE_POLARIZABILITY>
15.481004255199972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-methyl-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.9225909886666666

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.169433199570678

> <JCHEM_PKA_STRONGEST_BASIC>
0.6259074602854625

> <JCHEM_POLAR_SURFACE_AREA>
85.3

> <JCHEM_REFRACTIVITY>
42.921499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02489

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Methylguanine

$$$$