Mrv0541 02231215522D          

 13 14  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB01978

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=[N+](C)C2=C1N=C(N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3H,1-2H3,(H2-,8,9,10,13)/p+1

> <INCHI_KEY>
InChIKey=NAIGKGQHPIGYBB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.012233560370053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.088534967

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H10N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-hydroxy-7,9-dimethyl-9H-purin-7-ium

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.836893485805079

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
180.1872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.503516637459931

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.819381312050838

> <JCHEM_PKA_STRONGEST_BASIC>
1.16330719265445

> <JCHEM_POLAR_SURFACE_AREA>
80.84

> <JCHEM_REFRACTIVITY>
48.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dimethylguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,9-Dimethylguanine

$$$$