Mrv0541 02231216442D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  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
  5  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03164

> <DATABASE_NAME>
drugbank

> <SMILES>
C[n+]1cnc2ncnc2c1N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.42504376054664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.070145249

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H7N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1-methylpurin-1-ium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.291986752138412

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
149.1533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.71260274028826

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.957304795209488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8971735756960024

> <JCHEM_POLAR_SURFACE_AREA>
68.57

> <JCHEM_REFRACTIVITY>
41.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-methylpurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Amino-1-Methylpurine

$$$$