Mrv1652305261923512D          

 11 12  0  0  0  0            999 V2000
   11.2805   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5660   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5660   -9.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -8.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -8.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650   -7.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5499   -8.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0649   -9.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5659   -6.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370   -7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028310

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=NC2=NC=NC2=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3

> <INCHI_KEY>
HPZMWTNATZPBIH-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.426283428034452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-purin-6-amine

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-0.4985114843333334

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.24199938140795818

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
41.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-1H-purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028310

> <GENERIC_NAME>
1-Methyladenine

$$$$