Mrv1652305271900012D          

 11 12  0  0  0  0            999 V2000
   12.7517   -3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517   -4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -2.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -4.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227   -3.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227   -4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364   -3.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0212   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5364   -4.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373   -2.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7913   -2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028319

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=NC2=NC=NC(N)=C12

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

> <INCHI_KEY>
HCGHYQLFMPXSDU-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.288859624541752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-7H-purin-6-amine

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.34979416499999993

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6000027949324966

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
43.1162

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyladenine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028319

> <GENERIC_NAME>
7-Methyladenine

$$$$