Mrv1652305271900012D          

 11 12  0  0  0  0            999 V2000
   18.3659   -4.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708   -3.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3659   -6.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1562   -5.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708   -6.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   -5.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8708   -4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   -5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8475   -5.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1562   -5.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1562   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022845

> <DATABASE_NAME>
foodb

> <SMILES>
CNC1=NC=NC2=C1NC=N2

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

> <INCHI_KEY>
CKOMXBHMKXXTNW-UHFFFAOYSA-N

> <FORMULA>
C6H7N5

> <MOLECULAR_WEIGHT>
149.1533

> <EXACT_MASS>
149.070145249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.431311219735017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.2717661493333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239390777889598

> <JCHEM_PKA_STRONGEST_BASIC>
3.494896428364796

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
43.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylamino)purine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022845

> <GENERIC_NAME>
6-Methyladenine

$$$$