Mrv1652304272018472D          

 12 13  0  0  0  0            999 V2000
   -3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  3  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005709

> <DATABASE_NAME>
CDB

> <SMILES>
CN=C1NC2=C(C=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3/c1-10-8-5-4-7-3-2-6-11-9(7)12-8/h2-6H,1H3,(H,10,11,12)

> <INCHI_KEY>
FLTQDYJLHUQJJB-UHFFFAOYSA-N

> <FORMULA>
C9H9N3

> <MOLECULAR_WEIGHT>
159.192

> <EXACT_MASS>
159.079647302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.967944546390445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,2-dihydro-1,8-naphthyridin-2-ylidene)methanamine

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.2102650236666663

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.20133408662278

> <JCHEM_POLAR_SURFACE_AREA>
37.28

> <JCHEM_REFRACTIVITY>
50.3896

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1H-1,8-naphthyridin-2-ylidene)methanamine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005709

> <GENERIC_NAME>
2-Methylamino-1,8-naphthyridine

$$$$