Mrv1652304272019252D          

 12 13  0  0  0  0            999 V2000
   -2.0625    2.1435    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    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1435    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    0.7145    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
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  3  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006057

> <DATABASE_NAME>
CDB

> <SMILES>
CN=C1C=CNC2=C1C=NC=C2

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

> <INCHI_KEY>
LWYHQMKPGHIDIQ-UHFFFAOYSA-N

> <FORMULA>
C9H9N3

> <MOLECULAR_WEIGHT>
159.192

> <EXACT_MASS>
159.079647302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.82071884022791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,4-dihydro-1,6-naphthyridin-4-ylidene)methanamine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.31859510433333343

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.780180559003526

> <JCHEM_PKA_STRONGEST_BASIC>
10.313102129453645

> <JCHEM_POLAR_SURFACE_AREA>
37.28

> <JCHEM_REFRACTIVITY>
49.8156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1H-1,6-naphthyridin-4-ylidene)methanamine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006057

> <GENERIC_NAME>
4-methylamino-1,6-naphthyridine

$$$$