Mrv1652304272018232D          

  8  8  0  0  0  0            999 V2000
    1.6500    1.4290    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
    0.4125   -0.7145    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 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
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  3  0  0  0
M  END
> <DATABASE_ID>
CDB005471

> <DATABASE_NAME>
CDB

> <SMILES>
CN=C1C=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)

> <INCHI_KEY>
LSCYTCMNCWMCQE-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.144

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.793191611060639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,4-dihydropyridin-4-ylidene)methanamine

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.5100892296666666

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0155664162185

> <JCHEM_PKA_STRONGEST_BASIC>
10.969935136343269

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
34.57019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1H-pyridin-4-ylidene)methanamine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005471

> <GENERIC_NAME>
4-(Methylamino)pyridine

$$$$