Mrv0541 09041212342D          

  8  8  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  3  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008917

> <DATABASE_NAME>
chemdb

> <SMILES>
N#CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

> <INCHI_KEY>
GZPHSAQLYPIAIN-UHFFFAOYSA-N

> <FORMULA>
C6H4N2

> <MOLECULAR_WEIGHT>
104.1094

> <EXACT_MASS>
104.037448138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.165297019837116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carbonitrile

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.6116695773333334

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3959222301602507

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
29.6227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyanopyridine

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Cyanopyridine

> <CAS>
100-54-9

> <SYNONYMS>
3-Pyridinecarbonitrile; Nicotinonitrile; nicotinonitrile; pyridine-3-carbonitrile

$$$$