Mrv1652304272018112D          

  7  7  0  0  0  0            999 V2000
   -0.8250    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   -0.7144    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
   -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
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01458

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3

> <INCHI_KEY>
BSKHPKMHTQYZBB-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.384814328327693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpyridine

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.8869435579999998

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8116853236678585

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.492599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylpyridine

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01458

> <GENERIC_NAME>
2-methylpyridine

> <SYNONYMS>
2-Mepy; 2-Methylpyridine; 2-Picoline; 3-Hydroxy-2-methylpyridine-5-carboxylate; alpha-Methylpyridine; alpha-Picoline; o-Methylpyridine; o-Picoline; Picoline; PICOLINE, alpha; Pyridine, 2-methyl-

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