71087870
  -OEChem-05032421382D

 25 26  0     0  0  0  0  0  0999 V2000
    2.0000    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71087870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggwgJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-fluorophenyl)methyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-fluorobenzyl)picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9FN2/c14-11-6-4-10(5-7-11)8-12-2-1-3-13(9-15)16-12/h1-7H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
VGEPXETWVKWKRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
212.07497646

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1)C#N)CC2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1)C#N)CC2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.07497646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  15  8
14  15  8
2  14  8
2  6  8
5  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  13  8

$$$$