56604871
  -OEChem-05112400382D

 29 30  0     1  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 16  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADQiBHggygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[cyano-(4-fluorophenyl)methyl]-3-methyl-pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[cyano-(4-fluorophenyl)methyl]-3-methyl-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[cyano-(4-fluorophenyl)methyl]-3-methylpyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[cyano-(4-fluorophenyl)methyl]-3-methylpyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[cyano-(4-fluorophenyl)methyl]-3-methyl-pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[cyano-(4-fluorophenyl)methyl]-3-methyl-picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10FN3/c1-10-2-7-14(19-15(10)9-18)13(8-17)11-3-5-12(16)6-4-11/h2-7,13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XXVIZEBGVUMEEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
251.08587549

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
251.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(C=C1)C(C#N)C2=CC=C(C=C2)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(C=C1)C(C#N)C2=CC=C(C=C2)F)C#N

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.08587549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
11  12  8
11  13  8
14  17  8
15  17  8
2  13  8
2  7  8
5  16  3
6  10  8
6  9  8
7  8  8
8  12  8
9  14  8

$$$$