71415585
  -OEChem-05072412572D

 28 29  0     0  0  0  0  0  0999 V2000
    2.3660   -1.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71415585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHhAygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-6-[3-(trifluoromethyl)phenyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-6-[3-(trifluoromethyl)phenyl]picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9F3N2/c1-9-5-12(8-18)19-13(6-9)10-3-2-4-11(7-10)14(15,16)17/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VESWLYUVAWFPGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
262.07178278

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
262.23

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.07178278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
12  15  8
13  14  8
15  17  8
4  17  8
4  7  8
6  11  8
6  8  8
7  10  8
8  9  8
9  13  8

$$$$