56604868
  -OEChem-04192418352D

 28 29  0     1  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  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
    4.5981    1.5000    0.0000 C   0  0  0  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
    2.8660   -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
    4.5981   -1.5000    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
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    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
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    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
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHjAwgJIIEACwByRiRACCgCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6-chloro-2-pyridyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(6-chloro-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6-chloropyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(6-chloropyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-chloranylpyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6-chloro-2-pyridyl)-2-[4-(trifluoromethyl)phenyl]acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8ClF3N2/c15-13-3-1-2-12(20-13)11(8-19)9-4-6-10(7-5-9)14(16,17)18/h1-7,11H

> <PUBCHEM_IUPAC_INCHIKEY>
LVANPFUAGBLERF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
296.0328104

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8ClF3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.67

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.0328104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  14  8
12  13  8
12  14  8
15  18  8
18  20  8
19  20  8
5  19  8
5  9  8
7  17  3
8  10  8
8  11  8
9  15  8

$$$$