1483170
  -OEChem-04252409312D

 28 29  0     1  0  0  0  0  0999 V2000
    8.0622   -0.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 19  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  1  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  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 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1483170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHjAwgJIIEACwByRiRACCgCAhBiAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenylacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-2-phenyl-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8ClF3N2/c15-13-11(14(16,17)18)6-7-12(20-13)10(8-19)9-4-2-1-3-5-9/h1-7,10H/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WLRHOIHJYAPIMF-JTQLQIEISA-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=C(C=C1)C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@H](C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.0328104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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
11  15  8
13  16  8
14  17  8
16  20  8
17  20  8
5  15  8
5  8  8
7  19  5
8  10  8
9  13  8
9  14  8

$$$$