71195539
  -OEChem-04262411302D

 34 35  0     0  0  0  0  0  0999 V2000
    5.8301   -0.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 N   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
    2.0000   -1.2500    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
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHQAAAAAADQiBHhAwgJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkJGEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclohexylmethyl)-6-(trifluoromethyl)-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclohexylmethyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexylmethyl)-6-(trifluoromethyl)nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15F3N2/c15-14(16,17)13-7-6-11(9-18)12(19-13)8-10-4-2-1-3-5-10/h6-7,10H,1-5,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
IFPVUKPIZJUCJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
268.11873297

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CC2=C(C=CC(=N2)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CC2=C(C=CC(=N2)C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.11873297

> <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>
13  14  8
14  16  8
15  17  8
16  17  8
4  13  8
4  15  8

$$$$