71195521
  -OEChem-04262410472D

 27 27  0     0  0  0  0  0  0999 V2000
    3.3660   -1.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   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
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    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
    5.4641   -2.0000    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   -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
    3.7320    1.0000    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
    6.3301    1.5000    0.0000 C   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
    6.9407   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQAAAAAADQiBHhAygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkJGEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11F3N2/c1-7(2)5-9-8(6-15)3-4-10(16-9)11(12,13)14/h3-4,7H,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WWMPDEIOLQDFJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
228.08743285

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=C(C=CC(=N1)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=C(C=CC(=N1)C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.08743285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
12  14  8
13  14  8
4  12  8
4  8  8
8  11  8

$$$$