71195530
  -OEChem-05032420022D

 24 24  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   -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
    5.4641   -0.0000    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
    7.1962   -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
    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
    6.9407   -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
    5.7196   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.0826    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
    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 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHQAAAAAADAiBHhAygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkJGEIAhggADIyA8QgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9F3N2/c1-2-3-8-7(6-14)4-5-9(15-8)10(11,12)13/h4-5H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BXRGPYPLOSDEQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
214.07178278

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C=CC(=N1)C(F)(F)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C=CC(=N1)C(F)(F)F)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.07178278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
12  13  8
4  10  8
4  8  8
8  9  8
9  12  8

$$$$