69578033
  -OEChem-05042402242D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    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
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   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
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3 17  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69578033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-fluorophenyl)-2,4-dimethyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-fluorophenyl)-2,4-dimethyl-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-fluorophenyl)-2,4-dimethylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-(4-fluorophenyl)-2,4-dimethylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-fluorophenyl)-2,4-dimethyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-fluorophenyl)-2,4-dimethyl-nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11FN2/c1-9-7-14(17-10(2)13(9)8-16)11-3-5-12(15)6-4-11/h3-7H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICUKVHJJYJKHOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
226.09062652

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
226.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=C1C#N)C)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=C1C#N)C)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.09062652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
12  15  8
14  16  8
15  16  8
2  4  8
2  9  8
4  7  8
5  7  8
5  8  8
6  11  8
6  12  8
8  9  8

$$$$