11206895
  -OEChem-05102412442D

 28 29  0     1  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    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
    4.5981    1.5000    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
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    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
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11206895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADQiBHggygJIIEACwByRiRACCgCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluorophenyl)-2-(6-methyl-2-pyridinyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11FN2/c1-10-3-2-4-14(17-10)13(9-16)11-5-7-12(15)8-6-11/h2-8,13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WOIQRECDYNSXBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
226.09062652

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
226.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)C(C#N)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)C(C#N)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>
1

> <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
13  16  8
14  16  8
2  10  8
2  6  8
4  15  3
5  7  8
5  8  8
6  9  8
7  13  8
8  14  8
9  11  8

$$$$