68400587
  -OEChem-04252405282D

 28 29  0     0  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
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    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
    8.0622   -0.5000    0.0000 C   0  0  0  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
    7.1962    1.0000    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
    6.3301    1.5000    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
    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
    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
    2.8660   -1.5000    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
    8.6728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.5000    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
    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
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3 17  3  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  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>
68400587

> <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>
AAADccBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggygJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-ethyl-6-(4-fluorophenyl)pyridine-3-carbonitrile

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-6-(4-fluorophenyl)nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11FN2/c1-2-13-11(9-16)5-8-14(17-13)10-3-6-12(15)7-4-10/h3-8H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXOHNNYPJQPJKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
226.09062652

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
226.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=N1)C2=CC=C(C=C2)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=N1)C2=CC=C(C=C2)F)C#N

> <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>
12  14  8
13  15  8
14  16  8
15  16  8
2  4  8
2  5  8
4  8  8
5  9  8
7  12  8
7  13  8
8  10  8
9  10  8

$$$$