71087459
  -OEChem-05112413412D

 32 34  0     0  0  0  0  0  0999 V2000
    8.0622   -0.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    2.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    3.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    2.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71087459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AQAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADQiBHggwgJIIEACwByRiRACigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-cyclopropyl-6-[(4-fluorophenyl)methyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-cyclopropyl-6-[(4-fluorophenyl)methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-cyclopropyl-6-(4-fluorobenzyl)picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13FN2/c17-13-5-1-11(2-6-13)9-16-15(12-3-4-12)8-7-14(10-18)19-16/h1-2,5-8,12H,3-4,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZWRAPHBSSOBUDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
252.10627659

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
252.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=C(N=C(C=C2)C#N)CC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=C(N=C(C=C2)C#N)CC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.10627659

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
12  15  8
14  16  8
15  17  8
16  19  8
17  19  8
2  13  8
2  8  8
7  8  8
7  9  8
9  11  8

$$$$