70689178
  -OEChem-04182423192D

 25 26  0     0  0  0  0  0  0999 V2000
    6.3301   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 N   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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    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
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    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
    3.7320    3.0000    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
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3 18  3  0  0  0  0
  4 19  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  3  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70689178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggwgJIIEADwFyRiRAiigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-(3-cyano-5-fluoro-phenyl)ethynyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-(3-cyano-5-fluorophenyl)ethynyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-(3-cyano-5-fluorophenyl)ethynyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[2-(3-cyano-5-fluorophenyl)ethynyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-(3-cyano-5-fluoranyl-phenyl)ethynyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-(3-cyano-5-fluoro-phenyl)ethynyl]picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H6FN3/c16-13-7-11(6-12(8-13)9-17)4-5-14-2-1-3-15(10-18)19-14/h1-3,6-8H

> <PUBCHEM_IUPAC_INCHIKEY>
DUKGFMFYZDDUHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
247.05457537

> <PUBCHEM_MOLECULAR_FORMULA>
C15H6FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=NC(=C1)C#N)C#CC2=CC(=CC(=C2)F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=NC(=C1)C#N)C#CC2=CC(=CC(=C2)F)C#N

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.05457537

> <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  12  8
12  13  8
13  14  8
14  16  8
2  11  8
2  16  8
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$