70691262
  -OEChem-04232417102D

 24 25  0     0  0  0  0  0  0999 V2000
    2.8660    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    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
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  3  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggwgJIIEADwFyRiRAiigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(6-fluoranylpyridin-2-yl)ethynyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H7FN2/c15-14-6-2-5-13(17-14)8-7-11-3-1-4-12(9-11)10-16/h1-6,9H

> <PUBCHEM_IUPAC_INCHIKEY>
HSNCZSOZYYJFJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
222.05932639

> <PUBCHEM_MOLECULAR_FORMULA>
C14H7FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.22

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.05932639

> <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>
10  11  8
11  12  8
12  14  8
14  15  8
2  10  8
2  15  8
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$