70691263
  -OEChem-04162405482D

 24 25  0     0  0  0  0  0  0999 V2000
    6.3301   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  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 21  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 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  3  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADAiBHggwgJIIEADwFyRiRAiigCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-5-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-fluoro-5-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-fluoro-5-[2-(6-fluoropyridin-2-yl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-5-[2-(6-fluoranylpyridin-2-yl)ethynyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-5-[2-(6-fluoro-2-pyridyl)ethynyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H6F2N2/c15-12-7-10(6-11(8-12)9-17)4-5-13-2-1-3-14(16)18-13/h1-3,6-8H

> <PUBCHEM_IUPAC_INCHIKEY>
CQTXFPRATVIFMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
240.04990452

> <PUBCHEM_MOLECULAR_FORMULA>
C14H6F2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.21

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.04990452

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  15  8
15  16  8
3  11  8
3  16  8
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$