66424911
  -OEChem-04242419432D

 22 23  0     0  0  0  0  0  0999 V2000
    2.8660    2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 N   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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    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    1.2500    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
    4.5981   -2.2500    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
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66424911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADAqBHigwgJIIEACwByRiRACigCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6-chloro-2-pyridyl)-5-fluoro-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(6-chloro-2-pyridinyl)-5-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(6-chloropyridin-2-yl)-5-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME>
3-(6-chloropyridin-2-yl)-5-fluorobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(6-chloranylpyridin-2-yl)-5-fluoranyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6-chloro-2-pyridyl)-5-fluoro-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H6ClFN2/c13-12-3-1-2-11(16-12)9-4-8(7-15)5-10(14)6-9/h1-6H

> <PUBCHEM_IUPAC_INCHIKEY>
WFMXEKHWKWDCCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
232.0203541

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6ClFN2

> <PUBCHEM_MOLECULAR_WEIGHT>
232.64

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.0203541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  13  8
11  12  8
13  14  8
14  15  8
3  15  8
3  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  11  8
9  12  8

$$$$