71242834
  -OEChem-04262402072D

 25 26  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71242834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADAqBHigygJIIEACwByRiRACigCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chloro-4-fluoro-phenyl)-6-methyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chloro-4-fluorophenyl)-6-methyl-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chloro-4-fluorophenyl)-6-methylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-4-fluorophenyl)-6-methylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranyl-4-fluoranyl-phenyl)-6-methyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chloro-4-fluoro-phenyl)-6-methyl-nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8ClFN2/c1-8-2-3-10(7-16)13(17-8)9-4-5-12(15)11(14)6-9/h2-6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BELAYUNLKXLSAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
246.0360041

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8ClFN2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)C#N)C2=CC(=C(C=C2)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)C#N)C2=CC(=C(C=C2)F)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.0360041

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

$$$$