56604870
  -OEChem-05072406022D

 26 27  0     1  0  0  0  0  0999 V2000
    3.7320   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    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
    2.8660   -0.5000    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
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    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
    3.7320   -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
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  3  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  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
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHigwgJIIEACwByRiRACigCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(4-chloro-2-fluoro-phenyl)-cyano-methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(4-chloro-2-fluorophenyl)-cyanomethyl]-2-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(4-chloro-2-fluorophenyl)-cyanomethyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-[(4-chloro-2-fluorophenyl)-cyanomethyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-chloranyl-2-fluoranyl-phenyl)-cyano-methyl]pyridine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(4-chloro-2-fluoro-phenyl)-cyano-methyl]picolinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H7ClFN3/c15-9-4-5-11(13(16)6-9)12(8-18)14-3-1-2-10(7-17)19-14/h1-6,12H

> <PUBCHEM_IUPAC_INCHIKEY>
YAMKBEINJXJHEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
271.0312531

> <PUBCHEM_MOLECULAR_FORMULA>
C14H7ClFN3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.67

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

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

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.0312531

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  14  8
13  14  8
15  18  8
17  18  8
3  17  8
3  8  8
6  16  3
7  10  8
7  9  8
8  11  8
9  12  8

$$$$