56604851
  -OEChem-05112401052D

 25 26  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
    7.1962    1.0000    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
    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
    2.8660    1.5000    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
    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
    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 17  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56604851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAQAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHigwgJIIEACwByRiRACCgCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-2-fluoro-phenyl)-2-(6-chloro-2-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-2-fluorophenyl)-2-(6-chloro-2-pyridinyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-2-fluorophenyl)-2-(6-chloropyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-2-fluorophenyl)-2-(6-chloropyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-2-fluoranyl-phenyl)-2-(6-chloranylpyridin-2-yl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-2-fluoro-phenyl)-2-(6-chloro-2-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H7Cl2FN2/c14-8-4-5-9(11(16)6-8)10(7-17)12-2-1-3-13(15)18-12/h1-6,10H

> <PUBCHEM_IUPAC_INCHIKEY>
AIDQZABXXMIHQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
279.9970318

> <PUBCHEM_MOLECULAR_FORMULA>
C13H7Cl2FN2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.11

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.9970318

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  16  8
12  14  8
13  14  8
16  18  8
17  18  8
4  17  8
4  8  8
6  15  3
7  10  8
7  9  8
8  11  8
9  12  8

$$$$