56851825
  -OEChem-04232422422D

 25 26  0     1  0  0  0  0  0999 V2000
    8.9282    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  3  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
    6.3301    0.5000    0.0000 C   0  0  0  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
    6.3301    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
    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
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    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
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQIAAAAADQqBHigwgJIIEACwByRiRACCgCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-chloranylpyridin-2-yl)-2-(4-fluorophenyl)ethanenitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8ClFN2/c14-13-3-1-2-12(17-13)11(8-16)9-4-6-10(15)7-5-9/h1-7,11H

> <PUBCHEM_IUPAC_INCHIKEY>
MTHMHHZAPZIWBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
246.0360041

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8ClFN2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.67

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

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

> <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>
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  14  8
11  13  8
12  13  8
14  17  8
16  17  8
3  16  8
3  7  8
5  15  3
6  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$