54071934
  -OEChem-05092421132D

 25 26  0     1  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  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    0.5000    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
    5.4641   -0.5000    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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
    4.5981    2.0000    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
    3.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  2  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  2  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 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54071934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHQAAAAAADQiBHggwgJIIEACwByRiRACCgCAhAiAImCAwZJgIoOLAkZGEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,6-difluoro-2-pyridyl)-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,6-difluoro-2-pyridinyl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,6-difluoropyridin-2-yl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(3,6-difluoropyridin-2-yl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,6-bis(fluoranyl)pyridin-2-yl]-2-phenyl-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,6-difluoro-2-pyridyl)-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8F2N2/c14-11-6-7-12(15)17-13(11)10(8-16)9-4-2-1-3-5-9/h1-7,10H

> <PUBCHEM_IUPAC_INCHIKEY>
MHBJNWUKMOAJRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
230.06555459

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8F2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C#N)C2=C(C=CC(=N2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C#N)C2=C(C=CC(=N2)F)F

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.06555459

> <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  13  8
11  14  8
12  14  8
13  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

$$$$