69527074
  -OEChem-04242419112D

 26 27  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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   -1.0000    0.0000 C   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
    3.7320    0.5000    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
    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
    3.7320   -2.5000    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
    5.4641    1.5000    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
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    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
    6.0010   -2.8100    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
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2 13  1  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69527074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIAAAAADArBHiQ8gJIIEACwBzRnRACigCAxByAI2CA4ZpgIoOLBk5GEIAhggADIyA8QgMAOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chlorophenyl)-4-vinyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chlorophenyl)-4-ethenyl-3-pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chlorophenyl)-4-ethenylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-(2-chlorophenyl)-4-ethenylpyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chlorophenyl)-4-ethenyl-pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorophenyl)-4-vinyl-nicotinonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9ClN2/c1-2-10-7-8-17-14(12(10)9-16)11-5-3-4-6-13(11)15/h2-8H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AWMKXQRIMBWKAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
240.0454260

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(C(=NC=C1)C2=CC=CC=C2Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(C(=NC=C1)C2=CC=CC=C2Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.0454260

> <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  13  8
11  14  8
12  14  8
2  13  8
2  5  8
4  8  8
4  9  8
5  6  8
6  7  8
7  10  8
8  11  8
9  12  8

$$$$