70672180
  -OEChem-04192415552D

 35 37  0     1  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
    4.5981    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  3  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
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    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
    8.0622    0.0000    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
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    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
    2.0000    0.5000    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
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70672180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHAIAAAAADQqBHiAwgJIIEACwByRiRACCgCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOgAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridinyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-bis(chloranyl)phenyl]-2-(6-phenylpyridin-2-yl)ethanenitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12Cl2N2/c20-15-8-4-9-16(21)19(15)14(12-22)18-11-5-10-17(23-18)13-6-2-1-3-7-13/h1-11,14H

> <PUBCHEM_IUPAC_INCHIKEY>
VDXUIFPTRYEZPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
338.0377538

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.0377538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
10  19  8
11  15  8
12  16  8
13  14  8
15  20  8
16  20  8
18  21  8
19  22  8
21  23  8
22  23  8
3  6  8
3  8  8
5  17  3
6  9  8
7  11  8
7  12  8
8  13  8
9  14  8

$$$$