6934071
  -OEChem-04182421112D

 25 26  0     1  0  0  0  0  0999 V2000
    8.0622    0.0000    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  1  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
    5.4641    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
    2.8660   -0.0000    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
    2.8660    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
    2.0000    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
    4.5981   -1.0000    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
    7.1962    1.5000    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
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    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
    2.8660    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
    1.4631    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
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6934071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIAAAAADQqBHiAwgJIIEACwByRiRACCgCAhByAImCAwZpgIoOLBk5GEIAhggADIyA8QgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(6-chloropyridin-2-yl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(6-chloropyridin-2-yl)-2-phenylacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(6-chloranylpyridin-2-yl)-2-phenyl-ethanenitrile

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GETLPXGITMSNKU-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
228.0454260

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.67

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@H](C#N)C2=NC(=CC=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.0454260

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  8
11  12  8
13  16  8
15  16  8
2  15  8
2  6  8
4  14  5
5  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  13  8

$$$$