63215876
  -OEChem-05052419292D

 18 18  0     1  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63215876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADQvBFmQ8gJIIEACwBTRnRACCgCAxByAI2CA4ZpgIoOLBk5HEIAhggADIyA8QgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-2-(3-chloro-2-pyridyl)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-2-(3-chloro-2-pyridinyl)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-2-(3-chloropyridin-2-yl)propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-chloro-2-(3-chloropyridin-2-yl)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-2-(3-chloranylpyridin-2-yl)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-2-(3-chloro-2-pyridyl)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2N2/c9-4-6(5-11)8-7(10)2-1-3-12-8/h1-3,6H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
RYRULMLKEJYISV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
199.9908036

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl2N2

> <PUBCHEM_MOLECULAR_WEIGHT>
201.05

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(N=C1)C(CCl)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.9908036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  11  8
3  11  8
3  6  8
5  7  3
6  8  8
8  9  8
9  10  8

$$$$