67498908
  -OEChem-04262401202D

 18 18  0     1  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  3  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
    2.0000    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
    4.5981    2.0000    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
    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
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    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
    6.0010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67498908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADQrBFiQ+gJIIEACwBTRnRACCgCAxByAI2CA4ZpgIoOLBk5HEIAhggADIyA8QgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7ClN2/c1-6(5-10)8-7(9)3-2-4-11-8/h2-4,6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTZKHSIPIKMIEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
166.0297759

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C#N)C1=C(C=CC=N1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C#N)C1=C(C=CC=N1)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.0297759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2  10  8
2  5  8
4  6  3
5  7  8
7  8  8
8  9  8
9  10  8

$$$$