11976439
  -OEChem-04262402192D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 N   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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -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
    3.7320   -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
    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
    4.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  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 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11976439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADgrBFiQ+gJIIEACwBTRnRACCgCAxByAI2CA4ZpgIoOLBk5HEIAhggADIyA8QgEANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9ClN2/c1-9(2,6-11)8-7(10)4-3-5-12-8/h3-5H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ORKLWVONXIMCQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
180.0454260

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.63

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

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

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.0454260

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
11  12  8
2  11  8
2  5  8
5  8  8
8  10  8

$$$$