59097240
  -OEChem-05042415072D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000    2.2500    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
    4.5981   -1.2500    0.0000 C   0  0  0  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
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    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
    2.0000    0.2500    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    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
    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
    3.9781   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    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  9  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  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 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59097240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADQrBHiQ+gJIIEACwBzRnRACCgCAxByAI2CA4ZpgIoGLBkpGEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-3-methyl-2-pyridyl)butanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-3-methyl-2-pyridinyl)butanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-3-methylpyridin-2-yl)butanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-3-methylpyridin-2-yl)butanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-3-methyl-pyridin-2-yl)butanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-3-methyl-2-pyridyl)butyronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClN2/c1-3-8(6-12)10-7(2)9(11)4-5-13-10/h4-5,8H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IKGZYIKDYBTULP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
194.0610761

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C#N)C1=NC=CC(=C1C)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C#N)C1=NC=CC(=C1C)Cl

> <PUBCHEM_CACTVS_TPSA>
36.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.0610761

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12  13  8
2  13  8
2  6  8
4  5  3
6  7  8
7  9  8
9  12  8

$$$$