59698791
  -OEChem-05032420212D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 N   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
    2.8660   -0.0000    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
    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
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.5000    0.0000 H   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
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    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 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  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
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59698791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
184

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADArBHiQ+gJIIEACwBzRnRACCgCAxBSAA2CA4RpgIoOLBk5HEIAhggADIyA8QgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-6-ethyl-3-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-6-ethyl-3-pyridinyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-6-ethylpyridin-3-yl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-6-ethylpyridin-3-yl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-6-ethyl-pyridin-3-yl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-6-ethyl-3-pyridyl)acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9ClN2/c1-2-9-8(10)5-7(3-4-11)6-12-9/h5-6H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KBQGNCIIMQTYJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
180.0454260

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=C(C=N1)CC#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=C(C=N1)CC#N)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>
2  10  8
2  5  8
5  7  8
6  10  8
6  8  8
7  8  8

$$$$