71378753
  -OEChem-05052406292D

 32 32  0     0  0  0  0  0  0999 V2000
    2.8660   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    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
    5.2087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 11  3  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 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71378753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAIAAAAADgLBGiQ+gJIIEACwBjBnRACCgCAxByAI2CA4ZpgIoOLBk5GEIAhggADIyA8QgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-chloro-3-pyridinyl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(6-chloropyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile

> <PUBCHEM_IUPAC_NAME>
2-[(6-chloropyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6-chloranylpyridin-3-yl)methyl]-2-(3-methylbut-2-enyl)propanedinitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6-chloro-3-pyridyl)methyl]-2-(3-methylbut-2-enyl)malononitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14ClN3/c1-11(2)5-6-14(9-16,10-17)7-12-3-4-13(15)18-8-12/h3-5,8H,6-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NUIDLIRQGFMAGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
259.0876252

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14ClN3

> <PUBCHEM_MOLECULAR_WEIGHT>
259.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC(CC1=CN=C(C=C1)Cl)(C#N)C#N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC(CC1=CN=C(C=C1)Cl)(C#N)C#N)C

> <PUBCHEM_CACTVS_TPSA>
60.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.0876252

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  17  8
17  18  8
2  14  8
2  18  8
8  13  8
8  14  8

$$$$