CDK     1030232203

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.5724   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
M  END
> <ID>
CHEBI:224968

> <NAME>
(2Z,6E)-3-chloromethyl-1-chloroocta-2,6-dien-8-al

> <STAR>
2

> <IUPAC_NAME>
(2E,6Z)-8-chloro-6-(chloromethyl)-2-methylocta-2,6-dienal

> <FORMULA>
C10H14Cl2O

> <MASS>
221.120

> <MONOISOTOPIC_MASS>
220.04217

> <CHARGE>
0

> <SMILES>
ClC/C(=C\CCl)/CC/C=C(/C=O)\C

> <INCHI>
InChI=1S/C10H14Cl2O/c1-9(8-13)3-2-4-10(7-12)5-6-11/h3,5,8H,2,4,6-7H2,1H3/b9-3+,10-5-

> <INCHIKEY>
JQUUTSBSWFKCKS-AWTZEJBTSA-N

$$$$