CDK     1029232200

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.2868    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    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
   -3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    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
   -2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  8 11  2  0  0  0  0 
  9 12  3  0  0  0  0 
 10 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  3  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:201591

> <NAME>
Mycenon

> <STAR>
2

> <IUPAC_NAME>
3,6-dichloro-4-(4-chloro-3-methylbut-3-en-1-ynyl)-5-hydroxycyclohexa-3,5-diene-1,2-dione

> <FORMULA>
C11H5Cl3O3

> <MASS>
291.510

> <MONOISOTOPIC_MASS>
289.93043

> <CHARGE>
0

> <SMILES>
ClC1=C(O)C(C#CC(=CCl)C)=C(Cl)C(C1=O)=O

> <INCHI>
InChI=1S/C11H5Cl3O3/c1-5(4-12)2-3-6-7(13)10(16)11(17)8(14)9(6)15/h4,15H,1H3

> <INCHIKEY>
DHXRSIONKUJHQE-UHFFFAOYSA-N

$$$$