vanitiolide
  CDK     0223171733
null
 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.3583   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.7370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -1.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  1  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:135033

> <NAME>
vanitiolide

> <STAR>
2

> <SYNONYM>
vanitiolid

> <FORMULA>
C12H15NO3S

> <MASS>
253.319

> <MONOISOTOPIC_MASS>
253.07726

> <CHARGE>
0

> <SMILES>
C(=S)(C1=CC(OC)=C(C=C1)O)N2CCOCC2

> <INCHI>
InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3

> <INCHIKEY>
WQYRHRAZNNRDIA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17692-71-6

$$$$