8347
  CDK     0813212310

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8911   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    1.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0194    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 18  1  0  0  0  0 
  2 18  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 14  2  0  0  0  0 
  9 11  1  0  0  0  0 
 10 13  2  0  0  0  0 
 10 15  1  0  0  0  0 
 11 13  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:177505

> <NAME>
Vetiveryl acetate

> <STAR>
2

> <IUPAC_NAME>
(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate

> <FORMULA>
C17H26O2

> <MASS>
262.393

> <MONOISOTOPIC_MASS>
262.19328

> <CHARGE>
0

> <SMILES>
O(C1CC(C2C(CC(C2)=C(C)C)C(=C1)C)C)C(=O)C

> <INCHI>
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

> <INCHIKEY>
UAVFEMBKDRODDE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
117-98-6

> <CHEMIDPLUS>
117-98-6

$$$$