CDK     1030232201

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.7831    0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.0770    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
    4.1636   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9441   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -1.7851    0.0000 C   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
    5.3196    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    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
    1.3749   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -2.8469    0.0000 C   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  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  6  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  2  3  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:216769

> <NAME>
Scopranone beta

> <STAR>
2

> <IUPAC_NAME>
2-ethyl-4-(2-ethylbutyl)-5-pent-2-en-3-yluran-3-one

> <FORMULA>
C17H28O2

> <MASS>
264.409

> <MONOISOTOPIC_MASS>
264.20893

> <CHARGE>
0

> <SMILES>
O=C1C(=C(C(=CC)CC)O[C@H]1CC)CC(CC)CC

> <INCHI>
InChI=1S/C17H28O2/c1-6-12(7-2)11-14-16(18)15(10-5)19-17(14)13(8-3)9-4/h8,12,15H,6-7,9-11H2,1-5H3/t15-/m0/s1

> <INCHIKEY>
NYQPBYWILGDRPP-HNNXBMFYSA-N

$$$$