CDK     1030232203

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7145    0.0000    0.0000 O   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
   -0.7537   -0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3057   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8932   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4658   -1.8461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6984   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -2.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2728   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -3.0723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1219   -3.6854    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 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  1  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  1  0  0  0 
  6 11  1  0  0  0  0 
 12  7  1  0  0  0  0 
  7 13  1  1  0  0  0 
 11 14  2  0  0  0  0 
 12 15  1  6  0  0  0 
 13 16  1  0  0  0  0 
 17 15  1  0  0  0  0 
 17 18  1  6  0  0  0 
  5  6  1  0  0  0  0 
 12 14  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:223066

> <NAME>
Oblongolide C1

> <STAR>
2

> <IUPAC_NAME>
(3S,3aR,5aR,7S,9aS,9bR)-3,3a-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzouran-1-one

> <FORMULA>
C14H20O4

> <MASS>
252.310

> <MONOISOTOPIC_MASS>
252.13616

> <CHARGE>
0

> <SMILES>
O=C1O[C@H](O)[C@@]2([C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)O

> <INCHI>
InChI=1S/C14H20O4/c1-8-3-4-10-9(7-8)5-6-14(17)12(16)18-11(15)13(10,14)2/h5-6,8-10,12,16-17H,3-4,7H2,1-2H3/t8-,9-,10-,12-,13-,14-/m0/s1

> <INCHIKEY>
JMPWVLVFLFBYFC-ARJJNVETSA-N

$$$$