CDK     1028232200

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.7850   -2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -1.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8272    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0202    0.2776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3792    0.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995   -2.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6554   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.3902    0.0000 O   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  6  0  0  0 
  3  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 13  7  1  0  0  0  0 
  7 14  1  6  0  0  0 
  8 15  1  1  0  0  0 
 10 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 13 18  1  6  0  0  0 
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:197752

> <NAME>
Fudecalone

> <STAR>
2

> <IUPAC_NAME>
(1R,3aS,6aR,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzouran-6-one

> <FORMULA>
C15H22O3

> <MASS>
250.338

> <MONOISOTOPIC_MASS>
250.15689

> <CHARGE>
0

> <SMILES>
O=C1C=C([C@@H]2CO[C@H]([C@@]32[C@H]1C(CCC3)(C)C)O)C

> <INCHI>
InChI=1S/C15H22O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12-13,17H,4-6,8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <INCHIKEY>
HHSBIKHOYFPWGC-ZGFBFQLVSA-N

$$$$