CDK     1030232201

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0470    0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8007   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -1.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  1  6  0  0  0 
  5  2  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  5  8  1  6  0  0  0 
  5  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  1  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  5  7  1  0  0  0  0 
 10 12  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:213282

> <NAME>
Clitocybulol A

> <STAR>
2

> <IUPAC_NAME>
(3aR,5S,8bS)-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzouran-3a,8b-diol

> <FORMULA>
C15H22O3

> <MASS>
250.338

> <MONOISOTOPIC_MASS>
250.15689

> <CHARGE>
0

> <SMILES>
O1[C@@]2(O)[C@](O)(C3=C(CC(C3)(C)C)[C@H](C2)C)C(C1)=C

> <INCHI>
InChI=1S/C15H22O3/c1-9-5-14(16)15(17,10(2)8-18-14)12-7-13(3,4)6-11(9)12/h9,16-17H,2,5-8H2,1,3-4H3/t9-,14+,15+/m0/s1

> <INCHIKEY>
YFDGLOPAKONGIU-TZTCFGBESA-N

$$$$