CDK     1030232201

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.7144    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
   -0.7144    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 O   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
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    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
   -1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  3  2  1  1  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  6  0  0  0 
 11  6  1  0  0  0  0 
  6 12  1  6  0  0  0 
  9 13  2  0  0  0  0 
 11 14  1  1  0  0  0 
 12 15  1  0  0  0  0 
 16 14  1  0  0  0  0 
 16 17  1  1  0  0  0 
  7  8  1  0  0  0  0 
 11 13  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:212408

> <NAME>
Zosteropenilline D

> <STAR>
2

> <IUPAC_NAME>
(4aS,6aR,8S,10aS,10bR)-4a,8-dimethyl-3,6a,7,8,9,10,10a,10b-octahydro-2H-benzo[]chromen-1-one

> <FORMULA>
C15H22O2

> <MASS>
234.339

> <MONOISOTOPIC_MASS>
234.16198

> <CHARGE>
0

> <SMILES>
O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)C)C

> <INCHI>
InChI=1S/C15H22O2/c1-10-3-4-12-11(9-10)5-7-15(2)14(12)13(16)6-8-17-15/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/t10-,11-,12-,14-,15-/m0/s1

> <INCHIKEY>
RMXWBAZVHFTPRY-YLXLXVFQSA-N

$$$$