74020965
  CDK     0409211652

 13 15  0  0  0  0  0  0  0  0999 V2000
    4.0875   -1.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
 10 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:169670

> <NAME>
Tricycloekasantal

> <STAR>
2

> <IUPAC_NAME>
3-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)propanal

> <FORMULA>
C12H18O

> <MASS>
178.275

> <MONOISOTOPIC_MASS>
178.13577

> <CHARGE>
0

> <SMILES>
O=CCCC1(C2(C3C2CC1C3)C)C

> <INCHI>
InChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3

> <INCHIKEY>
GBXFUOBZYUTFOP-UHFFFAOYSA-N

$$$$