ISISHOST03240423212D 1   1.00000     0.00000  8045

 17 18  0     0  0            999 V2000
    0.4655   -0.3793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4966    0.4448    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2586   -0.7828    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1690   -0.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2138    0.8828    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2241    0.8345    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9690   -0.3483    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8966   -0.4276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9483    0.4897    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9241    0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7000   -0.7483    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6621    0.9207    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5276    0.9724    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5690   -0.0793    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7207   -1.5759    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4069   -0.3138    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3897    0.5276    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  4  8  2  0     0  0
  5  9  2  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  9 12  1  0     0  0
 10 13  1  0     0  0
 10 14  1  0     0  0
 11 15  1  0     0  0
 11 16  2  0     0  0
 12 17  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
M  END
> <ID>
CHEBI:4789

> <NAME>
Encecalin

> <STAR>
2

> <SYNONYM>
Encecalin

> <FORMULA>
C14H16O3

> <MASS>
232.276

> <MONOISOTOPIC_MASS>
232.10994

> <CHARGE>
0

> <SMILES>
COc1cc2OC(C)(C)C=Cc2cc1C(C)=O

> <INCHI>
InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3

> <INCHIKEY>
WXVLCNREBFDEKS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
20628-09-5

> <KEGG_COMPOUND_ACCESSION>
C09005

> <KNAPSACK_ACCESSION>
C00002426

$$$$