15 15  0  0  0  0  0  0  0  0999 V2000
   17.9483  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550  -10.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9483  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357  -10.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3617  -10.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357  -13.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5176  -10.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5684  -10.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5176  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357  -14.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050  -13.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233  -15.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -12.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8916  -13.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0925  -10.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  8  2  0     0  0
  6  9  2  0     0  0
  6 10  1  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
  7  9  1  0     0  0
M  END
> <ID>
CHEBI:34522

> <NAME>
Acetyleugenol

> <STAR>
2

> <SYNONYM>
Acetyleugenol

> <FORMULA>
C12H14O3

> <MASS>
206.238

> <MONOISOTOPIC_MASS>
206.09429

> <CHARGE>
0

> <SMILES>
COc1cc(CC=C)ccc1OC(C)=O

> <INCHI>
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3

> <INCHIKEY>
SCCDQYPEOIRVGX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
93-28-7

> <KEGG_COMPOUND_ACCESSION>
C14567

$$$$