12 13  0  0  0  0  0  0  0  0999 V2000
   26.9294  -16.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9353  -17.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1521  -15.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5962  -15.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1521  -18.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020  -18.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3630  -16.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7810  -16.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3630  -17.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5623  -15.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7734  -16.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9843  -15.5421    0.0000 C   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  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  7 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  6  8  1  0     0  0
  7  9  2  0     0  0
M  END
> <ID>
CHEBI:6054

> <NAME>
Isosafrole

> <STAR>
2

> <SYNONYM>
Isosafrole

> <FORMULA>
C10H10O2

> <MASS>
162.186

> <MONOISOTOPIC_MASS>
162.06808

> <CHARGE>
0

> <SMILES>
C\C=C\c1ccc2OCOc2c1

> <INCHI>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

> <INCHIKEY>
VHVOLFRBFDOUSH-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
120-58-1

> <KEGG_COMPOUND_ACCESSION>
C10472

> <KNAPSACK_ACCESSION>
C00002753

$$$$