ISISHOST03240423252D 1   1.00000     0.00000  9352

 14 15  0     0  0            999 V2000
   -0.1034    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1069   -0.5310    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6172    0.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8172    0.7138    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6103   -0.9483    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8172   -0.9448    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3345    0.2931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6207    1.5379    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5379    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3310   -0.5345    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6069   -1.7793    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5379   -0.5310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0552    0.7034    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2586    0.7138    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  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  5 10  1  0     0  0
  5 11  2  0     0  0
  6 12  2  0     0  0
  7 13  1  0     0  0
  9 14  1  0     0  0
  7 10  2  0     0  0
  9 12  1  0     0  0
M  END
> <ID>
CHEBI:3595

> <NAME>
Chimaphylin

> <STAR>
2

> <SYNONYM>
Chimaphylin; Chimaphilin

> <FORMULA>
C12H10O2

> <MASS>
186.207

> <MONOISOTOPIC_MASS>
186.06808

> <CHARGE>
0

> <SMILES>
Cc1ccc2C(=O)C=C(C)C(=O)c2c1

> <INCHI>
InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3

> <INCHIKEY>
YZACZIYTZCJVSN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
482-70-2

> <KEGG_COMPOUND_ACCESSION>
C10310

> <KNAPSACK_ACCESSION>
C00002802

$$$$