ISISHOST03240423252D 1   1.00000     0.00000  9382

 20 22  0     0  0            999 V2000
   -0.7517    0.1897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7552   -0.6379    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0310    0.6034    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4690    0.6069    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0379   -1.0517    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4690   -1.0517    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6828    0.1862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0276    1.4345    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1862    0.1897    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4655    1.4379    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6759   -0.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0379   -1.8828    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1862   -0.6379    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4034    0.5931    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.1828    1.8517    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3862   -1.0586    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1138    0.1724    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4103    1.4241    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1069   -0.6552    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8241   -1.0724    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
  4 10  1  0     0  0
  5 11  1  0     0  0
  5 12  2  0     0  0
  6 13  2  0     0  0
  7 14  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 14 17  1  0     0  0
 14 18  1  1     0  0
 16 19  1  0     0  0
 19 20  1  1     0  0
  7 11  2  0     0  0
  9 13  1  0     0  0
 17 19  1  0     0  0
M  END
> <ID>
CHEBI:4774

> <NAME>
Eleutherin

> <STAR>
2

> <SYNONYM>
Eleutherin

> <FORMULA>
C16H16O4

> <MASS>
272.296

> <MONOISOTOPIC_MASS>
272.10486

> <CHARGE>
0

> <SMILES>
COc1cccc2C(=O)C3=C([C@@H](C)O[C@@H](C)C3)C(=O)c12

> <INCHI>
InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1

> <INCHIKEY>
IAJIIJBMBCZPSW-DTWKUNHWSA-N

> <CAS_REGISTRY_NUMBER>
478-36-4

> <KEGG_COMPOUND_ACCESSION>
C10340

> <KNAPSACK_ACCESSION>
C00002821

$$$$