ISISHOST03240423252D 1   1.00000     0.00000  9400

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    1.3862    1.3310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0966    0.0862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1069    1.7379    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0897   -0.7414    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8207    1.3241    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1103    2.5690    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
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  5 11  1  0     0  0
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  8 17  2  0     0  0
  8 18  1  0     0  0
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 22 24  1  0     0  0
 23 25  1  0     0  0
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  9 11  2  0     0  0
 13 20  2  0     0  0
 17 22  1  0     0  0
 25 27  2  0     0  0
M  END
> <ID>
CHEBI:6002

> <NAME>
Isodiospyrin

> <STAR>
2

> <SYNONYM>
Isodiospyrin

> <FORMULA>
C22H14O6

> <MASS>
374.344

> <MONOISOTOPIC_MASS>
374.07904

> <CHARGE>
0

> <SMILES>
Cc1cc2C(=O)C=CC(=O)c2c(O)c1-c1c(C)cc(O)c2C(=O)C=CC(=O)c12

> <INCHI>
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3

> <INCHIKEY>
OEEOHKZVBKYMBA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
20175-84-2

> <KEGG_COMPOUND_ACCESSION>
C10358

> <KNAPSACK_ACCESSION>
C00002831

$$$$