ISISHOST03240423202D 1   1.00000     0.00000  7600

 30 31  0     0  0            999 V2000
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  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
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  7 12  2  0     0  0
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  9 14  2  0     0  0
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 11 17  2  0     0  0
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  7  8  1  0     0  0
 23 24  1  0     0  0
M  END
> <ID>
CHEBI:7032

> <NAME>
Musca-aurin-II

> <STAR>
2

> <SYNONYM>
Musca-aurin-II

> <FORMULA>
C18H16N2O10

> <MASS>
420.328

> <MONOISOTOPIC_MASS>
420.08049

> <CHARGE>
0

> <SMILES>
OC(=O)[C@H](Cc1cc(oc(=O)c1)C(O)=O)\N=C/C=C1C[C@H](NC(=C\1)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b8-1-,19-2-/t10-,12-/m0/s1

> <INCHIKEY>
XWXLDVGDOHFZSG-XLBCKWNQSA-N

> <CAS_REGISTRY_NUMBER>
12624-17-8

> <KEGG_COMPOUND_ACCESSION>
C08560

> <KNAPSACK_ACCESSION>
C00001600

$$$$