41 46  0  0  0  0  0  0  0  0999 V2000
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   25.4802  -19.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6921  -19.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6794  -21.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1028  -21.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1154  -19.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9099  -19.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4112  -19.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0     0  0
 15 19  2  0     0  0
 19 23  1  0     0  0
 22 20  1  0     0  0
 20 21  2  0     0  0
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  1  2  1  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 27  1  0     0  0
 26 25  1  0     0  0
 25 22  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14  9  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 26  1  0     0  0
  5  6  1  0     0  0
 28 32  2  0     0  0
  8 15  1  0     0  0
 30 33  1  0     0  0
  6  7  2  0     0  0
 24 34  1  0     0  0
  7 16  1  0     0  0
 19 35  1  0     0  0
  7 10  1  0     0  0
 21 36  1  0     0  0
  3 17  1  0     0  0
  1 37  1  0     0  0
  9  8  1  0     0  0
 13 38  1  0     0  0
 11 18  2  0     0  0
 36 39  1  0     0  0
  8  5  2  0     0  0
 35 40  1  0     0  0
  5  4  1  0     0  0
 37 41  1  0     0  0
M  END
> <ID>
CHEBI:2925

> <NAME>
Aurasperone D

> <STAR>
2

> <SYNONYM>
Aurasperone D

> <FORMULA>
C31H24O10

> <MASS>
556.517

> <MONOISOTOPIC_MASS>
556.13695

> <CHARGE>
0

> <SMILES>
COc1cc(O)c2c(O)c3c(oc(C)cc3=O)c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1

> <INCHI>
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

> <INCHIKEY>
DVSATZLPJVYIRI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
67924-64-5

> <KEGG_COMPOUND_ACCESSION>
C08995

> <KNAPSACK_ACCESSION>
C00002416

$$$$