Ketcher 08192111222D 1   1.00000     0.00000     0

 14 15  0     0  0            999 V2000
   10.0930   -6.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   -4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -5.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -5.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809   -5.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -4.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440   -6.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440   -4.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809   -6.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0     0  0
  1  6  2  0     0  0
  2  7  1  0     0  0
  2  4  2  0     0  0
  3  5  2  0     0  0
  3  8  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  9  1  0     0  0
  6 10  1  0     0  0
  7 11  2  0     0  0
  7  8  1  0     0  0
  8 12  2  0     0  0
  9 13  2  0     0  0
  9 14  1  0     0  0
M  END
> <ID>
CHEBI:81394

> <NAME>
indole-5,6-quinone-2-carboxylic acid

> <DEFINITION>
An indoledione that is 1H-indole-5,6-dione substituted by a carboxy group at position 2.

> <STAR>
3

> <SYNONYM>
5,6-indolequinone-2-carboxylic acid; 5,6-dioxo-1H-indole-2-carboxylic acid; 5,6-diketo-1H-indole-2-carboxylic acid; 5,6-bis(oxidanylidene)-1H-indole-2-carboxylic acid

> <IUPAC_NAME>
5,6-dioxo-5,6-dihydro-1H-indole-2-carboxylic acid

> <FORMULA>
C9H5NO4

> <MASS>
191.142

> <MONOISOTOPIC_MASS>
191.02186

> <CHARGE>
0

> <SMILES>
OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1

> <INCHI>
InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)

> <INCHIKEY>
FXURFKFOPCZEKG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
161940-76-7

> <KEGG_COMPOUND_ACCESSION>
C17938

> <PUBMED_CITATION>
11171088; 15766084; 26920809

$$$$