Ketcher 03031614192D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   10.1930   -9.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -8.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0112   -8.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777   -7.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778   -7.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9508   -8.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629   -9.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6782   -8.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361   -9.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209   -9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7028   -8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4053   -8.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888   -7.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8472   -6.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520   -7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5569   -5.8718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2538   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9203   -5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2537   -6.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6175   -4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7385   -3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
 13  2  1  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  5  4  1  0     0  0
 22  5  1  0     0  0
  7  6  2  0     0  0
  8  6  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 13 10  2  0     0  0
 12 11  2  0     0  0
 14 11  1  0     0  0
 13 12  1  0     0  0
 15 12  1  0     0  0
 17 14  2  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 19 18  1  0     0  0
 20 18  1  0     0  0
 22 19  2  0     0  0
 21 20  2  0     0  0
 23 20  1  0     0  0
 22 21  1  0     0  0
 24 21  1  0     0  0
 26 23  2  0     0  0
 25 24  2  0     0  0
 26 25  1  0     0  0
M  END
> <ID>
CHEBI:90906

> <NAME>
protodeoxyviolaceinic acid

> <DEFINITION>
A pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 and 5 by indol-3-yl groups.

> <STAR>
3

> <IUPAC_NAME>
3,5-di(1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid

> <FORMULA>
C21H15N3O2

> <MASS>
341.363

> <MONOISOTOPIC_MASS>
341.11643

> <CHARGE>
0

> <SMILES>
N1C(=CC(=C1C(=O)O)C2=CNC3=C2C=CC=C3)C4=CNC5=C4C=CC=C5

> <INCHI>
InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)

> <INCHIKEY>
SFLGFRJGKHRRID-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
11281440

> <METACYC_ACCESSION>
CPD-14320

> <PUBMED_CITATION>
18171677; 21779844

$$$$