Mrv0541 06301411452D          

 12 13  0  0  0  0            999 V2000
    9.8173   -8.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1028   -9.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8173  -10.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318   -9.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -9.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -9.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5318   -8.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713   -7.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3783   -7.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193   -7.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <ID>
CHEBI:24809

> <NAME>
indole-3-carboxylic acid

> <DEFINITION>
An indole-3-carboxylic acid carrying a carboxy group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49657

> <SYNONYM>
indole-3-carboxylic acid

> <IUPAC_NAME>
1H-indole-3-carboxylic acid

> <FORMULA>
C9H7NO2

> <MASS>
161.15740

> <MONOISOTOPIC_MASS>
161.04768

> <CHARGE>
0

> <SMILES>
OC(=O)c1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

> <INCHIKEY>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
771-50-6

> <GMELIN_REGISTRY_NUMBER>
1875411

> <REAXYS_REGISTRY_NUMBER>
129435

> <CHEMIDPLUS>
771-50-6

> <PDBECHEM_ACCESSION>
ICO

> <PUBMED_CITATION>
1262308; 13905029; 16664264; 23116603; 4844607

$$$$