Structure #1
  Marvin  03201315042D          

 13 14  0  0  0  0            999 V2000
   -0.4192    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <ID>
CHEBI:72814

> <NAME>
indole-1-acetic acid

> <DEFINITION>
An indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group.

> <STAR>
3

> <SYNONYM>
1H-Indole-1-acetic acid

> <IUPAC_NAME>
1H-indol-1-ylacetic acid

> <FORMULA>
C10H9NO2

> <MASS>
175.18400

> <MONOISOTOPIC_MASS>
175.06333

> <CHARGE>
0

> <SMILES>
OC(=O)Cn1ccc2ccccc12

> <INCHI>
InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)

> <INCHIKEY>
WQJFIWXYPKYBTO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
24297-59-4

> <REAXYS_REGISTRY_NUMBER>
142924

> <CHEMIDPLUS>
24297-59-4

$$$$