Marvin  03190712112D          

 14 15  0  0  0  0            999 V2000
    0.4115    1.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166   -0.2433    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  8  7  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  9  3  1  0  0  0  0
  5  6  1  0  0  0  0
 13  4  1  0  0  0  0
  5 13  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:37842

> <NAME>
5-chloroindole-3-acetic acid

> <STAR>
3

> <SYNONYM>
5-Cl-IAA; 5-chloroindole-3-acetic acid

> <IUPAC_NAME>
(5-chloro-1H-indol-3-yl)acetic acid

> <FORMULA>
C10H8ClNO2

> <MASS>
209.62876

> <MONOISOTOPIC_MASS>
209.02436

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1c[nH]c2ccc(Cl)cc12

> <INCHI>
InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)

> <INCHIKEY>
ZEIRLSDFVXNFGG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
169652

> <CAS_REGISTRY_NUMBER>
1912-45-4

> <CHEMIDPLUS>
1912-45-4

$$$$