Ketcher 11271909242D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
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   -2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    1.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0     0  0
  1  2  2  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  1  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
  5 12  2  0     0  0
 12 13  1  0     0  0
 14  7  1  0     0  0
 14 11  2  0     0  0
 14 16  1  0     0  0
 16 18  1  0     0  0
 18 17  2  0     0  0
 18 19  1  0     0  0
M  END
> <ID>
CHEBI:47381

> <NAME>
diclofenac

> <DEFINITION>
A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:47380; CHEBI:4507

> <SYNONYM>
diclofenamic acid; diclofenac acid; Diclofenac; [2-(2,6-dichloroanilino)phenyl]acetic acid; 2-((2,6-dichlorophenyl)amino)benzeneacetic acid

> <IUPAC_NAME>
{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid; 2-[(2,6-dichlorophenyl)amino]benzeneacetic acid

> <INN>
diclofenacum; diclofenaco; diclofenac

> <FORMULA>
C14H11Cl2NO2

> <MASS>
296.150

> <MONOISOTOPIC_MASS>
295.01668

> <CHARGE>
0

> <SMILES>
C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl

> <INCHI>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

> <INCHIKEY>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2146636

> <CAS_REGISTRY_NUMBER>
15307-86-5

> <REAXYS_REGISTRY_NUMBER>
2146636

> <CHEMIDPLUS>
15307-86-5

> <DRUGBANK_ACCESSION>
DB00586

> <KEGG_COMPOUND_ACCESSION>
C01690

> <KEGG_DRUG_ACCESSION>
D07816

> <LINCS_ACCESSION>
LSM-2160

> <NIST_CHEMISTRY_WEBBOOK>
15307-86-5

> <PDBECHEM_ACCESSION>
DIF

> <WIKIPEDIA_ACCESSION>
Diclofenac

> <PUBMED_CITATION>
11322639; 1502708; 23777257; 27967303; 7838674

$$$$