Mrv0541 11051313202D          

 18 19  0  0  0  0            999 V2000
    3.0337   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -2.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -4.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -5.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -4.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   -5.6759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <ID>
CHEBI:76200

> <NAME>
clonixin

> <DEFINITION>
A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks.

> <STAR>
3

> <SYNONYM>
Sch 10304; Clonixic acid; CBA 93626; 2-(3-Chloro-o-toluidino)nicotinic acid; 2-(3-Chloro-2-methylanilino)nicotinic acid; 2-(2'-Methyl-3'-chloro)anilinonicotinic acid

> <IUPAC_NAME>
2-[(3-chloro-2-methylphenyl)amino]nicotinic acid

> <INN>
clonixinum; clonixino; clonixine; clonixin

> <FORMULA>
C13H11ClN2O2

> <MASS>
262.69200

> <MONOISOTOPIC_MASS>
262.05091

> <CHARGE>
0

> <SMILES>
Cc1c(Cl)cccc1Nc1ncccc1C(O)=O

> <INCHI>
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

> <INCHIKEY>
CLOMYZFHNHFSIQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
17737-65-4

> <REAXYS_REGISTRY_NUMBER>
483212

> <CHEMIDPLUS>
17737-65-4

> <KEGG_DRUG_ACCESSION>
D03555

> <PUBMED_CITATION>
1092517; 10985545; 1245606; 1380935; 15766721; 15858845; 21030957; 2379799; 2606329; 2744398; 2852616; 6119218; 6782234; 6870163; 7590098; 7690001; 7724891; 9171201; 977253

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