Marvin  02111116502D          

 21 22  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  2  2  0  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  6  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5 12  2  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
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 16 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <ID>
CHEBI:44445

> <NAME>
nimesulide

> <DEFINITION>
An aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44440; CHEBI:7574

> <SYNONYM>
Nimesulide; 4-NITRO-2-PHENOXYMETHANESULFONANILIDE; 4'-nitro-2'-phenoxymethanesulfonanilide

> <IUPAC_NAME>
N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

> <FORMULA>
C13H12N2O5S

> <MASS>
308.31000

> <MONOISOTOPIC_MASS>
308.04669

> <CHARGE>
0

> <SMILES>
CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

> <INCHIKEY>
HYWYRSMBCFDLJT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2421175

> <CAS_REGISTRY_NUMBER>
51803-78-2

> <REAXYS_REGISTRY_NUMBER>
2421175

> <CHEMIDPLUS>
51803-78-2

> <DRUGBANK_ACCESSION>
DB04743

> <KEGG_DRUG_ACCESSION>
D01049

> <LINCS_ACCESSION>
LSM-3718

> <PDBECHEM_ACCESSION>
NIM

> <WIKIPEDIA_ACCESSION>
Nimesulide

> <PUBMED_CITATION>
18426087

$$$$