Mrv0541 12031315032D          

 26 28  0  0  0  0            999 V2000
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    6.6669   -4.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2816   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6473   -1.3893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -1.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -0.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -0.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  1  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  3 13  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  2  0  0  0  0
M  END
> <ID>
CHEBI:73038

> <NAME>
parecoxib

> <DEFINITION>
An N-acylsulfonamide resulting from the formal condensation of valdecoxib with propionic acid. It is a prodrug for valdecoxib.

> <STAR>
3

> <SYNONYM>
SC-69124; SC 69124; N-((p-(5-methyl-3-phenyl-4-isoxazolyl)phenyl)sulfonyl)propionamide

> <IUPAC_NAME>
N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonyl}propanamide

> <INN>
parecoxibum; parecoxib; parecoxib; parecoxib

> <FORMULA>
C19H18N2O4S

> <MASS>
370.42200

> <MONOISOTOPIC_MASS>
370.09873

> <CHARGE>
0

> <SMILES>
CCC(=O)NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1

> <INCHI>
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

> <INCHIKEY>
TZRHLKRLEZJVIJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
198470-84-7

> <REAXYS_REGISTRY_NUMBER>
8640266

> <CHEMIDPLUS>
198470-84-7

> <KEGG_DRUG_ACCESSION>
D02709

> <LINCS_ACCESSION>
LSM-5316

> <PDBECHEM_ACCESSION>
PXB

> <WIKIPEDIA_ACCESSION>
Parecoxib

$$$$