Marvin  03021014172D          

 18 19  0  0  0  0            999 V2000
   14.3896  -10.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1046   -9.8342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3930  -11.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6746   -9.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8161  -10.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5134   -9.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6855   -9.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6781  -11.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598  -10.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276   -9.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9631  -11.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2391  -10.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7029   -9.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413  -11.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510   -9.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5141   -9.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6759   -9.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9254   -8.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <ID>
CHEBI:55548

> <NAME>
sulfamoxole

> <DEFINITION>
A sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond.

> <STAR>
3

> <SYNONYM>
Sulphamoxole; Sulfadimethyloxazole; p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole; Oxasulfa; N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide; N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide; 4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide; 4,5-Dimethyl-2-sulfanilamidooxazole; 2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol; 2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole

> <IUPAC_NAME>
4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide

> <INN>
sulfamoxolum; sulfamoxole; sulfamoxol

> <FORMULA>
C11H13N3O3S

> <MASS>
267.30400

> <MONOISOTOPIC_MASS>
267.06776

> <CHARGE>
0

> <SMILES>
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C

> <INCHI>
InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

> <INCHIKEY>
CYFLXLSBHQBMFT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
248434

> <CAS_REGISTRY_NUMBER>
729-99-7

> <CHEMIDPLUS>
729-99-7

> <DRUGBANK_ACCESSION>
DB08798

> <KEGG_DRUG_ACCESSION>
D02516

> <NIST_CHEMISTRY_WEBBOOK>
729-99-7

> <PUBMED_CITATION>
13882073; 13888264; 3237218; 3876325; 9886437

$$$$