Marvin  10281014422D          

 18 19  0  0  0  0            999 V2000
   14.7419  -10.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4431   -9.7697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7419  -11.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9993   -9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1856  -10.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8656   -9.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0207   -9.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0406  -11.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981  -10.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8870   -9.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981  -11.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5968  -11.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5606  -10.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2218   -9.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1318   -8.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4270   -8.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6412   -8.3246    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
 11 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <ID>
CHEBI:102484

> <NAME>
sulfisoxazole

> <DEFINITION>
A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9343

> <SYNONYM>
Sulphofurazole; Sulphisoxazol; Sulphaisoxazole; Sulphafurazole; Sulphafurazol; Sulphadimethylisoxazole; Sulfofurazole; Sulfisoxazol; Sulfisoxasole; Sulfisonazole; Sulfasoxazole; Sulfaisoxazole; Sulfafurazol; Sulfadimethylisoxazole; N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide; N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide; N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide; 5-Sulphanilamido-3,4-dimethyl-isoxazole; 5-Sulfanilamido-3,4-dimethylisoxazole; 5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole; 5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole; 5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole; 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide; 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide; 3,4-Dimethylisoxazole-5-sulphanilamide; 3,4-Dimethylisoxazole-5-sulfanilamide; 3,4-Dimethyl-5-sulphonamidoisoxazole; 3,4-Dimethyl-5-sulphanilamidoisoxazole; 3,4-Dimethyl-5-sulfonamidoisoxazole; 3,4-Dimethyl-5-sulfanilamidoisoxazole

> <IUPAC_NAME>
4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

> <INN>
sulfafurazolum; sulfafurazole

> <FORMULA>
C11H13N3O3S

> <MASS>
267.30400

> <MONOISOTOPIC_MASS>
267.06776

> <CHARGE>
0

> <SMILES>
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C

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

> <INCHIKEY>
NHUHCSRWZMLRLA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
263871

> <CAS_REGISTRY_NUMBER>
127-69-5

> <GMELIN_REGISTRY_NUMBER>
864477

> <CHEMIDPLUS>
127-69-5

> <DRUGBANK_ACCESSION>
DB00263

> <KEGG_COMPOUND_ACCESSION>
C07318

> <KEGG_DRUG_ACCESSION>
D00450

> <LINCS_ACCESSION>
LSM-3120

> <NIST_CHEMISTRY_WEBBOOK>
127-69-5

> <WIKIPEDIA_ACCESSION>
Sulfisoxazole

> <PUBMED_CITATION>
1861917; 4960234; 7356572

$$$$