Marvin  05161111172D          

 21 22  0  0  0  0            999 V2000
    5.0557   -9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758  -10.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789  -10.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   -9.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433  -11.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433  -11.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433  -13.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577  -13.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288  -12.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288  -13.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107  -10.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1075  -10.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -9.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -9.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -8.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -8.4138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793   -8.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -7.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6 13  1  0  0  0  0
  6  2  1  0  0  0  0
 13  1  1  0  0  0  0
  1  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <ID>
CHEBI:62088

> <NAME>
metamizole

> <DEFINITION>
A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis.

> <STAR>
3

> <SYNONYM>
N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-N-methylaminomethanesulfonic acid; metamizolum; metamizol; [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulfonic acid; (antipyrinylmethylamino)methanesulfonic acid

> <IUPAC_NAME>
[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonic acid

> <FORMULA>
C13H17N3O4S

> <MASS>
311.35700

> <MONOISOTOPIC_MASS>
311.09398

> <CHARGE>
0

> <SMILES>
CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O

> <INCHI>
InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)

> <INCHIKEY>
LVWZTYCIRDMTEY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
50567-35-6

> <REAXYS_REGISTRY_NUMBER>
327442

> <CHEMIDPLUS>
50567-35-6

> <DRUGBANK_ACCESSION>
DB04817

> <KEGG_DRUG_ACCESSION>
D08188

> <LINCS_ACCESSION>
LSM-5839

> <WIKIPEDIA_ACCESSION>
Metamizole

> <PUBMED_CITATION>
11048407; 24724493; 29772595; 31435718; 32238269; 32588405; 33247375; 33675325; 33823317; 34038591; 34181748; 34273099; 34648192; 34726072; 35043434; 35138735; 35156383; 35275472; 35290991; 35416155; 35416465; 35433049; 35584441; 35670337; 35774740; 35774878; 35912424; 35933233

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