Marvin  02081015302D          

 12 13  0  0  0  0            999 V2000
   15.1589   -9.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553  -10.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9380  -11.0490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4227  -10.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9439   -9.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278  -10.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4435  -11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4455   -9.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288   -9.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1535   -8.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6105  -11.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5840  -11.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  1  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
> <ID>
CHEBI:32111

> <NAME>
saccharin

> <DEFINITION>
A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:49717

> <SYNONYM>
Saccharine; Saccharin; Saccharimide; o-Sulfobenzoic acid imide; o-Sulfobenzimide; o-Benzosulfimide; o-Benzoic sulfimide; Benzoylsulfonic Imide; Benzosulphimide; Benzosulfimide; Benzoic sulphimide; Benzoic sulfimide; Benzoic acid sulfimide; Benzo-2-sulphimide; Anhydro-o-sulfaminebenzoic acid; 3-Hydroxybenzisothiazole-S,S-dioxide; 2,3-Dihydro-3-oxobenzisosulphonazole; 2,3-Dihydro-3-oxobenzisosulfonazole; 1,2-Dihydro-2-ketobenzisosulphonazole; 1,2-Dihydro-2-ketobenzisosulfonazole; 1,2-Benzisothiazolin-3-one 1,1-dioxide; 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide; 1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one; 1,1-Dioxo-1,2-benzisothiazol-3(2H)-one

> <IUPAC_NAME>
1,2-benzisothiazol-3(2H)-one 1,1-dioxide

> <FORMULA>
C7H5NO3S

> <MASS>
183.18500

> <MONOISOTOPIC_MASS>
182.99901

> <CHARGE>
0

> <SMILES>
O=C1NS(=O)(=O)c2ccccc12

> <INCHI>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <INCHIKEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6888

> <CAS_REGISTRY_NUMBER>
81-07-2

> <GMELIN_REGISTRY_NUMBER>
4203

> <REAXYS_REGISTRY_NUMBER>
6888

> <CHEMIDPLUS>
81-07-2

> <KEGG_DRUG_ACCESSION>
D01085

> <METACYC_ACCESSION>
CPD-5581

> <NIST_CHEMISTRY_WEBBOOK>
81-07-2

> <PDBECHEM_ACCESSION>
LSA

> <WIKIPEDIA_ACCESSION>
Saccharin

> <PUBMED_CITATION>
24456165; 24549104; 24739358; 24780866

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