Marvin  11260812152D          

 11 10  0  0  0  0            999 V2000
   -3.8009    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
M  END
> <ID>
CHEBI:51041

> <NAME>
acamprosate

> <DEFINITION>
An  organosulfonic acid that is propane-1-sulfonic acid substituted by an acetylamino group at position 3.

> <STAR>
3

> <SYNONYM>
N-Acetylhomotaurine; 3-Acetamido-1-propanesulfonic acid

> <IUPAC_NAME>
3-acetamidopropane-1-sulfonic acid

> <INN>
acamprosatum; acamprosato; acamprosate

> <FORMULA>
C5H11NO4S

> <MASS>
181.21118

> <MONOISOTOPIC_MASS>
181.04088

> <CHARGE>
0

> <SMILES>
CC(=O)NCCCS(O)(=O)=O

> <INCHI>
InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

> <INCHIKEY>
AFCGFAGUEYAMAO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
77337-76-9

> <REAXYS_REGISTRY_NUMBER>
9618349

> <CHEMIDPLUS>
77337-76-9

> <DRUGBANK_ACCESSION>
DB00659

> <KEGG_DRUG_ACCESSION>
D07058

> <WIKIPEDIA_ACCESSION>
Acamprosate

$$$$