Marvin  01270910592D          

 11 10  0  0  0  0            999 V2000
    1.3315    0.0938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    0.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460   -0.3187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3315    0.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -0.7312    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  2  0  0  0  0
  6  8  1  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  CHG  1   9  -1
M  END
> <ID>
CHEBI:51128

> <NAME>
acamprosate(1-)

> <STAR>
3

> <IUPAC_NAME>
3-acetamidopropane-1-sulfonate

> <FORMULA>
C5H10NO4S

> <MASS>
180.20324

> <MONOISOTOPIC_MASS>
180.03360

> <CHARGE>
-1

> <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)/p-1

> <INCHIKEY>
AFCGFAGUEYAMAO-UHFFFAOYSA-M

$$$$