
 Acamprosate

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.6837    1.5761    0.6403 C   0  0  0  0  0
    2.1609    1.5228    0.9169 C   0  0  0  0  0
    2.6150    1.1821    2.0032 O   0  0  0  0  0
    2.9391    1.8831   -0.1610 N   0  0  0  0  0
    4.3832    1.7759   -0.1318 C   0  0  0  0  0
    5.0548    2.8013    0.7833 C   0  0  0  0  0
    4.6471    4.2488    0.5297 C   0  0  0  0  0
    5.1654    4.8325   -1.0731 S   0  0  0  0  0
    6.6056    4.8081   -1.1667 O   0  0  0  0  0
    4.3100    4.2821   -2.1013 O   0  0  0  0  0
    4.7035    6.3720   -0.9107 O   0  0  0  0  0
    0.4309    2.4805    0.0798 H   0  0  0  0  0
    0.1367    1.5942    1.5874 H   0  0  0  0  0
    0.3884    0.6917    0.0700 H   0  0  0  0  0
    2.4936    2.0078   -1.0634 H   0  0  0  0  0
    4.7401    1.8739   -1.1615 H   0  0  0  0  0
    4.6408    0.7646    0.2036 H   0  0  0  0  0
    6.1417    2.6965    0.6816 H   0  0  0  0  0
    4.8189    2.5626    1.8275 H   0  0  0  0  0
    5.1303    4.8953    1.2702 H   0  0  0  0  0
    3.5669    4.3876    0.6015 H   0  0  0  0  0
    4.1089    6.5923   -1.6607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 22  1  0  0  0
M  END

>  <Chemical Name>
Acamprosate

>  <PubChem CID>
71158

>  <Formula>
C5H11NO4S

>  <Molecular Weight>
181.206000

>  <IUPAC Name>
3-acetamidopropane-1-sulfonic acid

>  <XlogP>
-1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

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

>  <InChI Key>
AFCGFAGUEYAMAO-UHFFFAOYSA-N

