
 saclofen

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.5827    0.1314   -1.0830 C   0  0  0  0  0
    0.8071    0.2729   -1.1038 C   0  0  0  0  0
    1.5205    0.2746    0.0909 C   0  0  0  0  0
    0.8562    0.1308    1.3045 C   0  0  0  0  0
   -0.5337   -0.0139    1.3254 C   0  0  0  0  0
   -1.2744   -0.0143    0.1323 C   0  0  0  0  0
   -2.7957   -0.1177    0.1124 C   0  0  0  0  0
   -3.3643   -1.0942    1.1702 C   0  0  0  0  0
   -4.8187   -1.2303    1.0836 N   0  0  0  0  0
   -3.4640    1.2648    0.0727 C   0  0  0  0  0
   -3.2588    2.2339    1.5544 S   0  0  0  0  0
   -3.8435    1.5562    2.6879 O   0  0  0  0  0
   -1.9455    2.8343    1.5994 O   0  0  0  0  0
   -4.2499    3.4457    1.1561 O   0  0  0  0  0
    3.2301    0.4639    0.0678 Cl  0  0  0  0  0
   -1.1229    0.1396   -2.0283 H   0  0  0  0  0
    1.3238    0.3877   -2.0526 H   0  0  0  0  0
    1.4083    0.1445    2.2403 H   0  0  0  0  0
   -1.0183   -0.0961    2.2957 H   0  0  0  0  0
   -3.0461   -0.5855   -0.8532 H   0  0  0  0  0
   -3.0989   -0.8138    2.1929 H   0  0  0  0  0
   -2.9202   -2.0838    1.0026 H   0  0  0  0  0
   -5.2528   -0.4652    1.6085 H   0  0  0  0  0
   -5.0984   -2.0697    1.5958 H   0  0  0  0  0
   -4.5434    1.1608   -0.0827 H   0  0  0  0  0
   -3.0672    1.8670   -0.7524 H   0  0  0  0  0
   -3.7310    4.2790    1.1908 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
saclofen

>  <PubChem CID>
122150

>  <Formula>
C9H12ClNO3S

>  <Molecular Weight>
249.709000

>  <IUPAC Name>
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)

>  <InChI Key>
JYLNVJYYQQXNEK-UHFFFAOYSA-N

