-ISIS-  08251613552D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.8542   -1.0625    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0042   -0.5417    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7250   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -2.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4750    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167   -1.1083    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5 11  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13  3  2  0  0  0  0
 14  5  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18  6  1  0  0  0  0
 19  5  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 11 16  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <ID> (STL101708)
STL101708

>  <Rotatable_Bonds> (STL101708)
5

>  <logP> (STL101708)
4.526

>  <PSA> (STL101708)
81.29

>  <H_Donors> (STL101708)
0

>  <H_Acceptors> (STL101708)
5

>  <Number_of_rings> (STL101708)
2

>  <NAME> (STL101708)
ethyl 1-[(3-iodo-4-methoxyphenyl)sulfonyl]piperidine-4-carboxylate

>  <Mol_Weight> (STL101708)
453.30

>  <Mol_Formula> (STL101708)
C15H20INO5S

>  <Smiles> (STL101708)
CCOC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(c(c1)I)OC

$$$$