
 MLS001223988

 57 59  0  0  0  0  0  0  0  0999 V2000
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    9.2725    4.9791    1.9594 C   0  0  0  0  0
    8.4338    4.2879    1.0825 C   0  0  0  0  0
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   10.3628    3.5625   -0.1961 C   0  0  0  0  0
   11.1949    4.2492    0.6923 C   0  0  0  0  0
    7.9001    2.6712   -1.0747 S   0  0  0  0  0
    6.5772    3.2459   -0.9410 O   0  0  0  0  0
    8.5485    2.5867   -2.3659 O   0  0  0  0  0
    7.8600    1.1055   -0.3861 N   0  0  0  0  0
    7.2546    0.9978    0.9659 C   0  0  0  0  0
    6.9402   -0.4669    1.2692 C   0  0  0  0  0
    8.1680   -1.3629    1.1042 C   0  0  0  0  0
    8.8131   -1.1593   -0.2713 C   0  0  0  0  0
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   11.1906   -1.3952   -0.1869 O   0  0  0  0  0
    9.9122   -3.2878   -0.6574 N   0  0  0  0  0
   10.9117   -4.2732   -0.8249 C   0  0  0  0  0
   10.5000   -5.5598   -1.1961 C   0  0  0  0  0
   11.4345   -6.5893   -1.3920 C   0  0  0  0  0
   12.7954   -6.3219   -1.2072 C   0  0  0  0  0
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   11.9472    8.1244    4.7124 H   0  0  0  0  0
   13.1162    7.4625    3.5414 H   0  0  0  0  0
   12.5728    6.4701    4.8906 H   0  0  0  0  0
   10.7581    7.4744    2.6379 H   0  0  0  0  0
   10.2911    6.4128    4.0081 H   0  0  0  0  0
    8.8147    5.5023    2.7915 H   0  0  0  0  0
    7.3579    4.3084    1.2424 H   0  0  0  0  0
   10.7972    3.0253   -1.0364 H   0  0  0  0  0
   12.2725    4.2353    0.5418 H   0  0  0  0  0
    6.3235    1.5710    1.0164 H   0  0  0  0  0
    7.9447    1.3914    1.7208 H   0  0  0  0  0
    6.5551   -0.5553    2.2915 H   0  0  0  0  0
    6.1487   -0.8164    0.5952 H   0  0  0  0  0
    8.8948   -1.1340    1.8952 H   0  0  0  0  0
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    9.4452   -5.7760   -1.3490 H   0  0  0  0  0
   13.5308   -7.1084   -1.3651 H   0  0  0  0  0
   12.6399   -3.0485   -0.3639 H   0  0  0  0  0
   14.8315   -3.9462    0.0855 H   0  0  0  0  0
   15.1152   -4.4367   -1.6017 H   0  0  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
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  7 10  1  0  0  0
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M  END

>  <Chemical Name>
MLS001223988

>  <PubChem CID>
3228462

>  <Formula>
C22H28N2O4S

>  <Molecular Weight>
416.536000

>  <IUPAC Name>
N-(3,5-dimethylphenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)NC3=CC(=CC(=C3)C)C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2)C(=O)NC3=CC(=CC(=C3)C)C

>  <InChI Std. ID>
InChI=1S/C22H28N2O4S/c1-4-28-20-7-9-21(10-8-20)29(26,27)24-11-5-6-18(15-24)22(25)23-19-13-16(2)12-17(3)14-19/h7-10,12-14,18H,4-6,11,15H2,1-3H3,(H,23,25)

>  <InChI Key>
AFLCBYWOVUOJFP-UHFFFAOYSA-N

