
 CHEMBL3667579

 52 54  0  0  0  0  0  0  0  0999 V2000
   12.5258   -6.0626    5.2164 C   0  0  0  0  0
   11.1476   -6.0790    5.8575 C   0  0  0  0  0
   10.7021   -4.7531    6.1639 O   0  0  0  0  0
    9.8028   -4.1981    5.2936 C   0  0  0  0  0
    8.8835   -3.3091    5.8458 C   0  0  0  0  0
    7.9201   -2.7051    5.0364 C   0  0  0  0  0
    7.8870   -2.9749    3.6650 C   0  0  0  0  0
    8.8356   -3.8273    3.0927 C   0  0  0  0  0
    9.7859   -4.4353    3.9184 C   0  0  0  0  0
    8.7706   -4.0620    1.7036 N   0  0  0  0  0
    9.7298   -4.6871    0.9243 C   0  0  0  0  0
   10.8599   -4.9980    1.2974 O   0  0  0  0  0
    9.2998   -4.9123   -0.5305 C   0  0  0  0  0
    9.8209   -6.2541   -1.0445 C   0  0  0  0  0
    8.7799   -7.2203   -0.5198 C   0  0  0  0  0
    7.4758   -6.4784   -0.7719 C   0  0  0  0  0
    7.8006   -5.0120   -0.6689 N   0  0  0  0  0
    7.1144   -4.0802   -1.9382 S   0  0  0  0  0
    8.0645   -4.0215   -3.0256 O   0  0  0  0  0
    5.7613   -4.5667   -2.1368 O   0  0  0  0  0
    6.9822   -2.4544   -1.2238 C   0  0  0  0  0
    8.1220   -1.7032   -0.9346 C   0  0  0  0  0
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    6.7018    1.2898    0.5591 O   0  0  0  0  0
    5.6173    1.4943    1.4607 C   0  0  0  0  0
   12.8781   -7.0829    5.0391 H   0  0  0  0  0
   13.2444   -5.5474    5.8610 H   0  0  0  0  0
   12.5246   -5.5302    4.2611 H   0  0  0  0  0
   11.2190   -6.6102    6.8135 H   0  0  0  0  0
   10.4227   -6.6391    5.2538 H   0  0  0  0  0
    8.9090   -3.0991    6.9121 H   0  0  0  0  0
    7.1978   -2.0222    5.4765 H   0  0  0  0  0
    7.1325   -2.4878    3.0530 H   0  0  0  0  0
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    9.8227   -6.2632   -2.1411 H   0  0  0  0  0
    8.8119   -8.1895   -1.0253 H   0  0  0  0  0
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    7.1019   -6.7377   -1.7681 H   0  0  0  0  0
    6.7156   -6.7416   -0.0307 H   0  0  0  0  0
    9.1182   -2.0606   -1.1719 H   0  0  0  0  0
    8.8711    0.1292   -0.0793 H   0  0  0  0  0
    4.5853   -0.2480   -0.2682 H   0  0  0  0  0
    4.8131   -2.4674   -1.2698 H   0  0  0  0  0
    5.8400    2.3850    2.0552 H   0  0  0  0  0
    5.5077    0.6501    2.1510 H   0  0  0  0  0
    4.6850    1.6790    0.9179 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  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 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
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 15 16  1  0  0  0
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 18 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3667579

>  <PubChem CID>
91970928

>  <Formula>
C20H24N2O5S

>  <Molecular Weight>
404.481000

>  <IUPAC Name>
(2S)-N-(3-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)NC(=O)C2CCCN2S(=O)(=O)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)NC(=O)[C@@H]2CCCN2S(=O)(=O)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C20H24N2O5S/c1-3-27-17-7-4-6-15(14-17)21-20(23)19-8-5-13-22(19)28(24,25)18-11-9-16(26-2)10-12-18/h4,6-7,9-12,14,19H,3,5,8,13H2,1-2H3,(H,21,23)/t19-/m0/s1

>  <InChI Key>
ACRLBTUVEJSFLC-IBGZPJMESA-N

