
 CHEMBL524440

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.9500    0.3919    0.7536 C   0  0  0  0  0
    4.1841    0.2101   -0.1136 C   0  0  0  0  0
    4.1401    1.0075   -1.3432 N   0  0  0  0  0
    3.4786    0.4137   -2.5076 C   0  0  0  0  0
    2.0246    0.8371   -2.6482 C   0  0  0  0  0
    4.6273    2.3088   -1.4733 C   0  0  0  0  0
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    5.3334    2.9747   -0.2952 C   0  0  0  0  0
    6.8000    2.9535   -0.5065 N   0  0  0  0  0
    7.5012    1.7258   -0.3265 C   0  0  0  0  0
    7.6454    0.8787   -1.4267 C   0  0  0  0  0
    8.2763   -0.3562   -1.2822 C   0  0  0  0  0
    8.7504   -0.7634   -0.0303 C   0  0  0  0  0
    8.5955    0.0903    1.0710 C   0  0  0  0  0
    7.9632    1.3279    0.9268 C   0  0  0  0  0
    9.4630   -2.0743    0.1258 C   0  0  0  0  0
    7.6512    4.3944   -0.2624 S   0  0  0  0  0
    7.0273    5.0889    0.8494 O   0  0  0  0  0
    9.0788    4.1500   -0.2863 O   0  0  0  0  0
    7.2827    5.2917   -1.7523 C   0  0  0  0  0
    6.7830    6.5915   -1.6951 C   0  0  0  0  0
    6.4977    7.2625   -2.8867 C   0  0  0  0  0
    6.6882    6.6368   -4.1244 C   0  0  0  0  0
    7.2080    5.3420   -4.1695 C   0  0  0  0  0
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    6.3544    7.3933   -5.2147 O   0  0  0  0  0
    6.1357    6.6783   -6.4262 C   0  0  0  0  0
    3.0810   -0.1262    1.7089 H   0  0  0  0  0
    2.0629   -0.0277    0.2716 H   0  0  0  0  0
    2.7560    1.4492    0.9583 H   0  0  0  0  0
    4.3074   -0.8452   -0.3816 H   0  0  0  0  0
    5.0672    0.4754    0.4694 H   0  0  0  0  0
    3.5540   -0.6776   -2.4500 H   0  0  0  0  0
    4.0225    0.7163   -3.4104 H   0  0  0  0  0
    1.4203    0.4754   -1.8126 H   0  0  0  0  0
    1.6005    0.4249   -3.5692 H   0  0  0  0  0
    1.9255    1.9264   -2.6848 H   0  0  0  0  0
    5.0672    2.5406    0.6700 H   0  0  0  0  0
    4.9528    4.0030   -0.2672 H   0  0  0  0  0
    7.2734    1.1794   -2.4028 H   0  0  0  0  0
    8.3974   -0.9944   -2.1545 H   0  0  0  0  0
    8.9747   -0.2024    2.0478 H   0  0  0  0  0
    7.8509    1.9773    1.7909 H   0  0  0  0  0
    9.0984   -2.6045    1.0114 H   0  0  0  0  0
   10.5399   -1.9058    0.2238 H   0  0  0  0  0
    9.2929   -2.7247   -0.7388 H   0  0  0  0  0
    6.6196    7.0887   -0.7421 H   0  0  0  0  0
    6.1118    8.2790   -2.8551 H   0  0  0  0  0
    7.3947    4.8319   -5.1085 H   0  0  0  0  0
    7.9194    3.6632   -3.0276 H   0  0  0  0  0
    5.7274    7.3803   -7.1595 H   0  0  0  0  0
    5.4023    5.8761   -6.2882 H   0  0  0  0  0
    7.0759    6.2880   -6.8288 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
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 12 13  2  0  0  0
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 13 16  1  0  0  0
 14 15  2  0  0  0
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 17 20  1  0  0  0
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 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL524440

>  <PubChem CID>
15993497

>  <Formula>
C20H26N2O4S

>  <Molecular Weight>
390.498000

>  <IUPAC Name>
N,N-diethyl-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)C(=O)CN(C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=C(C=C2)OC

>  <Isomeric SMILES>
CCN(CC)C(=O)CN(C1=CC=C(C=C1)C)S(=O)(=O)C2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C20H26N2O4S/c1-5-21(6-2)20(23)15-22(17-9-7-16(3)8-10-17)27(24,25)19-13-11-18(26-4)12-14-19/h7-14H,5-6,15H2,1-4H3

>  <InChI Key>
AIXCMUNOUXBXJD-UHFFFAOYSA-N

