
 CHEMBL163587

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.1877    5.3867   -3.8138 C   0  0  0  0  0
    4.4230    4.8568   -3.3511 O   0  0  0  0  0
    4.4819    3.4948   -3.2261 C   0  0  0  0  0
    3.7119    2.5859   -3.9370 C   0  0  0  0  0
    3.8907    1.2254   -3.7116 C   0  0  0  0  0
    4.8511    0.7760   -2.7940 C   0  0  0  0  0
    5.6786    1.6591   -2.0817 C   0  0  0  0  0
    5.4410    3.0277   -2.3153 C   0  0  0  0  0
    6.6343    1.2255   -1.1512 N   0  0  0  0  0
    7.0064   -0.2051   -1.0680 C   0  0  0  0  0
    8.1203   -0.5388   -2.0926 C   0  0  0  0  0
    9.3319    0.3095   -1.9496 N   0  0  0  0  0
    8.9129    1.7476   -2.0130 C   0  0  0  0  0
    7.8361    2.0774   -0.9380 C   0  0  0  0  0
   10.1390    2.6769   -1.8978 C   0  0  0  0  0
   10.8841    2.5293   -0.6571 N   0  0  0  0  0
   10.6150    3.3181    0.4410 C   0  0  0  0  0
    9.7238    4.1603    0.4578 O   0  0  0  0  0
   11.4391    3.0876    1.6570 C   0  0  0  0  0
   10.8829    3.4110    2.9035 C   0  0  0  0  0
   11.6300    3.2501    4.0725 C   0  0  0  0  0
   12.9430    2.7917    3.9936 C   0  0  0  0  0
   13.4989    2.4479    2.7599 C   0  0  0  0  0
   12.7513    2.6040    1.5887 C   0  0  0  0  0
   13.7072    2.6207    5.1851 N   0  0  0  0  0
   13.5254    1.1432    5.9986 S   0  0  0  0  0
   12.4923    0.3440    5.3802 O   0  0  0  0  0
   14.8701    0.6403    6.1836 O   0  0  0  0  0
   12.9345    1.7165    7.5747 C   0  0  0  0  0
    3.2467    6.4771   -3.7406 H   0  0  0  0  0
    2.3561    5.0525   -3.1843 H   0  0  0  0  0
    3.0144    5.1363   -4.8647 H   0  0  0  0  0
    2.9778    2.9015   -4.6688 H   0  0  0  0  0
    3.2848    0.5023   -4.2514 H   0  0  0  0  0
    4.9253   -0.2981   -2.6682 H   0  0  0  0  0
    5.9805    3.7922   -1.7660 H   0  0  0  0  0
    6.1543   -0.8831   -1.1682 H   0  0  0  0  0
    7.3961   -0.3958   -0.0587 H   0  0  0  0  0
    8.4193   -1.5854   -1.9693 H   0  0  0  0  0
    7.7359   -0.4389   -3.1149 H   0  0  0  0  0
    9.7059    0.1531   -1.0131 H   0  0  0  0  0
    8.4829    1.9224   -3.0087 H   0  0  0  0  0
    8.2273    1.8400    0.0603 H   0  0  0  0  0
    7.6208    3.1468   -0.9087 H   0  0  0  0  0
    9.8259    3.7214   -2.0105 H   0  0  0  0  0
   10.8438    2.4597   -2.7090 H   0  0  0  0  0
   11.5287    1.7529   -0.5943 H   0  0  0  0  0
    9.8647    3.7917    2.9643 H   0  0  0  0  0
   11.1857    3.5012    5.0310 H   0  0  0  0  0
   14.5136    2.0641    2.6977 H   0  0  0  0  0
   13.2186    2.3726    0.6362 H   0  0  0  0  0
   14.7079    2.7938    5.0645 H   0  0  0  0  0
   13.6690    2.4028    8.0009 H   0  0  0  0  0
   12.8184    0.8481    8.2269 H   0  0  0  0  0
   11.9706    2.2090    7.4361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 10 38  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
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 17 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL163587

>  <PubChem CID>
14998849

>  <Formula>
C20H26N4O4S

>  <Molecular Weight>
418.512000

>  <IUPAC Name>
4-(methanesulfonamido)-N-[[4-(3-methoxyphenyl)piperazin-2-yl]methyl]benzamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)N2CCNC(C2)CNC(=O)C3=CC=C(C=C3)NS(=O)(=O)C

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N2CCNC(C2)CNC(=O)C3=CC=C(C=C3)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O4S/c1-28-19-5-3-4-18(12-19)24-11-10-21-17(14-24)13-22-20(25)15-6-8-16(9-7-15)23-29(2,26)27/h3-9,12,17,21,23H,10-11,13-14H2,1-2H3,(H,22,25)

>  <InChI Key>
HTUZPHQYHWKKIZ-UHFFFAOYSA-N

