
 CHEMBL1090879

 69 71  0  0  0  0  0  0  0  0999 V2000
    6.1220   -1.6975    1.8815 C   0  0  0  0  0
    4.9721   -0.9075    1.2788 C   0  0  0  0  0
    5.4553    0.4391    0.7572 C   0  0  0  0  0
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    5.8879    2.6866   -1.5819 C   0  0  0  0  0
    6.2832    4.0795   -2.1163 C   0  0  0  0  0
    6.7558    4.9461   -1.0076 N   0  0  0  0  0
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    7.8748    8.6727   -2.5623 C   0  0  0  0  0
    8.6972    7.5705   -2.7573 C   0  0  0  0  0
    8.3321    6.3306   -2.2268 C   0  0  0  0  0
    8.2661    9.8354   -3.1616 O   0  0  0  0  0
    7.3737   10.9442   -3.0242 C   0  0  0  0  0
    7.6897   12.0020   -4.0925 C   0  0  0  0  0
    6.6829   13.1639   -4.0120 C   0  0  0  0  0
    6.9587   14.0991   -2.8345 C   0  0  0  0  0
    8.3441   14.5500   -2.8697 N   0  0  0  0  0
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    9.1329   12.5313   -4.0196 C   0  0  0  0  0
    8.6047   15.8982   -2.6900 C   0  0  0  0  0
    7.7435   16.7115   -2.3695 O   0  0  0  0  0
    9.9029   16.2630   -2.9482 N   0  0  0  0  0
   10.3127   17.6605   -2.8725 C   0  0  0  0  0
   10.5114   18.0887   -1.4193 C   0  0  0  0  0
   11.6008   17.8712   -3.6648 C   0  0  0  0  0
    5.7666   -2.6621    2.2559 H   0  0  0  0  0
    6.5757   -1.1534    2.7161 H   0  0  0  0  0
    6.8993   -1.8875    1.1341 H   0  0  0  0  0
    4.1937   -0.7602    2.0362 H   0  0  0  0  0
    4.5192   -1.4868    0.4662 H   0  0  0  0  0
    6.2237    0.2930   -0.0069 H   0  0  0  0  0
    5.8612    1.0365    1.5775 H   0  0  0  0  0
    5.4688    2.1062   -2.4098 H   0  0  0  0  0
    6.7842    2.1750   -1.2139 H   0  0  0  0  0
    7.0696    3.9422   -2.8686 H   0  0  0  0  0
    5.4167    4.5376   -2.6127 H   0  0  0  0  0
    6.0818    5.7144    0.8607 H   0  0  0  0  0
    4.8012    5.5407   -0.3695 H   0  0  0  0  0
    6.2330    3.2735    1.1062 H   0  0  0  0  0
    4.5644    3.8395    1.3611 H   0  0  0  0  0
    6.0447    9.2726   -1.5558 H   0  0  0  0  0
    9.6178    7.6680   -3.3257 H   0  0  0  0  0
    8.9752    5.4690   -2.3708 H   0  0  0  0  0
    7.4699   11.3498   -2.0112 H   0  0  0  0  0
    6.3367   10.6274   -3.1895 H   0  0  0  0  0
    7.5768   11.5123   -5.0692 H   0  0  0  0  0
    5.6568   12.7829   -3.9503 H   0  0  0  0  0
    6.7482   13.7433   -4.9420 H   0  0  0  0  0
    6.2648   14.9447   -2.8795 H   0  0  0  0  0
    6.7924   13.5954   -1.8754 H   0  0  0  0  0
   10.3658   13.8743   -2.8646 H   0  0  0  0  0
    9.2370   12.9545   -1.8920 H   0  0  0  0  0
    9.3452   13.0755   -4.9496 H   0  0  0  0  0
    9.8530   11.7075   -3.9687 H   0  0  0  0  0
   10.3196   15.7216   -3.6897 H   0  0  0  0  0
    9.5217   18.2735   -3.3215 H   0  0  0  0  0
   11.2759   17.4753   -0.9290 H   0  0  0  0  0
    9.5872   17.9827   -0.8421 H   0  0  0  0  0
   10.8248   19.1362   -1.3606 H   0  0  0  0  0
   12.4185   17.2603   -3.2666 H   0  0  0  0  0
   11.9103   18.9210   -3.6386 H   0  0  0  0  0
   11.4589   17.5879   -4.7138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  7  1  0  0  0
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 32 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090879

>  <PubChem CID>
46884937

>  <Formula>
C22H37N5O4S

>  <Molecular Weight>
467.629000

>  <IUPAC Name>
N-propan-2-yl-4-[[6-(4-propylsulfonylpiperazin-1-yl)pyridin-3-yl]oxymethyl]piperidine-1-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCS(=O)(=O)N1CCN(CC1)C2=NC=C(C=C2)OCC3CCN(CC3)C(=O)NC(C)C

>  <Isomeric SMILES>
CCCS(=O)(=O)N1CCN(CC1)C2=NC=C(C=C2)OCC3CCN(CC3)C(=O)NC(C)C

>  <InChI Std. ID>
InChI=1S/C22H37N5O4S/c1-4-15-32(29,30)27-13-11-25(12-14-27)21-6-5-20(16-23-21)31-17-19-7-9-26(10-8-19)22(28)24-18(2)3/h5-6,16,18-19H,4,7-15,17H2,1-3H3,(H,24,28)

>  <InChI Key>
AKGNFCPSDUTHKQ-UHFFFAOYSA-N

