
 CHEMBL205550

 64 66  0  0  0  0  0  0  0  0999 V2000
    6.0621  -11.8258   -1.8328 C   0  0  0  0  0
    6.3110  -10.7058   -0.8648 C   0  0  0  0  0
    7.0933  -10.9071    0.2808 C   0  0  0  0  0
    7.3065   -9.8647    1.1853 C   0  0  0  0  0
    6.7306   -8.6162    0.9429 C   0  0  0  0  0
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    6.9615   -7.2923    2.0976 S   0  0  0  0  0
    5.6550   -6.7583    2.4106 O   0  0  0  0  0
    7.8832   -7.7143    3.1289 O   0  0  0  0  0
    7.7313   -6.1230    1.1628 N   0  0  0  0  0
    9.1906   -6.1816    1.0450 C   0  0  0  0  0
    9.6204   -5.3100   -0.1330 C   0  0  0  0  0
   11.1404   -5.3208   -0.3126 C   0  0  0  0  0
   11.5581   -4.4451   -1.5017 C   0  0  0  0  0
   13.0185   -4.3951   -1.6642 N   0  0  0  0  0
   13.5807   -5.6335   -2.2592 C   0  0  0  0  0
   13.2688   -5.8668   -3.7602 C   0  0  0  0  0
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   13.0497   -3.4172   -4.0232 C   0  0  0  0  0
   13.4247   -3.2602   -2.5310 C   0  0  0  0  0
   13.4930   -4.8921   -5.9506 C   0  0  0  0  0
   12.5213   -4.2834   -6.7564 C   0  0  0  0  0
   12.4482   -4.5518   -8.1267 C   0  0  0  0  0
   13.3489   -5.4262   -8.7270 C   0  0  0  0  0
   14.3306   -6.0316   -7.9499 C   0  0  0  0  0
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   11.3787   -3.9894   -8.8879 N   0  0  0  0  0
    9.9785   -4.9337   -9.0427 S   0  0  0  0  0
    9.3141   -4.4404  -10.2323 O   0  0  0  0  0
   10.3002   -6.3338   -8.8949 O   0  0  0  0  0
    9.0272   -4.4013   -7.6359 C   0  0  0  0  0
    6.6400  -12.7184   -1.5715 H   0  0  0  0  0
    6.3547  -11.5242   -2.8438 H   0  0  0  0  0
    5.0013  -12.0962   -1.8302 H   0  0  0  0  0
    7.5360  -11.8811    0.4803 H   0  0  0  0  0
    7.9076  -10.0390    2.0749 H   0  0  0  0  0
    5.4798   -7.4340   -0.3671 H   0  0  0  0  0
    5.1147   -9.2808   -1.9702 H   0  0  0  0  0
    7.2950   -5.2091    1.2805 H   0  0  0  0  0
    9.5204   -7.2126    0.8806 H   0  0  0  0  0
    9.6411   -5.8060    1.9701 H   0  0  0  0  0
    9.2726   -4.2807    0.0223 H   0  0  0  0  0
    9.1375   -5.6696   -1.0505 H   0  0  0  0  0
   11.4716   -6.3548   -0.4564 H   0  0  0  0  0
   11.6189   -4.9501    0.6027 H   0  0  0  0  0
   11.1872   -3.4316   -1.2988 H   0  0  0  0  0
   11.0525   -4.7839   -2.4130 H   0  0  0  0  0
   13.2747   -6.5144   -1.6851 H   0  0  0  0  0
   14.6721   -5.5836   -2.1437 H   0  0  0  0  0
   13.8484   -6.7386   -4.0866 H   0  0  0  0  0
   12.2070   -6.1131   -3.8876 H   0  0  0  0  0
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   11.9579   -3.3985   -4.1231 H   0  0  0  0  0
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   11.7970   -3.6005   -6.3286 H   0  0  0  0  0
   13.2795   -5.6606   -9.7851 H   0  0  0  0  0
   15.0399   -6.7181   -8.4043 H   0  0  0  0  0
   15.1801   -6.2415   -5.9922 H   0  0  0  0  0
   11.6459   -3.6521   -9.8150 H   0  0  0  0  0
    9.5454   -4.6888   -6.7198 H   0  0  0  0  0
    8.0585   -4.9044   -7.6787 H   0  0  0  0  0
    8.8862   -3.3206   -7.6886 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
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 20 53  1  0  0  0
 20 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
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 28 29  1  0  0  0
 28 61  1  0  0  0
 29 32  1  0  0  0
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 29 30  2  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205550

>  <PubChem CID>
10435294

>  <Formula>
C22H32N4O4S2

>  <Molecular Weight>
480.642000

>  <IUPAC Name>
N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCCN2CCN(CC2)C3=CC(=CC=C3)NS(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCCCCN2CCN(CC2)C3=CC(=CC=C3)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H32N4O4S2/c1-19-8-10-22(11-9-19)32(29,30)23-12-3-4-13-25-14-16-26(17-15-25)21-7-5-6-20(18-21)24-31(2,27)28/h5-11,18,23-24H,3-4,12-17H2,1-2H3

>  <InChI Key>
FZFGXPJTXCSIRW-UHFFFAOYSA-N

