
 CHEMBL179799

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.9108    5.3442    7.2665 C   0  0  0  0  0
    2.2781    5.7217    6.6526 S   0  0  0  0  0
    1.6593    4.4802    6.2451 O   0  0  0  0  0
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    2.5837    6.6267    5.2515 N   0  0  0  0  0
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    3.9504    8.0228    3.0622 N   0  0  0  0  0
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    9.7603    6.8668    0.2529 N   0  0  0  0  0
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   14.8596   14.2795   -0.7911 O   0  0  0  0  0
   14.3922   13.5675    0.3575 C   0  0  0  0  0
   14.6841   12.0871    0.2115 C   0  0  0  0  0
   13.9376   11.5508   -0.8864 O   0  0  0  0  0
    4.4344    6.2727    7.5171 H   0  0  0  0  0
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    3.7953    4.7417    8.1688 H   0  0  0  0  0
    2.5370    5.0001    3.8877 H   0  0  0  0  0
    4.1590    5.4824    4.3817 H   0  0  0  0  0
    3.7273    6.1604    2.0290 H   0  0  0  0  0
    2.2363    6.9455    2.4880 H   0  0  0  0  0
    3.6942    9.7578    4.3040 H   0  0  0  0  0
    2.2088    8.9820    3.7923 H   0  0  0  0  0
    4.1814    7.8901    5.8855 H   0  0  0  0  0
    2.5631    8.5451    6.1689 H   0  0  0  0  0
    5.8247    8.0399    0.8867 H   0  0  0  0  0
    5.8319    6.3689    1.5334 H   0  0  0  0  0
    8.1192    6.7238    2.4567 H   0  0  0  0  0
    8.0960    8.3782    1.8600 H   0  0  0  0  0
    7.8478    7.4466   -0.5107 H   0  0  0  0  0
    7.9340    5.8327    0.1760 H   0  0  0  0  0
    9.8063    5.1821   -1.0301 H   0  0  0  0  0
   11.3370    5.9803   -0.8057 H   0  0  0  0  0
   10.5333    6.4099   -3.0766 H   0  0  0  0  0
    8.9861    6.9827   -2.4859 H   0  0  0  0  0
   10.1804    8.9536   -3.0345 H   0  0  0  0  0
   10.5742   10.0508   -0.7557 H   0  0  0  0  0
    9.0291    9.2750   -0.9811 H   0  0  0  0  0
   11.4441    8.0897    0.4898 H   0  0  0  0  0
   10.0306    8.7349    1.2410 H   0  0  0  0  0
   12.4260    7.9010   -3.2399 H   0  0  0  0  0
   12.6144    7.9009   -1.4863 H   0  0  0  0  0
   12.7337   10.2624   -1.4523 H   0  0  0  0  0
   15.0605   15.4145   -3.0647 H   0  0  0  0  0
   14.4978   14.4232   -5.2698 H   0  0  0  0  0
   13.6427   12.1097   -5.4058 H   0  0  0  0  0
   14.9067   13.9726    1.2345 H   0  0  0  0  0
   13.3176   13.7560    0.4713 H   0  0  0  0  0
   14.3801   11.5473    1.1129 H   0  0  0  0  0
   15.7509   11.8964    0.0400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL179799

>  <PubChem CID>
44390250

>  <Formula>
C23H36N4O7S2

>  <Molecular Weight>
544.682000

>  <IUPAC Name>
N-[[1-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CS(=O)(=O)N1CCN(CC1)S(=O)(=O)CCCN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)OCCO4

>  <Isomeric SMILES>
CS(=O)(=O)N1CCN(CC1)S(=O)(=O)CCCN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C23H36N4O7S2/c1-35(29,30)26-11-13-27(14-12-26)36(31,32)17-3-8-25-9-6-19(7-10-25)18-24-23(28)20-4-2-5-21-22(20)34-16-15-33-21/h2,4-5,19H,3,6-18H2,1H3,(H,24,28)

>  <InChI Key>
AXSOQIUFMOCIAK-UHFFFAOYSA-N

