
 CHEMBL424790

 72 75  0  0  0  0  0  0  0  0999 V2000
    5.4780   -3.0378    3.1904 C   0  0  0  0  0
    6.4108   -2.3778    2.1820 C   0  0  0  0  0
    7.0782   -1.1691    2.6977 N   0  0  0  0  0
    6.1063   -0.0949    3.0162 C   0  0  0  0  0
    6.7892    1.2228    3.4398 C   0  0  0  0  0
    7.7368    1.6915    2.3886 N   0  0  0  0  0
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    8.0588   -0.6850    1.6909 C   0  0  0  0  0
    7.0520    2.4792    1.0473 S   0  0  0  0  0
    7.5965    1.8984   -0.1622 O   0  0  0  0  0
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    9.3089    6.5241    0.2136 N   0  0  0  0  0
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   11.6829    8.3536   -2.1408 C   0  0  0  0  0
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   12.6407   10.4263   -3.1454 C   0  0  0  0  0
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   13.5577   12.2846    0.6482 C   0  0  0  0  0
   13.0057   11.6578   -0.5143 O   0  0  0  0  0
    5.1274   -3.9997    2.7981 H   0  0  0  0  0
    4.5923   -2.4263    3.3873 H   0  0  0  0  0
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    6.0480    1.9964    3.6657 H   0  0  0  0  0
    7.3556    1.0692    4.3679 H   0  0  0  0  0
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    9.3497    0.4781    3.0038 H   0  0  0  0  0
    7.5633   -0.5548    0.7214 H   0  0  0  0  0
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    7.4631    4.4830    2.2257 H   0  0  0  0  0
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    7.4750    6.8833    1.1631 H   0  0  0  0  0
    7.3966    7.0366   -0.5835 H   0  0  0  0  0
    9.6159    4.9182   -1.1472 H   0  0  0  0  0
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   10.2476    6.3049   -3.0945 H   0  0  0  0  0
    8.6463    6.7385   -2.5282 H   0  0  0  0  0
    9.7474    8.8090   -2.9469 H   0  0  0  0  0
    9.9326    9.8150   -0.5998 H   0  0  0  0  0
    8.4591    8.9564   -0.9620 H   0  0  0  0  0
   10.8333    7.8975    0.6579 H   0  0  0  0  0
    9.2741    8.3496    1.2873 H   0  0  0  0  0
   12.0629    7.8974   -3.0599 H   0  0  0  0  0
   12.1524    7.8391   -1.2983 H   0  0  0  0  0
   12.0903   10.2094   -1.1794 H   0  0  0  0  0
   13.7658   15.6700   -2.5778 H   0  0  0  0  0
   13.5821   14.6343   -4.8264 H   0  0  0  0  0
   13.0749   12.2279   -5.0431 H   0  0  0  0  0
   13.3901   14.1683    1.6868 H   0  0  0  0  0
   11.9355   13.7250    0.7687 H   0  0  0  0  0
   13.2566   11.6936    1.5182 H   0  0  0  0  0
   14.6523   12.2597    0.5783 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL424790

>  <PubChem CID>
9870390

>  <Formula>
C24H38N4O5S

>  <Molecular Weight>
494.651000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1CCN(CC1)S(=O)(=O)CCCN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)OCCO4

>  <Isomeric SMILES>
CCN1CCN(CC1)S(=O)(=O)CCCN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C24H38N4O5S/c1-2-26-12-14-28(15-13-26)34(30,31)18-4-9-27-10-7-20(8-11-27)19-25-24(29)21-5-3-6-22-23(21)33-17-16-32-22/h3,5-6,20H,2,4,7-19H2,1H3,(H,25,29)

>  <InChI Key>
CLYWWILPKLKZEH-UHFFFAOYSA-N

