
 CHEMBL143952

 64 68  0  0  0  0  0  0  0  0999 V2000
    0.7340    1.3115   -0.2286 C   0  0  0  0  0
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    0.4678    7.0654   -1.7013 N   0  0  0  0  0
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    1.2057    2.2164    0.1730 H   0  0  0  0  0
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    1.2246   -2.0925    0.0530 H   0  0  0  0  0
    0.8174   -1.1819   -1.3898 H   0  0  0  0  0
    2.4950    0.0758   -0.2192 H   0  0  0  0  0
    0.6984    0.0759    2.2732 H   0  0  0  0  0
    2.2017    0.9874    2.0474 H   0  0  0  0  0
    3.3130   -1.2974    1.7109 H   0  0  0  0  0
    2.0898   -4.1581    3.8771 H   0  0  0  0  0
    0.0882   -5.4512    4.5590 H   0  0  0  0  0
   -1.9391   -4.2734    5.3682 H   0  0  0  0  0
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    0.0233   -0.4876    4.8407 H   0  0  0  0  0
   -2.8489   -0.1366    1.2594 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
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  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL143952

>  <PubChem CID>
10719448

>  <Formula>
C25H30N6O2S

>  <Molecular Weight>
478.615000

>  <IUPAC Name>
N-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]benzenesulfonamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CNS(=O)(=O)C2=CC=CC=C2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <Isomeric SMILES>
C1CN(CCC1CNS(=O)(=O)C2=CC=CC=C2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <InChI Std. ID>
InChI=1S/C25H30N6O2S/c32-34(33,23-6-2-1-3-7-23)29-16-20-10-13-30(14-11-20)12-4-5-21-17-26-25-9-8-22(15-24(21)25)31-18-27-28-19-31/h1-3,6-9,15,17-20,26,29H,4-5,10-14,16H2

>  <InChI Key>
APHNHZGDIUOAHB-UHFFFAOYSA-N

