
 CHEMBL335082

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.7054    1.7165   -0.0727 C   0  0  0  0  0
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    4.9178    0.6125    3.4411 C   0  0  0  0  0
    5.7589    2.0422    3.8105 S   0  0  0  0  0
    5.9239    2.4592    2.1520 C   0  0  0  0  0
    6.5662    3.6025    1.6340 C   0  0  0  0  0
    6.6120    3.7893    0.2522 C   0  0  0  0  0
    6.0288    2.8640   -0.5991 C   0  0  0  0  0
    5.3894    1.7335   -0.0803 C   0  0  0  0  0
    5.3275    1.5054    1.3197 C   0  0  0  0  0
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    0.9114    2.0728   -1.0907 H   0  0  0  0  0
    0.9970    2.5396    0.5919 H   0  0  0  0  0
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   -1.0806    1.2276    1.0923 H   0  0  0  0  0
   -0.6612   -1.2978    0.4366 H   0  0  0  0  0
   -0.6662   -1.6683   -1.3002 H   0  0  0  0  0
    1.6613   -1.4939   -0.5062 H   0  0  0  0  0
    1.2885   -0.3083   -1.7206 H   0  0  0  0  0
    0.6310   -0.0347    1.9943 H   0  0  0  0  0
    1.9555    1.1026    2.1507 H   0  0  0  0  0
    2.1781   -1.8897    1.5947 H   0  0  0  0  0
    2.5673   -1.0590    3.0639 H   0  0  0  0  0
    4.0142   -0.6892    0.3883 H   0  0  0  0  0
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    7.0220    4.3286    2.3009 H   0  0  0  0  0
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    4.8972   -1.9972    2.7219 H   0  0  0  0  0
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  1  6  1  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
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  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL335082

>  <PubChem CID>
10319395

>  <Formula>
C23H26N2O3S

>  <Molecular Weight>
410.532000

>  <IUPAC Name>
1-(1-benzothiophen-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-ol

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CSC3=CC=CC=C32)O)C4=C5C(=CC=C4)OCCO5

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CSC3=CC=CC=C32)O)C4=C5C(=CC=C4)OCCO5

>  <InChI Std. ID>
InChI=1S/C23H26N2O3S/c26-20(18-16-29-22-7-2-1-4-17(18)22)8-9-24-10-12-25(13-11-24)19-5-3-6-21-23(19)28-15-14-27-21/h1-7,16,20,26H,8-15H2

>  <InChI Key>
KPJPDPHSTNUEQY-UHFFFAOYSA-N

