
 CHEMBL3355944

 61 64  0  0  0  0  0  0  0  0999 V2000
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    6.0359   -1.1526   -3.6571 H   0  0  0  0  0
    4.4480   -0.9004   -2.9203 H   0  0  0  0  0
    4.6743   -0.6874   -4.6689 H   0  0  0  0  0
    5.0271   -3.3857   -3.2186 H   0  0  0  0  0
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    1.0304   -1.4737   -1.3725 H   0  0  0  0  0
    1.9889   -1.9304    0.0206 H   0  0  0  0  0
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    1.7350   -6.1955   -0.2886 H   0  0  0  0  0
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    6.8868   -3.9370   -6.1588 H   0  0  0  0  0
    7.0998   -2.4227   -5.2677 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
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  3  4  2  0  0  0
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  6  7  1  0  0  0
  6 35  1  0  0  0
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  7 36  1  0  0  0
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355944

>  <PubChem CID>
118721194

>  <Formula>
C25H31FN2OS

>  <Molecular Weight>
426.594000

>  <IUPAC Name>
3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-2-(1-methoxyethyl)-1H-indole

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=C(C2=CC=CC=C2N1)C3CCN(CC3)CCCSC4=CC=C(C=C4)F)OC

>  <Isomeric SMILES>
CC(C1=C(C2=CC=CC=C2N1)C3CCN(CC3)CCCSC4=CC=C(C=C4)F)OC

>  <InChI Std. ID>
InChI=1S/C25H31FN2OS/c1-18(29-2)25-24(22-6-3-4-7-23(22)27-25)19-12-15-28(16-13-19)14-5-17-30-21-10-8-20(26)9-11-21/h3-4,6-11,18-19,27H,5,12-17H2,1-2H3

>  <InChI Key>
KYLUBFIZIDMYKO-UHFFFAOYSA-N

