
 CHEMBL3355940

 61 64  0  0  0  0  0  0  0  0999 V2000
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    0.2277    0.5238   -2.8178 H   0  0  0  0  0
    1.4685    1.6946   -3.3100 H   0  0  0  0  0
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    3.6646    0.6311   -3.8401 H   0  0  0  0  0
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    1.6552   -6.2354   -2.0744 H   0  0  0  0  0
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    3.3016    0.5773    0.6300 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355940

>  <PubChem CID>
118721191

>  <Formula>
C25H30F2N2OS

>  <Molecular Weight>
444.585000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F)OC

>  <Isomeric SMILES>
CC(C1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F)OC

>  <InChI Std. ID>
InChI=1S/C25H30F2N2OS/c1-17(30-2)25-24(22-9-6-20(27)16-23(22)28-25)18-10-13-29(14-11-18)12-3-15-31-21-7-4-19(26)5-8-21/h4-9,16-18,28H,3,10-15H2,1-2H3

>  <InChI Key>
IREPBLFFNURPJE-UHFFFAOYSA-N

