
 CHEMBL3355935

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.3887    4.9332   -0.6116 C   0  0  0  0  0
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   16.1784   -3.8893   -1.0355 O   0  0  0  0  0
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    3.4777    5.2494   -1.1324 H   0  0  0  0  0
    5.0433    4.4515   -1.3456 H   0  0  0  0  0
    3.4305    4.5199    1.2655 H   0  0  0  0  0
    4.9824    3.7312    1.0748 H   0  0  0  0  0
    1.3923    3.5015    0.2819 H   0  0  0  0  0
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    0.9478   -1.9033   -2.0819 H   0  0  0  0  0
    3.2371   -1.1322   -1.7069 H   0  0  0  0  0
    5.8129    1.9599    0.1393 H   0  0  0  0  0
    5.0245   -0.2488    1.2260 H   0  0  0  0  0
    6.6955    0.0449    0.7906 H   0  0  0  0  0
    6.2265   -2.1719    0.1533 H   0  0  0  0  0
    4.7340   -1.7873   -0.5861 H   0  0  0  0  0
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   16.5786   -4.0260   -1.9092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
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  2 34  1  0  0  0
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  4 13  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355935

>  <PubChem CID>
118721186

>  <Formula>
C24H29FN2OS

>  <Molecular Weight>
412.567000

>  <IUPAC Name>
4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]phenol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)O

>  <Isomeric SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C24H29FN2OS/c1-2-22-24(21-9-4-18(25)16-23(21)26-22)17-10-13-27(14-11-17)12-3-15-29-20-7-5-19(28)6-8-20/h4-9,16-17,26,28H,2-3,10-15H2,1H3

>  <InChI Key>
QULTXLKAKCQMRD-UHFFFAOYSA-N

