
 CHEMBL3355955

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.7520   -0.9526   -0.1230 C   0  0  0  0  0
    2.6671    0.2569   -1.0356 C   0  0  0  0  0
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   16.6124   -3.1660    2.1365 F   0  0  0  0  0
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    5.2713    0.3607   -0.5417 H   0  0  0  0  0
    6.2480    2.4125   -1.7866 H   0  0  0  0  0
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    8.5823    2.8036   -0.8916 H   0  0  0  0  0
    7.3585    3.7335   -0.1433 H   0  0  0  0  0
    7.3352    1.5324    2.9255 H   0  0  0  0  0
    6.4392    2.8217    2.2067 H   0  0  0  0  0
    6.5594   -0.0689    1.2513 H   0  0  0  0  0
    5.1918    0.7151    2.0179 H   0  0  0  0  0
    8.8891    0.3952    0.3617 H   0  0  0  0  0
    9.2048    0.7111    2.0638 H   0  0  0  0  0
   10.7170    2.6278    1.4310 H   0  0  0  0  0
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   11.4512   -0.1394    0.3240 H   0  0  0  0  0
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   15.9162   -1.2586    3.7566 H   0  0  0  0  0
   14.5083    0.6906    3.1292 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355955

>  <PubChem CID>
118721201

>  <Formula>
C32H34F2N2O2S

>  <Molecular Weight>
548.693000

>  <IUPAC Name>
4-[[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]methyl]benzoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C2=C(N1CC3=CC=C(C=C3)C(=O)O)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1CC3=CC=C(C=C3)C(=O)O)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C32H34F2N2O2S/c1-2-29-31(23-14-17-35(18-15-23)16-3-19-39-27-11-8-25(33)9-12-27)28-13-10-26(34)20-30(28)36(29)21-22-4-6-24(7-5-22)32(37)38/h4-13,20,23H,2-3,14-19,21H2,1H3,(H,37,38)

>  <InChI Key>
ZQJAWBVNTLAXOW-UHFFFAOYSA-N

