
 CHEMBL361939

 55 58  0  0  0  0  0  0  0  0999 V2000
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    3.4897    0.7888    0.8824 C   0  0  0  0  0
    2.8778    2.4750    0.5051 S   0  0  0  0  0
    3.1991    3.2898    2.1102 C   0  0  0  0  0
    2.2913    2.7656    3.2239 C   0  0  0  0  0
    2.4698    3.4940    4.5177 C   0  0  0  0  0
    2.1570    4.8135    4.7739 C   0  0  0  0  0
    2.4156    5.1348    6.0640 O   0  0  0  0  0
    2.8911    4.0147    6.6798 C   0  0  0  0  0
    2.9649    2.9721    5.7555 C   0  0  0  0  0
    3.4607    1.7256    6.1869 C   0  0  0  0  0
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    3.7859    2.6449    8.4136 C   0  0  0  0  0
    3.2720    3.8877    8.0222 C   0  0  0  0  0
    3.2911    4.8773    8.9865 O   0  0  0  0  0
    2.1784    5.7619    8.9952 C   0  0  0  0  0
    0.8580    5.1650    9.4642 C   0  0  0  0  0
    0.6192    4.0080    9.7742 O   0  0  0  0  0
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    3.5474   -2.5907    0.5920 C   0  0  0  0  0
    4.2867   -3.7144    0.9676 C   0  0  0  0  0
    5.6705   -3.7224    0.8192 C   0  0  0  0  0
    6.3170   -2.6090    0.2891 C   0  0  0  0  0
    5.5787   -1.4875   -0.0953 C   0  0  0  0  0
   -1.4829   -1.3270   -2.3829 H   0  0  0  0  0
    0.5266   -1.3120   -3.8369 H   0  0  0  0  0
    2.7406   -0.7843   -2.8930 H   0  0  0  0  0
    0.9199   -0.2609    0.9934 H   0  0  0  0  0
   -1.2668   -0.7963    0.0289 H   0  0  0  0  0
    3.9720    0.2903   -1.1448 H   0  0  0  0  0
    4.5329    0.9019    1.2004 H   0  0  0  0  0
    2.9377    0.3794    1.7329 H   0  0  0  0  0
    3.0253    4.3611    1.9579 H   0  0  0  0  0
    4.2573    3.1738    2.3684 H   0  0  0  0  0
    2.4821    1.7012    3.3953 H   0  0  0  0  0
    1.2388    2.8502    2.9241 H   0  0  0  0  0
    1.7549    5.6147    4.1685 H   0  0  0  0  0
    3.5355    0.8860    5.5020 H   0  0  0  0  0
    4.2621    0.6222    7.8582 H   0  0  0  0  0
    4.1122    2.5071    9.4424 H   0  0  0  0  0
    2.0407    6.2664    8.0367 H   0  0  0  0  0
    2.4320    6.5430    9.7210 H   0  0  0  0  0
   -0.8876    5.5982    9.8938 H   0  0  0  0  0
    2.4692   -2.6191    0.7273 H   0  0  0  0  0
    3.7781   -4.5833    1.3772 H   0  0  0  0  0
    6.2440   -4.5963    1.1163 H   0  0  0  0  0
    7.3981   -2.6122    0.1766 H   0  0  0  0  0
    6.1062   -0.6264   -0.5012 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7 26  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL361939

>  <PubChem CID>
11407826

>  <Formula>
C26H24O4S

>  <Molecular Weight>
432.534000

>  <IUPAC Name>
2-[[3-[2-(2,2-diphenylethylsulfanyl)ethyl]-1-benzofuran-7-yl]oxy]acetic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CSCCC2=COC3=C2C=CC=C3OCC(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(CSCCC2=COC3=C2C=CC=C3OCC(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H24O4S/c27-25(28)17-29-24-13-7-12-22-21(16-30-26(22)24)14-15-31-18-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,16,23H,14-15,17-18H2,(H,27,28)

>  <InChI Key>
CQOFRNNKYWCWSK-UHFFFAOYSA-N

