
 CHEMBL189694

 62 65  0  0  0  0  0  0  0  0999 V2000
    0.5893    0.2602    0.1977 C   0  0  0  0  0
    2.1185    0.2855    0.1983 C   0  0  0  0  0
    2.8001    1.6989    0.0739 C   0  0  0  0  0
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    3.2327    2.4541   -3.7318 C   0  0  0  0  0
    3.4945    2.0246   -2.4249 C   0  0  0  0  0
    2.3726    2.6601    1.2182 C   0  0  0  0  0
    2.2983    2.1978    2.5514 C   0  0  0  0  0
    1.9458    3.0446    3.6060 C   0  0  0  0  0
    1.6546    4.3798    3.3580 C   0  0  0  0  0
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    2.1218    4.0300    1.0095 C   0  0  0  0  0
    4.6433    1.2913    0.4046 S   0  0  0  0  0
    5.4068    2.9520    0.3504 C   0  0  0  0  0
    6.9184    2.7930    0.5394 C   0  0  0  0  0
    7.6692    4.0574    0.2691 C   0  0  0  0  0
    7.8896    5.1104    1.1420 C   0  0  0  0  0
    8.6153    6.0925    0.5342 O   0  0  0  0  0
    8.8940    5.6675   -0.7300 C   0  0  0  0  0
    8.3261    4.4177   -0.9491 C   0  0  0  0  0
    8.5060    3.8117   -2.2081 C   0  0  0  0  0
    9.2691    4.4728   -3.1804 C   0  0  0  0  0
    9.8362    5.7220   -2.9197 C   0  0  0  0  0
    9.6348    6.3612   -1.6905 C   0  0  0  0  0
   10.2191    7.5690   -1.4051 O   0  0  0  0  0
    9.6530    8.6273   -2.1676 C   0  0  0  0  0
    8.3255    9.1363   -1.6370 C   0  0  0  0  0
    7.2142    8.7861   -2.0066 O   0  0  0  0  0
    8.4593   10.0696   -0.6738 O   0  0  0  0  0
    7.4894    5.3793    2.5421 C   0  0  0  0  0
    6.2780    6.1229    2.4997 O   0  0  0  0  0
    0.2398   -0.7410    0.4725 H   0  0  0  0  0
    0.1812    0.4742   -0.7933 H   0  0  0  0  0
    0.1615    0.9655    0.9151 H   0  0  0  0  0
    2.4568   -0.3655   -0.6209 H   0  0  0  0  0
    2.4347   -0.2181    1.1213 H   0  0  0  0  0
    0.5247    2.8762   -1.0115 H   0  0  0  0  0
    0.0810    3.6153   -3.2999 H   0  0  0  0  0
    1.8079    3.3643   -5.0628 H   0  0  0  0  0
    3.9866    2.3227   -4.5041 H   0  0  0  0  0
    4.4551    1.5470   -2.2525 H   0  0  0  0  0
    2.5452    1.1675    2.7969 H   0  0  0  0  0
    1.9112    2.6593    4.6216 H   0  0  0  0  0
    1.3784    5.0397    4.1756 H   0  0  0  0  0
    1.5387    5.9223    1.8654 H   0  0  0  0  0
    2.2255    4.4792    0.0248 H   0  0  0  0  0
    5.0062    3.5800    1.1511 H   0  0  0  0  0
    5.1904    3.4306   -0.6089 H   0  0  0  0  0
    7.3072    2.0127   -0.1283 H   0  0  0  0  0
    7.1342    2.4562    1.5619 H   0  0  0  0  0
    8.0771    2.8367   -2.4218 H   0  0  0  0  0
    9.4302    3.9983   -4.1465 H   0  0  0  0  0
   10.4501    6.1947   -3.6821 H   0  0  0  0  0
    9.5393    8.3777   -3.2301 H   0  0  0  0  0
   10.3630    9.4627   -2.1458 H   0  0  0  0  0
    7.5382   10.2822   -0.4182 H   0  0  0  0  0
    8.2469    5.9640    3.0726 H   0  0  0  0  0
    7.3126    4.4542    3.0976 H   0  0  0  0  0
    6.4381    6.8595    1.8829 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 16  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL189694

>  <PubChem CID>
11260506

>  <Formula>
C28H28O5S

>  <Molecular Weight>
476.587000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C1=CC=CC=C1)(C2=CC=CC=C2)SCCC3=C(OC4=C3C=CC=C4OCC(=O)O)CO

>  <Isomeric SMILES>
CCC(C1=CC=CC=C1)(C2=CC=CC=C2)SCCC3=C(OC4=C3C=CC=C4OCC(=O)O)CO

>  <InChI Std. ID>
InChI=1S/C28H28O5S/c1-2-28(20-10-5-3-6-11-20,21-12-7-4-8-13-21)34-17-16-22-23-14-9-15-24(32-19-26(30)31)27(23)33-25(22)18-29/h3-15,29H,2,16-19H2,1H3,(H,30,31)

>  <InChI Key>
ANAJKRIABHPZSH-UHFFFAOYSA-N

