
 CHEMBL3121960

 65 68  0  0  0  0  0  0  0  0999 V2000
    6.6754    3.6032   -0.4819 C   0  0  0  0  0
    5.8674    2.7767    0.5076 C   0  0  0  0  0
    4.3954    2.7205    0.1668 C   0  0  0  0  0
    3.6277    3.8970    0.2477 C   0  0  0  0  0
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    1.6288    2.6674   -0.3130 C   0  0  0  0  0
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    3.7566    1.5243   -0.2010 C   0  0  0  0  0
    4.5196    0.3882   -0.3077 O   0  0  0  0  0
    4.6564   -0.0320   -1.6737 C   0  0  0  0  0
    6.1260   -0.2519   -1.9729 C   0  0  0  0  0
    6.2740   -0.7868   -3.3604 C   0  0  0  0  0
    6.2318   -1.9606   -3.6881 O   0  0  0  0  0
    6.4110    0.1813   -4.2835 O   0  0  0  0  0
    1.6414    0.1945   -0.7011 C   0  0  0  0  0
    1.4769    5.1204    0.0744 C   0  0  0  0  0
    0.1428    5.1550    0.2039 N   0  0  0  0  0
   -0.1469    6.5131    0.2570 O   0  0  0  0  0
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    2.0645    6.3651    0.0177 N   0  0  0  0  0
    1.1372    8.6260    0.1174 C   0  0  0  0  0
    2.1851    9.4256   -0.3172 C   0  0  0  0  0
    3.4853    8.9467   -0.9045 C   0  0  0  0  0
    4.5175   10.0721   -1.0650 C   0  0  0  0  0
    3.9259   11.3948   -1.6132 C   0  0  0  0  0
    2.8282   11.9088   -0.6471 C   0  0  0  0  0
    1.8679   10.8313   -0.2161 C   0  0  0  0  0
    0.6155   11.0422    0.3319 C   0  0  0  0  0
   -0.1766    9.5702    0.6789 S   0  0  0  0  0
   -0.0750   12.3420    0.6324 C   0  0  0  0  0
   -0.9199   12.8176   -0.5400 C   0  0  0  0  0
    5.0469   12.4483   -1.6954 C   0  0  0  0  0
    3.3517   11.1998   -3.0304 C   0  0  0  0  0
    7.7381    3.5720   -0.2171 H   0  0  0  0  0
    6.3637    4.6525   -0.4797 H   0  0  0  0  0
    6.5659    3.2210   -1.5023 H   0  0  0  0  0
    5.9753    3.1979    1.5146 H   0  0  0  0  0
    6.2982    1.7709    0.5617 H   0  0  0  0  0
    4.1110    4.8326    0.5261 H   0  0  0  0  0
    0.5539    2.6407   -0.4898 H   0  0  0  0  0
    4.2333    0.6893   -2.3877 H   0  0  0  0  0
    4.1068   -0.9728   -1.7899 H   0  0  0  0  0
    6.5755   -0.9591   -1.2667 H   0  0  0  0  0
    6.6983    0.6758   -1.8669 H   0  0  0  0  0
    6.4762   -0.3014   -5.1350 H   0  0  0  0  0
    2.0965   -0.6535   -0.1790 H   0  0  0  0  0
    1.6536    0.0058   -1.7790 H   0  0  0  0  0
    0.5982    0.2439   -0.3700 H   0  0  0  0  0
    3.9248    8.1683   -0.2709 H   0  0  0  0  0
    3.2833    8.4931   -1.8828 H   0  0  0  0  0
    4.9704   10.2680   -0.0831 H   0  0  0  0  0
    5.3308    9.7183   -1.7113 H   0  0  0  0  0
    2.2804   12.7362   -1.1153 H   0  0  0  0  0
    3.2940   12.3120    0.2624 H   0  0  0  0  0
    0.6718   13.1078    0.8741 H   0  0  0  0  0
   -0.7085   12.2428    1.5226 H   0  0  0  0  0
   -0.3105   12.9590   -1.4387 H   0  0  0  0  0
   -1.3966   13.7732   -0.2992 H   0  0  0  0  0
   -1.7094   12.0975   -0.7803 H   0  0  0  0  0
    5.5044   12.6202   -0.7145 H   0  0  0  0  0
    4.6608   13.4090   -2.0546 H   0  0  0  0  0
    5.8401   12.1292   -2.3804 H   0  0  0  0  0
    2.5091   10.5017   -3.0486 H   0  0  0  0  0
    4.1171   10.8128   -3.7127 H   0  0  0  0  0
    2.9923   12.1503   -3.4414 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 25 33  1  0  0  0
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 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3121960

>  <PubChem CID>
76318055

>  <Formula>
C26H32N2O4S

>  <Molecular Weight>
468.612000

>  <IUPAC Name>
3-[2-ethyl-4-[5-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propanoic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC(=CC(=C1OCCC(=O)O)C)C2=NOC(=N2)C3=C4CCC(CC4=C(S3)CC)(C)C

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1OCCC(=O)O)C)C2=NOC(=N2)C3=C4CCC(CC4=C(S3)CC)(C)C

>  <InChI Std. ID>
InChI=1S/C26H32N2O4S/c1-6-16-13-17(12-15(3)22(16)31-11-9-21(29)30)24-27-25(32-28-24)23-18-8-10-26(4,5)14-19(18)20(7-2)33-23/h12-13H,6-11,14H2,1-5H3,(H,29,30)

>  <InChI Key>
ASGACAJDKCOUPX-UHFFFAOYSA-N

