
 CHEMBL3287674

 63 65  0  0  0  0  0  0  0  0999 V2000
    0.3578    0.0330   -0.0447 C   0  0  0  0  0
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    2.4343    5.3013    3.4099 C   0  0  0  0  0
   -0.0577    0.6072    0.7901 H   0  0  0  0  0
   -0.1089   -0.9543    0.0353 H   0  0  0  0  0
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    4.6055    1.6485    1.2049 H   0  0  0  0  0
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    0.9540   -1.9320   -1.7227 H   0  0  0  0  0
    1.4139   -3.0353   -0.3953 H   0  0  0  0  0
    2.4230   -2.8568   -1.8506 H   0  0  0  0  0
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    6.1652   -1.4339   -1.5082 H   0  0  0  0  0
    5.5855   -3.3938   -2.9187 H   0  0  0  0  0
    5.9677   -4.4836   -1.6020 H   0  0  0  0  0
    8.3457   -3.6566   -1.5880 H   0  0  0  0  0
    7.9622   -2.5039   -2.8505 H   0  0  0  0  0
    7.2535   -4.4569   -4.3206 H   0  0  0  0  0
    7.9028   -5.5539   -3.0904 H   0  0  0  0  0
   11.5216   -5.5537   -4.5344 H   0  0  0  0  0
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    3.1749    5.9943    2.9951 H   0  0  0  0  0
    2.9525    4.6761    4.1463 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
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 27 31  1  0  0  0
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 29 30  1  0  0  0
 29 58  1  0  0  0
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 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287674

>  <PubChem CID>
90680953

>  <Formula>
C26H32O5

>  <Molecular Weight>
424.537000

>  <IUPAC Name>
3-[4-[4-(2-cyclopentylacetyl)-2,3-dimethylphenoxy]butoxy]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC=CC(=C2)C(=O)O)C(=O)CC3CCCC3

>  <Isomeric SMILES>
CC1=C(C=CC(=C1C)OCCCCOC2=CC=CC(=C2)C(=O)O)C(=O)CC3CCCC3

>  <InChI Std. ID>
InChI=1S/C26H32O5/c1-18-19(2)25(13-12-23(18)24(27)16-20-8-3-4-9-20)31-15-6-5-14-30-22-11-7-10-21(17-22)26(28)29/h7,10-13,17,20H,3-6,8-9,14-16H2,1-2H3,(H,28,29)

>  <InChI Key>
AQGDFDANGIGIEC-UHFFFAOYSA-N

