
 CHEMBL15295

 67 68  0  0  0  0  0  0  0  0999 V2000
    5.4346    1.3410    4.5916 C   0  0  0  0  0
    5.9574    1.7527    3.2248 C   0  0  0  0  0
    4.9536    1.4229    2.1174 C   0  0  0  0  0
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    6.3711   -2.6494   -1.3031 O   0  0  0  0  0
    8.1393   -1.6163   -2.1617 O   0  0  0  0  0
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    0.2988    8.8494    0.6276 C   0  0  0  0  0
   -0.5417    9.8972    0.2082 C   0  0  0  0  0
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   -1.4845    7.8820    2.2200 C   0  0  0  0  0
    6.1689    1.5827    5.3665 H   0  0  0  0  0
    5.2422    0.2641    4.6300 H   0  0  0  0  0
    4.5045    1.8665    4.8299 H   0  0  0  0  0
    6.9099    1.2424    3.0373 H   0  0  0  0  0
    6.1721    2.8285    3.2333 H   0  0  0  0  0
    3.9892    1.9028    2.3240 H   0  0  0  0  0
    4.7335    0.3480    2.1141 H   0  0  0  0  0
    5.5092    4.5330   -1.3740 H   0  0  0  0  0
    6.9085    3.0077   -2.6664 H   0  0  0  0  0
    7.4238    0.7769   -1.8457 H   0  0  0  0  0
    8.4756   -0.4000   -0.0589 H   0  0  0  0  0
    7.0353   -2.6566    1.4401 H   0  0  0  0  0
    8.0042   -1.4111    2.1910 H   0  0  0  0  0
    9.0333   -3.5225    0.2203 H   0  0  0  0  0
    9.3297   -3.4471    1.9609 H   0  0  0  0  0
   10.0213   -2.2104    0.8979 H   0  0  0  0  0
    7.7974   -2.1702   -2.8914 H   0  0  0  0  0
    2.6921    4.9943    1.0373 H   0  0  0  0  0
    3.3204    4.6539   -0.5635 H   0  0  0  0  0
    5.3208    6.2404    0.0843 H   0  0  0  0  0
    4.4208    6.6126    1.5397 H   0  0  0  0  0
    3.3624    7.0257   -1.3076 H   0  0  0  0  0
    4.1145    8.2919   -0.2851 H   0  0  0  0  0
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    2.0939   10.8255   -3.1082 H   0  0  0  0  0
   -1.3021   11.2012   -3.4158 H   0  0  0  0  0
   -0.7016   12.8584   -3.0513 H   0  0  0  0  0
   -2.4299   12.4560   -2.9189 H   0  0  0  0  0
    0.4974    8.5501    2.7303 H   0  0  0  0  0
    0.4156    7.0522    1.8004 H   0  0  0  0  0
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   -1.5982    7.1958    3.0656 H   0  0  0  0  0
   -2.0352    7.4672    1.3692 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  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
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  9 10  1  0  0  0
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 29 31  1  0  0  0
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 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL15295

>  <PubChem CID>
15839733

>  <Formula>
C26H34O7

>  <Molecular Weight>
458.551000

>  <IUPAC Name>
2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]butanoic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C=CC=C1OC(CC)C(=O)O)OCCCOC2=C(C=C(C(=C2)O)C(=O)C)CC

>  <Isomeric SMILES>
CCCC1=C(C=CC=C1OC(CC)C(=O)O)OCCCOC2=C(C=C(C(=C2)O)C(=O)C)CC

>  <InChI Std. ID>
InChI=1S/C26H34O7/c1-5-10-19-23(11-8-12-24(19)33-22(7-3)26(29)30)31-13-9-14-32-25-16-21(28)20(17(4)27)15-18(25)6-2/h8,11-12,15-16,22,28H,5-7,9-10,13-14H2,1-4H3,(H,29,30)

>  <InChI Key>
DKTWJFBNXZNLCC-UHFFFAOYSA-N

