
 CHEMBL3287723

 64 65  0  0  0  0  0  0  0  0999 V2000
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    9.6206   -4.2235    1.0967 H   0  0  0  0  0
    8.9232   -2.9070    2.0504 H   0  0  0  0  0
    2.9507    3.2838   -1.3174 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287723

>  <PubChem CID>
90643887

>  <Formula>
C25H32O7

>  <Molecular Weight>
444.524000

>  <IUPAC Name>
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)(C)C)OCCCCOC2=C(C=CC(=C2)C(=O)O)OC

>  <Isomeric SMILES>
CC1=C(C=CC(=C1O)C(=O)CC(C)(C)C)OCCCCOC2=C(C=CC(=C2)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C25H32O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-22-14-17(24(28)29)8-10-21(22)30-5/h8-11,14,27H,6-7,12-13,15H2,1-5H3,(H,28,29)

>  <InChI Key>
AOYJKNKRKBOUAP-UHFFFAOYSA-N

