
 CHEMBL3287726

 60 61  0  0  0  0  0  0  0  0999 V2000
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    5.6761   -1.5057    4.3096 H   0  0  0  0  0
    4.5330   -1.6372    2.9785 H   0  0  0  0  0
    6.4971   -4.8220    2.6632 H   0  0  0  0  0
    4.8693   -4.1409    2.8217 H   0  0  0  0  0
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    9.7244    7.0364   -4.7566 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
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  3 16  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287726

>  <PubChem CID>
90643889

>  <Formula>
C24H29FO6

>  <Molecular Weight>
432.488000

>  <IUPAC Name>
5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-fluorobenzoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C24H29FO6/c1-15-21(10-8-17(22(15)27)20(26)14-24(2,3)4)31-12-6-5-11-30-16-7-9-19(25)18(13-16)23(28)29/h7-10,13,27H,5-6,11-12,14H2,1-4H3,(H,28,29)

>  <InChI Key>
CWZPRSAZWABAER-UHFFFAOYSA-N

