
 CHEMBL1099338

 90 94  0  0  0  0  0  0  0  0999 V2000
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    3.6681   13.9595   -6.5131 H   0  0  0  0  0
    3.3532   14.1072   -4.7661 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1099338

>  <PubChem CID>
46888201

>  <Formula>
C39H42O9

>  <Molecular Weight>
654.756000

>  <IUPAC Name>
4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CC(=CC(=C2)OCCCCCCC3=C(C(=CC=C3)OCCCC(=O)O)CCC(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CC(=CC(=C2)OCCCCCCC3=C(C(=CC=C3)OCCCC(=O)O)CCC(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C39H42O9/c1-44-32-15-12-27(13-16-32)30-22-31(29-14-18-36-37(25-29)48-26-47-36)24-33(23-30)45-20-5-3-2-4-8-28-9-6-10-35(34(28)17-19-39(42)43)46-21-7-11-38(40)41/h6,9-10,12-16,18,22-25H,2-5,7-8,11,17,19-21,26H2,1H3,(H,40,41)(H,42,43)

>  <InChI Key>
CSQIMBNHQXZDCR-UHFFFAOYSA-N

