
 CHEMBL93097

 56 59  0  0  0  0  0  0  0  0999 V2000
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    3.6501   -5.2838    0.8710 N   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL93097

>  <PubChem CID>
10599453

>  <Formula>
C26H23NO6

>  <Molecular Weight>
445.471000

>  <IUPAC Name>
(4R)-4-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-4-(2-methylphenyl)butanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=C(C=C3)OCO4)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1[C@@H](CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CC4=C(C=C3)OCO4)C#N

>  <InChI Std. ID>
InChI=1S/C26H23NO6/c1-17-4-2-3-5-21(17)22(10-11-26(28)29)33-24-13-20(8-7-19(24)14-27)30-15-18-6-9-23-25(12-18)32-16-31-23/h2-9,12-13,22H,10-11,15-16H2,1H3,(H,28,29)/t22-/m1/s1

>  <InChI Key>
FYSOOPQBBYQVJU-JOCHJYFZSA-N

