
 CHEMBL598995

 67 69  0  0  0  0  0  0  0  0999 V2000
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   14.1086    0.2964   -2.9818 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL598995

>  <PubChem CID>
23017126

>  <Formula>
C29H33NO4

>  <Molecular Weight>
459.586000

>  <IUPAC Name>
3-[2-[[3-methyl-1-(4-methylphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H33NO4/c1-20(2)17-27(24-12-9-21(3)10-13-24)30-29(33)26-18-22(11-14-23(26)15-16-28(31)32)19-34-25-7-5-4-6-8-25/h4-14,18,20,27H,15-17,19H2,1-3H3,(H,30,33)(H,31,32)

>  <InChI Key>
CDBREVYLTWFNCI-UHFFFAOYSA-N

