
 CHEMBL606393

 68 70  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL606393

>  <PubChem CID>
23017462

>  <Formula>
C30H31FN2O4

>  <Molecular Weight>
502.586000

>  <IUPAC Name>
3-[4-[(3-cyanophenoxy)methyl]-2-[[1-(4-fluoro-3-methylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H31FN2O4/c1-19(2)13-28(24-9-11-27(31)20(3)14-24)33-30(36)26-16-22(7-8-23(26)10-12-29(34)35)18-37-25-6-4-5-21(15-25)17-32/h4-9,11,14-16,19,28H,10,12-13,18H2,1-3H3,(H,33,36)(H,34,35)

>  <InChI Key>
AQFQEYKSALVFDX-UHFFFAOYSA-N

