
 CHEMBL1086031

 59 62  0  0  0  0  0  0  0  0999 V2000
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  1 36  1  0  0  0
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 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1086031

>  <PubChem CID>
46890401

>  <Formula>
C27H25FN2O4

>  <Molecular Weight>
460.505000

>  <IUPAC Name>
5-(2-fluoropyridin-3-yl)-2-[3-[4-(4-hydroxyphenyl)phenyl]propanoylamino]cyclohexene-1-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=C(CC1C2=C(N=CC=C2)F)C(=O)O)NC(=O)CCC3=CC=C(C=C3)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
C1CC(=C(CC1C2=C(N=CC=C2)F)C(=O)O)NC(=O)CCC3=CC=C(C=C3)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C27H25FN2O4/c28-26-22(2-1-15-29-26)20-10-13-24(23(16-20)27(33)34)30-25(32)14-5-17-3-6-18(7-4-17)19-8-11-21(31)12-9-19/h1-4,6-9,11-12,15,20,31H,5,10,13-14,16H2,(H,30,32)(H,33,34)

>  <InChI Key>
CHKUMLQAKBGMAW-UHFFFAOYSA-N

