
 CHEMBL3680845

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3680845

>  <PubChem CID>
71060077

>  <Formula>
C34H31Cl2N3O3

>  <Molecular Weight>
600.540000

>  <IUPAC Name>
3-[[5-[5-(cyclohexen-1-yl)-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(=CC1)C2=CC(=C(C=C2)CNC3=CC=C(C=C3)C4=C(C=C(C=C4)Cl)Cl)C5=CN=C(C=C5)C(=O)NCCC(=O)O

>  <Isomeric SMILES>
C1CCC(=CC1)C2=CC(=C(C=C2)CNC3=CC=C(C=C3)C4=C(C=C(C=C4)Cl)Cl)C5=CN=C(C=C5)C(=O)NCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C34H31Cl2N3O3/c35-27-11-14-29(31(36)19-27)23-8-12-28(13-9-23)38-20-25-7-6-24(22-4-2-1-3-5-22)18-30(25)26-10-15-32(39-21-26)34(42)37-17-16-33(40)41/h4,6-15,18-19,21,38H,1-3,5,16-17,20H2,(H,37,42)(H,40,41)

>  <InChI Key>
BPWXCNBTKOIBLL-UHFFFAOYSA-N

