
 CHEMBL113176

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL113176

>  <PubChem CID>
44340964

>  <Formula>
C32H30F3N3O4S

>  <Molecular Weight>
609.664000

>  <IUPAC Name>
(E)-N-[2-[2-methoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]-4-methylsulfanylanilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(F)(F)F)SC)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3OC)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(F)(F)F)SC)C=C1

>  <InChI Std. ID>
InChI=1S/C32H30F3N3O4S/c1-20-8-12-22-6-5-7-26(30(22)37-20)42-19-24-27(43-4)16-15-25(31(24)41-3)38(2)29(40)18-36-28(39)17-11-21-9-13-23(14-10-21)32(33,34)35/h5-17H,18-19H2,1-4H3,(H,36,39)/b17-11+

>  <InChI Key>
CNQXHTZBJVYQCO-GZTJUZNOSA-N

