
 CHEMBL553843

 78 79  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL553843

>  <PubChem CID>
45262037

>  <Formula>
C32H35Cl2N5O4

>  <Molecular Weight>
624.563000

>  <IUPAC Name>
(E)-3-(6-acetamidopyridin-3-yl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)C=CC2=CN=C(C=C2)NC(=O)C)C)COC3=CC=CC4=C3N=C(C=C4)C.Cl.Cl

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)/C=C/C2=CN=C(C=C2)NC(=O)C)C)COC3=CC=CC4=C3N=C(C=C4)C.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C32H33N5O4.2ClH/c1-20-9-14-27(22(3)26(20)19-41-28-8-6-7-25-13-10-21(2)35-32(25)28)37(5)31(40)18-34-30(39)16-12-24-11-15-29(33-17-24)36-23(4)38;;/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38);2*1H/b16-12+;;

>  <InChI Key>
HIEUPZYPDIPDNU-LPMXOWGUSA-N

