
 CHEMBL543659

 80 81  0  0  0  0  0  0  0  0999 V2000
    2.0626    3.3347   -4.5655 C   0  0  0  0  0
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    4.2921   12.0006   -0.0980 H   0  0  0  0  0
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    5.7730    7.2382   -2.8974 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543659

>  <PubChem CID>
45261901

>  <Formula>
C34H31Cl5N6O4

>  <Molecular Weight>
764.910000

>  <IUPAC Name>
5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide;trihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)C(=O)NC5=CC=NC=C5)Cl)C=C1.Cl.Cl.Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)C(=O)NC5=CC=NC=C5)Cl)C=C1.Cl.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C34H28Cl2N6O4.3ClH/c1-21-6-9-23-4-3-5-29(33(23)40-21)46-20-25-26(35)10-12-28(32(25)36)42(2)31(44)19-39-30(43)13-8-22-7-11-27(38-18-22)34(45)41-24-14-16-37-17-15-24;;;/h3-18H,19-20H2,1-2H3,(H,39,43)(H,37,41,45);3*1H/b13-8+;;;

>  <InChI Key>
CIQZAYIRXAFBCL-YKWNPSABSA-N

