
 CHEMBL499944

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

>  <Chemical Name>
CHEMBL499944

>  <PubChem CID>
25209704

>  <Formula>
C31H31ClN6O4

>  <Molecular Weight>
587.077000

>  <IUPAC Name>
N-[3-[[4-(4-acetylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-4-(6-methoxypyridin-3-yl)benzamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCN(CC5)C(=O)C)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CN=C(C=C3)OC)CN4C(=O)C(=C(C=N4)N5CCN(CC5)C(=O)C)Cl

>  <InChI Std. ID>
InChI=1S/C31H31ClN6O4/c1-20-25(19-38-31(41)29(32)27(18-34-38)37-15-13-36(14-16-37)21(2)39)5-4-6-26(20)35-30(40)23-9-7-22(8-10-23)24-11-12-28(42-3)33-17-24/h4-12,17-18H,13-16,19H2,1-3H3,(H,35,40)

>  <InChI Key>
VFOZGTRLWIEYPE-UHFFFAOYSA-N

