
 CHEMBL474272

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

>  <Chemical Name>
CHEMBL474272

>  <PubChem CID>
25208895

>  <Formula>
C31H33ClN6O2

>  <Molecular Weight>
557.095000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-[3-(dimethylamino)phenyl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC(=CC=C3)N(C)C)CN4C(=O)C(=C(C=N4)N5CCNCC5)Cl

>  <InChI Std. ID>
InChI=1S/C31H33ClN6O2/c1-21-25(20-38-31(40)29(32)28(19-34-38)37-16-14-33-15-17-37)7-5-9-27(21)35-30(39)23-12-10-22(11-13-23)24-6-4-8-26(18-24)36(2)3/h4-13,18-19,33H,14-17,20H2,1-3H3,(H,35,39)

>  <InChI Key>
UPJMBFUQDSWRDV-UHFFFAOYSA-N

