
 CHEMBL451657

 70 75  0  0  0  0  0  0  0  0999 V2000
    2.6620    1.8279   -1.7432 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL451657

>  <PubChem CID>
25209355

>  <Formula>
C32H29ClN6O2

>  <Molecular Weight>
565.074000

>  <IUPAC Name>
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-4-quinolin-8-ylbenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC4=C3N=CC=C4)CN5C(=O)C(=C(C=N5)N6CCNCC6)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC4=C3N=CC=C4)CN5C(=O)C(=C(C=N5)N6CCNCC6)Cl

>  <InChI Std. ID>
InChI=1S/C32H29ClN6O2/c1-21-25(20-39-32(41)29(33)28(19-36-39)38-17-15-34-16-18-38)6-3-9-27(21)37-31(40)24-12-10-22(11-13-24)26-8-2-5-23-7-4-14-35-30(23)26/h2-14,19,34H,15-18,20H2,1H3,(H,37,40)

>  <InChI Key>
YXEKTZFDSSZQIH-UHFFFAOYSA-N

