
 CHEMBL449189

 70 75  0  0  0  0  0  0  0  0999 V2000
    3.0023    1.7258   -1.9444 C   0  0  0  0  0
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    3.8072    3.1023    0.4496 H   0  0  0  0  0
    3.1836    2.6727    2.0178 H   0  0  0  0  0
    0.5971    5.3886   -1.6225 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL449189

>  <PubChem CID>
25208894

>  <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-6-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=CC4=C(C=C3)N=CC=C4)CN5C(=O)C(=C(C=N5)N6CCNCC6)Cl

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

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

>  <InChI Key>
LDFHMYVFAPMKFW-UHFFFAOYSA-N

