
 CHEMBL539813

 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL539813

>  <PubChem CID>
45265136

>  <Formula>
C33H36Cl2N4O3S

>  <Molecular Weight>
639.636000

>  <IUPAC Name>
(3S,4R)-N-[(2S)-4-[6-(4-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]butan-2-yl]-4-phenylpiperidine-3-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCC1=CC(=NN(C1=O)C2=CC=C(C=C2)OC)SC3=CC=C(C=C3)Cl)NC(=O)C4CNCCC4C5=CC=CC=C5.Cl

>  <Isomeric SMILES>
C[C@@H](CCC1=CC(=NN(C1=O)C2=CC=C(C=C2)OC)SC3=CC=C(C=C3)Cl)NC(=O)[C@@H]4CNCC[C@H]4C5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C33H35ClN4O3S.ClH/c1-22(36-32(39)30-21-35-19-18-29(30)23-6-4-3-5-7-23)8-9-24-20-31(42-28-16-10-25(34)11-17-28)37-38(33(24)40)26-12-14-27(41-2)15-13-26;/h3-7,10-17,20,22,29-30,35H,8-9,18-19,21H2,1-2H3,(H,36,39);1H/t22-,29-,30+;/m0./s1

>  <InChI Key>
AJGOIOKVJLEJPW-YSMJVFGRSA-N

