
 CHEMBL436388

 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL436388

>  <PubChem CID>
11104358

>  <Formula>
C36H36Cl2N4O3S

>  <Molecular Weight>
675.669000

>  <IUPAC Name>
N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-N-methylnaphthalene-1-carboxamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=C(C=C(C=C2)C(=O)N)S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#N

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)C2=C(C=C(C=C2)C(=O)N)S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=CC=CC=C54)C#N

>  <InChI Std. ID>
InChI=1S/C36H36Cl2N4O3S/c1-41(36(44)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-28(25-8-10-32(37)33(38)19-25)13-16-42-14-11-24(12-15-42)30-9-7-27(35(40)43)20-34(30)46(2)45/h3-10,17-20,24,28H,11-16,22H2,1-2H3,(H2,40,43)/t28-,46?/m1/s1

>  <InChI Key>
JOXDVJMTPDTKHL-WDGVMLFESA-N

