
 CHEMBL408242

 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL408242

>  <PubChem CID>
10985122

>  <Formula>
C36H37Cl2N3O2S

>  <Molecular Weight>
646.671000

>  <IUPAC Name>
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C2=CC=CC=C12)C(=O)N(C)CC(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl)C#N

>  <Isomeric SMILES>
CC1=C(C=C(C2=CC=CC=C12)C(=O)N(C)C[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl)C#N

>  <InChI Std. ID>
InChI=1S/C36H37Cl2N3O2S/c1-24-28(22-39)20-32(31-10-5-4-8-29(24)31)36(42)40(2)23-27(26-12-13-33(37)34(38)21-26)16-19-41-17-14-25(15-18-41)30-9-6-7-11-35(30)44(3)43/h4-13,20-21,25,27H,14-19,23H2,1-3H3/t27-,44+/m1/s1

>  <InChI Key>
ABEPYVCMQFJYQF-WWUDGXSDSA-N

