
 CHEMBL339213

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL339213

>  <PubChem CID>
10941557

>  <Formula>
C35H34BrCl2N3O2S

>  <Molecular Weight>
711.540000

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

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=C(C=C(C=C2)Br)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)Br)[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/C35H34BrCl2N3O2S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-27(25-7-10-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-9-8-28(36)20-34(30)44(2)43/h3-10,17-20,24,27H,11-16,22H2,1-2H3/t27-,44+/m1/s1

>  <InChI Key>
LISDXZHBFMSEKB-WWUDGXSDSA-N

