
 CHEMBL146796

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL146796

>  <PubChem CID>
11227685

>  <Formula>
C38H41Cl2N3O2S

>  <Molecular Weight>
674.725000

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

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)CC(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CCCC1=C(C2=CC=CC=C2C=C1C#N)C(=O)N(C)C[C@@H](CCN3CCC(CC3)C4=CC=CC=C4[S@@](=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C38H41Cl2N3O2S/c1-4-9-32-30(24-41)22-28-10-5-6-12-33(28)37(32)38(44)42(2)25-29(27-14-15-34(39)35(40)23-27)18-21-43-19-16-26(17-20-43)31-11-7-8-13-36(31)46(3)45/h5-8,10-15,22-23,26,29H,4,9,16-21,25H2,1-3H3/t29-,46+/m1/s1

>  <InChI Key>
DAUFYGNQIBAVIT-RTCKRUSPSA-N

