
 CHEMBL129117

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL129117

>  <PubChem CID>
11017711

>  <Formula>
C35H35Cl2N3O3S

>  <Molecular Weight>
648.643000

>  <IUPAC Name>
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=CC=CC=C2S(=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=C4C=CC(=C5)O)C#N

>  <Isomeric SMILES>
CN(C[C@@H](CCN1CCC(CC1)C2=CC=CC=C2[S@@](=O)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC5=C4C=CC(=C5)O)C#N

>  <InChI Std. ID>
InChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-27-19-28(41)8-9-29(27)31)22-26(25-7-10-32(36)33(37)20-25)13-16-40-14-11-24(12-15-40)30-5-3-4-6-34(30)44(2)43/h3-10,17-20,24,26,41H,11-16,22H2,1-2H3/t26-,44+/m1/s1

>  <InChI Key>
IPBZQWXSDJUPGF-RQWLYIOSSA-N

