
 CHEMBL322879

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

>  <Chemical Name>
CHEMBL322879

>  <PubChem CID>
44326713

>  <Formula>
C37H41Cl2N3O3S

>  <Molecular Weight>
678.713000

>  <IUPAC Name>
1-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-1-N,3-N,3-N-trimethylnaphthalene-1,3-dicarboxamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)C1=CC2=CC=CC=C2C(=C1)C(=O)N(C)CC(CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CN(C)C(=O)C1=CC2=CC=CC=C2C(=C1)C(=O)N(C)C[C@@H](CCN3CCC(CC3)C4=CC=CC=C4S(=O)C)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C37H41Cl2N3O3S/c1-40(2)36(43)29-21-27-9-5-6-10-30(27)32(22-29)37(44)41(3)24-28(26-13-14-33(38)34(39)23-26)17-20-42-18-15-25(16-19-42)31-11-7-8-12-35(31)46(4)45/h5-14,21-23,25,28H,15-20,24H2,1-4H3/t28-,46?/m1/s1

>  <InChI Key>
KQIVABWZJYITON-WDGVMLFESA-N

