
 CHEMBL339575

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

>  <Chemical Name>
CHEMBL339575

>  <PubChem CID>
11735060

>  <Formula>
C36H35Cl2N3O4S

>  <Molecular Weight>
676.653000

>  <IUPAC Name>
4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC(CCN1CCC(CC1)C2=C(C=C(C=C2)C(=O)O)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)C(=O)O)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/C36H35Cl2N3O4S/c1-40(35(42)31-18-23(21-39)17-26-5-3-4-6-29(26)31)22-28(25-8-10-32(37)33(38)19-25)13-16-41-14-11-24(12-15-41)30-9-7-27(36(43)44)20-34(30)46(2)45/h3-10,17-20,24,28H,11-16,22H2,1-2H3,(H,43,44)/t28-,46?/m1/s1

>  <InChI Key>
GQMYDNHVSUXMFN-WDGVMLFESA-N

