
 CHEMBL115642

 89 94  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL115642

>  <PubChem CID>
44344029

>  <Formula>
C36H44N2O6S

>  <Molecular Weight>
632.816000

>  <IUPAC Name>
[4-[4-[(4R,5R)-2-[4-(4-methoxyphenyl)sulfonylphenyl]-4,5-dimethyl-1,3-dioxolan-2-yl]piperidin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(OC(O1)(C2CCN(CC2)C3CCN(CC3)C(=O)C4=CC=CC=C4C)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC)C

>  <Isomeric SMILES>
C[C@@H]1[C@H](OC(O1)(C2CCN(CC2)C3CCN(CC3)C(=O)C4=CC=CC=C4C)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC)C

>  <InChI Std. ID>
InChI=1S/C36H44N2O6S/c1-25-7-5-6-8-34(25)35(39)38-23-19-30(20-24-38)37-21-17-29(18-22-37)36(43-26(2)27(3)44-36)28-9-13-32(14-10-28)45(40,41)33-15-11-31(42-4)12-16-33/h5-16,26-27,29-30H,17-24H2,1-4H3/t26-,27-/m1/s1

>  <InChI Key>
CPGXIQUYLPQZQK-KAYWLYCHSA-N

