
 CHEMBL94247

 77 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL94247

>  <PubChem CID>
15453419

>  <Formula>
C29H38N2O5S3

>  <Molecular Weight>
590.812000

>  <IUPAC Name>
ethyl 4-[4-[2-[4-(4-methoxyphenyl)sulfonylphenyl]-1,3-dithiolan-2-yl]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCC(CC2)C3(SCCS3)C4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC(CC2)C3(SCCS3)C4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C29H38N2O5S3/c1-3-36-28(32)31-18-14-24(15-19-31)30-16-12-23(13-17-30)29(37-20-21-38-29)22-4-8-26(9-5-22)39(33,34)27-10-6-25(35-2)7-11-27/h4-11,23-24H,3,12-21H2,1-2H3

>  <InChI Key>
AVQPCIQXTRILEZ-UHFFFAOYSA-N

