
 CHEMBL51798

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL51798

>  <PubChem CID>
44297695

>  <Formula>
C31H39NO8S2

>  <Molecular Weight>
617.772000

>  <IUPAC Name>
3-[2-[2-methoxy-6-propylsulfonyl-4-[(5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethylsulfanyl]aniline

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=CC(=C2)N)OC)C3CCC(O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCSC2=CC=CC(=C2)N)OC)C3CC[C@H](O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H39NO8S2/c1-6-14-42(33,34)29-18-21(17-28(37-4)31(29)39-12-13-41-23-9-7-8-22(32)19-23)25-11-10-24(40-25)20-15-26(35-2)30(38-5)27(16-20)36-3/h7-9,15-19,24-25H,6,10-14,32H2,1-5H3/t24-,25?/m0/s1

>  <InChI Key>
AFDDVYCYZWTCRW-SKCDSABHSA-N

