
 CHEMBL300910

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

>  <Chemical Name>
CHEMBL300910

>  <PubChem CID>
44297646

>  <Formula>
C32H37NO9S2

>  <Molecular Weight>
643.766000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCS(=O)C2=CC=C(C=C2)C#N)OC)C3CCC(O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC(=CC(=C1OCCS(=O)C2=CC=C(C=C2)C#N)OC)C3CC[C@H](O3)C4=CC(=C(C(=C4)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C32H37NO9S2/c1-6-15-44(35,36)30-19-23(26-12-11-25(42-26)22-16-27(37-2)31(40-5)28(17-22)38-3)18-29(39-4)32(30)41-13-14-43(34)24-9-7-21(20-33)8-10-24/h7-10,16-19,25-26H,6,11-15H2,1-5H3/t25-,26?,43?/m0/s1

>  <InChI Key>
DZXNLBCSKWMDEI-SLMJXHFFSA-N

