
 CHEMBL2047167

 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2047167

>  <PubChem CID>
57414680

>  <Formula>
C30H31FO7S

>  <Molecular Weight>
554.629000

>  <IUPAC Name>
2-[(3S)-6-[[3-[4-(1,1-dioxothian-4-yl)oxy-3-fluoro-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)F)OC5CCS(=O)(=O)CC5

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)F)OC5CCS(=O)(=O)CC5

>  <InChI Std. ID>
InChI=1S/C30H31FO7S/c1-18-12-27(38-23-8-10-39(34,35)11-9-23)30(31)19(2)29(18)21-5-3-4-20(13-21)16-36-24-6-7-25-22(14-28(32)33)17-37-26(25)15-24/h3-7,12-13,15,22-23H,8-11,14,16-17H2,1-2H3,(H,32,33)/t22-/m1/s1

>  <InChI Key>
NLYTXAJRXMLXSQ-JOCHJYFZSA-N

