
 CHEMBL2047162

 69 73  0  0  0  0  0  0  0  0999 V2000
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  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2047162

>  <PubChem CID>
57414543

>  <Formula>
C31H31NO5S

>  <Molecular Weight>
529.651000

>  <IUPAC Name>
2-[(3S)-6-[[3-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O)C)OCC5=C(N=C(S5)C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C2=CC(=CC=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCC5=C(N=C(S5)C)C

>  <InChI Std. ID>
InChI=1S/C31H31NO5S/c1-18-10-26(36-17-29-20(3)32-21(4)38-29)11-19(2)31(18)23-7-5-6-22(12-23)15-35-25-8-9-27-24(13-30(33)34)16-37-28(27)14-25/h5-12,14,24H,13,15-17H2,1-4H3,(H,33,34)/t24-/m1/s1

>  <InChI Key>
IGVURBUDBGZPQK-XMMPIXPASA-N

