
 CHEMBL2047155

 70 74  0  0  0  0  0  0  0  0999 V2000
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    2.7226    3.4272    0.2336 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2047155

>  <PubChem CID>
57414405

>  <Formula>
C30H32O7S

>  <Molecular Weight>
536.639000

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

>  <XlogP>
4.9

>  <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)OC5CCS(=O)(=O)CC5

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

>  <InChI Std. ID>
InChI=1S/C30H32O7S/c1-19-12-26(37-24-8-10-38(33,34)11-9-24)13-20(2)30(19)22-5-3-4-21(14-22)17-35-25-6-7-27-23(15-29(31)32)18-36-28(27)16-25/h3-7,12-14,16,23-24H,8-11,15,17-18H2,1-2H3,(H,31,32)/t23-/m1/s1

>  <InChI Key>
AQQQCXSXMJJHOU-HSZRJFAPSA-N

