
 CHEMBL611626

 83 88  0  0  0  0  0  0  0  0999 V2000
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    2.9574    3.7917   -3.8764 H   0  0  0  0  0
    2.3946    8.6209   -2.8650 H   0  0  0  0  0
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    5.3272    6.0180   -1.0398 H   0  0  0  0  0
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    0.8071   14.8132    6.5121 H   0  0  0  0  0
    1.7851   10.9280    8.1353 H   0  0  0  0  0
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    2.8008   12.3453    9.9799 H   0  0  0  0  0
    2.3115   13.7258   10.9965 H   0  0  0  0  0
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    6.2140    3.5170   -6.1173 H   0  0  0  0  0
    9.8423    0.0091   -2.4711 H   0  0  0  0  0
   11.0136    1.2450   -2.9948 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL611626

>  <PubChem CID>
46228118

>  <Formula>
C36H34O12S

>  <Molecular Weight>
690.716000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-[4-[2-(4-methylsulfonylphenoxy)ethoxy]phenyl]-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCOC4=CC=C(C=C4)S(=O)(=O)C)O)C5=CC6=C(C=C5)OCO6

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCOC4=CC=C(C=C4)S(=O)(=O)C)O)C5=CC6=C(C=C5)OCO6

>  <InChI Std. ID>
InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3

>  <InChI Key>
HGWHELBDVRUNGP-UHFFFAOYSA-N

