
 CHEMBL604286

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.2459    5.5387    4.6768 C   0  0  0  0  0
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    2.8243   11.0871    7.4837 F   0  0  0  0  0
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    5.5282    3.1680   -3.4239 C   0  0  0  0  0
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    7.1189    3.3559   -1.6308 C   0  0  0  0  0
    6.3824    4.4391   -1.1359 C   0  0  0  0  0
    7.2431    1.6785   -3.3951 O   0  0  0  0  0
    6.3341    1.4751   -4.4977 C   0  0  0  0  0
    5.2508    2.4279   -4.5302 O   0  0  0  0  0
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    0.9637    3.8019   -1.1006 H   0  0  0  0  0
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    3.2790    3.8848   -0.1095 H   0  0  0  0  0
    3.5920    4.7541    1.3595 H   0  0  0  0  0
    4.8955    6.8637    1.8616 H   0  0  0  0  0
    5.1173    7.9653    4.0387 H   0  0  0  0  0
    1.7604   10.4985    3.1102 H   0  0  0  0  0
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    3.8996    4.5535   -3.5044 H   0  0  0  0  0
    8.0204    3.0127   -1.1355 H   0  0  0  0  0
    6.7312    4.9445   -0.2375 H   0  0  0  0  0
    6.8955    1.5483   -5.4362 H   0  0  0  0  0
    5.9093    0.4679   -4.4190 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL604286

>  <PubChem CID>
45257115

>  <Formula>
C29H27FO9

>  <Molecular Weight>
538.524000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCF)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=C(C(=O)OC2(C3=CC=C(C=C3)OCCF)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C29H27FO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3

>  <InChI Key>
UOCWQSCYEUUPBJ-UHFFFAOYSA-N

