
 CHEMBL1672880

 87 91  0  0  0  0  0  0  0  0999 V2000
    5.5725    4.9121    3.1469 C   0  0  0  0  0
    4.7913    5.9703    2.6037 O   0  0  0  0  0
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    8.6401    8.4579   -5.2424 H   0  0  0  0  0
    8.0445    7.1798   -4.1714 H   0  0  0  0  0
   10.4189    9.1323   -3.9677 H   0  0  0  0  0
   10.1323    7.7451   -2.9031 H   0  0  0  0  0
    9.9205    9.2449   -0.9482 H   0  0  0  0  0
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   11.9229    9.9282    0.2477 H   0  0  0  0  0
   11.9177   11.3808   -0.7666 H   0  0  0  0  0
   14.1631   10.7875   -1.6625 H   0  0  0  0  0
   14.1802    9.3155   -0.6768 H   0  0  0  0  0
   16.0741   11.6701   -0.5290 H   0  0  0  0  0
   16.1555   10.1484    0.3790 H   0  0  0  0  0
   15.9115   11.4098    2.5241 H   0  0  0  0  0
   15.8116   12.9311    1.6270 H   0  0  0  0  0
    4.7613    8.4101   -9.6072 H   0  0  0  0  0
    5.4015    9.1282   -8.1263 H   0  0  0  0  0
    3.8977    8.1424   -8.0841 H   0  0  0  0  0
    5.2609    3.9385  -10.4290 H   0  0  0  0  0
    6.4015    4.8805   -9.4695 H   0  0  0  0  0
    4.9294    5.6511  -10.1953 H   0  0  0  0  0
    1.6000    6.8545   -3.3879 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1672880

>  <PubChem CID>
51003306

>  <Formula>
C35H39FO12

>  <Molecular Weight>
670.683000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCOCCOCCOCCF)OC)OC)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCCOCCOCCOCCF)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C35H39FO12/c1-39-26-7-5-25(6-8-26)35(38)27(32(34(37)48-35)24-4-9-28-29(21-24)47-22-46-28)18-23-19-30(40-2)33(41-3)31(20-23)45-17-16-44-15-14-43-13-12-42-11-10-36/h4-9,19-21,38H,10-18,22H2,1-3H3

>  <InChI Key>
NKOJYTIBYBSFJN-UHFFFAOYSA-N

