
 CHEMBL1672881

 96101  0  0  0  0  0  0  0  0999 V2000
    3.2072    4.6060    3.4867 C   0  0  0  0  0
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    4.3506    8.8851   -3.9575 H   0  0  0  0  0
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    7.4418    8.2931   -1.9529 H   0  0  0  0  0
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    4.2297    7.9664   -8.2510 H   0  0  0  0  0
    5.2241    9.4032   -8.5386 H   0  0  0  0  0
    4.4526    9.1946   -6.9577 H   0  0  0  0  0
    6.6388    4.8446   -9.6694 H   0  0  0  0  0
    7.4525    5.6485   -8.3213 H   0  0  0  0  0
    6.3744    6.5730   -9.4331 H   0  0  0  0  0
    2.4336    5.2970   -4.6064 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1672881

>  <PubChem CID>
51003307

>  <Formula>
C38H42FN3O12

>  <Molecular Weight>
751.761000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=C(C(=C5)OCC6=CN(N=N6)CCOCCOCCOCCF)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)OCC6=CN(N=N6)CCOCCOCCOCCF)OC)OC)O

>  <InChI Std. ID>
InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3

>  <InChI Key>
MNTUQBKGVBUMOH-UHFFFAOYSA-N

