
 CHEMBL1672886

 96101  0  0  0  0  0  0  0  0999 V2000
    3.0173    5.2592    3.3997 C   0  0  0  0  0
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    7.5708    5.7586   -8.3790 H   0  0  0  0  0
    6.3448    6.3559   -9.5663 H   0  0  0  0  0
    2.2640    5.5616   -4.7112 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1672886

>  <PubChem CID>
51002602

>  <Formula>
C38H42FN3O12

>  <Molecular Weight>
751.761000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-4-[[3-[2-[2-[2-[2-[4-(fluoromethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-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)OCCOCCOCCOCCN6C=C(N=N6)CF)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)OCCOCCOCCOCCN6C=C(N=N6)CF)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)51-17-16-50-15-14-49-13-12-48-11-10-42-23-28(22-39)40-41-42/h4-9,19-21,23,44H,10-18,22,24H2,1-3H3

>  <InChI Key>
UQCVUHNJNDRVBK-UHFFFAOYSA-N

