
 SCHEMBL2773794

 69 74  0  0  0  0  0  0  0  0999 V2000
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    7.2667    2.4700    3.1966 O   0  0  0  0  0
    6.8172    3.5917    3.8444 C   0  0  0  0  0
    5.6511    3.8774    4.0572 O   0  0  0  0  0
    7.8809    4.3252    4.2064 N   0  0  0  0  0
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   15.1029   -4.0526   -0.4210 C   0  0  0  0  0
   15.3526   -5.3627   -0.1826 F   0  0  0  0  0
   16.2982   -3.4176   -0.4451 F   0  0  0  0  0
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   12.9698    2.0375    2.3296 H   0  0  0  0  0
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    9.6218    3.2521   -1.1093 H   0  0  0  0  0
   13.4811    4.6125    2.8272 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2773794

>  <PubChem CID>
136052261

>  <Formula>
C32H25F3N4O4S

>  <Molecular Weight>
618.631000

>  <IUPAC Name>
3-[2-(4-methylphenyl)ethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCN2C(=O)C3=C(N(C2=O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6)SC(=C3)CC(F)(F)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCN2C(=O)C3=C(N(C2=O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6)SC(=C3)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C32H25F3N4O4S/c1-19-6-8-20(9-7-19)14-15-38-28(40)26-16-23(17-32(33,34)35)44-29(26)39(31(38)42)18-21-10-12-22(13-11-21)24-4-2-3-5-25(24)27-36-30(41)43-37-27/h2-13,16H,14-15,17-18H2,1H3,(H,36,37,41)

>  <InChI Key>
BBWLIANAFFZYLX-UHFFFAOYSA-N

