
 MLS000537437

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    2.1249   -4.5619   -0.8951 C   0  0  0  0  0
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   -1.1708    3.1211    0.6653 N   0  0  0  0  0
   -0.4377   -1.2798    0.6072 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000537437

>  <PubChem CID>
9525184

>  <Formula>
C25H19BrF3N3O2S

>  <Molecular Weight>
562.405000

>  <IUPAC Name>
2-[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethylpyridin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C(=NC(=C1CC(=O)C2=CC=C(C=C2)Br)C)SCC(=O)NC3=CC=CC=C3C(F)(F)F)C#N

>  <Isomeric SMILES>
CC1=C(C(=NC(=C1CC(=O)C2=CC=C(C=C2)Br)C)SCC(=O)NC3=CC=CC=C3C(F)(F)F)C#N

>  <InChI Std. ID>
InChI=1S/C25H19BrF3N3O2S/c1-14-18(11-22(33)16-7-9-17(26)10-8-16)15(2)31-24(19(14)12-30)35-13-23(34)32-21-6-4-3-5-20(21)25(27,28)29/h3-10H,11,13H2,1-2H3,(H,32,34)

>  <InChI Key>
ADLUAFINTBULOC-UHFFFAOYSA-N

