
 LY-219057

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    5.0739   -0.3259    0.0183 N   0  0  0  0  0
    3.9442   -1.0177   -0.3842 C   0  0  0  0  0
    3.9768   -2.1801   -0.7491 O   0  0  0  0  0
    5.7332    1.8416    0.9211 C   0  0  0  0  0
    5.3778    3.3225    1.6228 S   0  0  0  0  0
    6.9995    1.4130    0.5290 N   0  0  0  0  0
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M  END

>  <Chemical Name>
LY-219057

>  <PubChem CID>
44152863

>  <Formula>
C23H17ClF3N3OS

>  <Molecular Weight>
475.914000

>  <IUPAC Name>
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-4,5-diphenylpyrazolidine-1-carbothioamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2C(N(NC2=O)C(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2C(N(NC2=O)C(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H17ClF3N3OS/c24-18-12-11-16(13-17(18)23(25,26)27)28-22(32)30-20(15-9-5-2-6-10-15)19(21(31)29-30)14-7-3-1-4-8-14/h1-13,19-20H,(H,28,32)(H,29,31)

>  <InChI Key>
DFOIEDQSOJASSS-UHFFFAOYSA-N

