
 MLS000392370

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   10.9369   -1.8821   -0.9254 N   0  0  0  0  0
   10.3078   -0.6572   -1.0435 C   0  0  0  0  0
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    8.6832   -3.0399   -1.9627 O   0  0  0  0  0
    6.3879   -2.2945   -2.0768 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000392370

>  <PubChem CID>
3513763

>  <Formula>
C22H17Cl2NO3

>  <Molecular Weight>
414.282000

>  <IUPAC Name>
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl)Cl

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C2=CC=CC=C2)OC(=O)C3=CC=CC=C3Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)

>  <InChI Key>
FVHMFLPNHMJOMS-UHFFFAOYSA-N

