
 CHEMBL112991

 62 65  0  0  0  0  0  0  0  0999 V2000
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    7.9878    8.2318    0.9073 H   0  0  0  0  0
    5.9932    8.8279   -1.0260 H   0  0  0  0  0
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   14.4197    6.9159   -8.9980 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL112991

>  <PubChem CID>
9851817

>  <Formula>
C28H22Cl2F3N3O3S

>  <Molecular Weight>
608.457000

>  <IUPAC Name>
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2S1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(F)(F)F)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2S1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C28H22Cl2F3N3O3S/c1-16-35-27-22(4-3-5-23(27)40-16)39-15-19-20(29)11-12-21(26(19)30)36(2)25(38)14-34-24(37)13-8-17-6-9-18(10-7-17)28(31,32)33/h3-13H,14-15H2,1-2H3,(H,34,37)/b13-8+

>  <InChI Key>
ACAUQEGNMPUJPW-MDWZMJQESA-N

