
 CHEMBL16986

 52 55  0  0  0  0  0  0  0  0999 V2000
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    0.7323   -1.5838    7.1548 F   0  0  0  0  0
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   -4.2753   -2.2091    1.9393 C   0  0  0  0  0
   -3.7089   -4.1331    3.7458 Cl  0  0  0  0  0
   -7.2893   -1.0930   -0.3538 S   0  0  0  0  0
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   -5.8573    0.8753   -1.3873 O   0  0  0  0  0
    0.5291    2.2989   -1.7044 H   0  0  0  0  0
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    5.2685   -1.2997    5.0596 H   0  0  0  0  0
    4.7232   -0.6931    2.7270 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 36  1  0  0  0
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  2 38  1  0  0  0
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  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL16986

>  <PubChem CID>
44271202

>  <Formula>
C22H18ClF4N3O3S

>  <Molecular Weight>
515.908000

>  <IUPAC Name>
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1C(=O)NC2=CC(=C(C=C2)F)C(F)(F)F)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)NC2=CC(=C(C=C2)F)C(F)(F)F)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O

>  <InChI Std. ID>
InChI=1S/C22H18ClF4N3O3S/c23-13-1-4-18-17(9-13)30(21(33)34-18)11-19(31)29-7-5-12(6-8-29)20(32)28-14-2-3-16(24)15(10-14)22(25,26)27/h1-4,9-10,12H,5-8,11H2,(H,28,32)

>  <InChI Key>
BLHGNTABHNCNRQ-UHFFFAOYSA-N

