
 CHEMBL186333

 51 54  0  0  0  0  0  0  0  0999 V2000
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    2.8847   -2.4916   -1.9306 C   0  0  0  0  0
    6.4852   -2.8358   -2.5497 O   0  0  0  0  0
    7.3255   -2.7268   -1.3829 C   0  0  0  0  0
    6.5872   -2.5087   -0.1615 O   0  0  0  0  0
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   -8.8077   -3.1570    3.0346 F   0  0  0  0  0
   -8.4038   -1.3989    4.2700 F   0  0  0  0  0
    0.5379    1.2931   -1.7616 H   0  0  0  0  0
    1.1644    2.4068   -0.5481 H   0  0  0  0  0
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    7.9065   -3.6504   -1.2804 H   0  0  0  0  0
    8.0193   -1.8902   -1.5262 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
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  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL186333

>  <PubChem CID>
44397425

>  <Formula>
C21H21F3N2O4

>  <Molecular Weight>
422.404000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-(trifluoromethoxy)benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(CN(C1)CC2=CC3=C(C=C2)OCO3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F

>  <Isomeric SMILES>
C1CC(CN(C1)CC2=CC3=C(C=C2)OCO3)NC(=O)C4=CC(=CC=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H21F3N2O4/c22-21(23,24)30-17-5-1-3-15(10-17)20(27)25-16-4-2-8-26(12-16)11-14-6-7-18-19(9-14)29-13-28-18/h1,3,5-7,9-10,16H,2,4,8,11-13H2,(H,25,27)

>  <InChI Key>
MGFAGHHUZJKCJS-UHFFFAOYSA-N

