
 CHEMBL2205616

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.1475   -1.3579   -0.1112 C   0  0  0  0  0
   -3.9330   -0.4373   -0.2370 C   0  0  0  0  0
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   -1.2413   -2.4135    1.1399 C   0  0  0  0  0
   -0.3686   -1.5585    0.9640 O   0  0  0  0  0
   -0.8322   -3.7485    1.5978 C   0  0  0  0  0
    0.2056   -3.8711    2.5240 C   0  0  0  0  0
    0.3422   -5.4434    3.1478 S   0  0  0  0  0
   -0.7515   -6.0486    2.0064 C   0  0  0  0  0
   -1.2180   -5.0663    1.1506 C   0  0  0  0  0
   -1.9966   -5.4989   -0.0524 C   0  0  0  0  0
   -2.6959   -6.8307    0.2545 C   0  0  0  0  0
   -1.7272   -7.8023    0.6821 O   0  0  0  0  0
   -1.1367   -7.4941    1.9617 C   0  0  0  0  0
    1.0564   -2.8478    2.9286 N   0  0  0  0  0
    2.1321   -2.9245    3.7929 C   0  0  0  0  0
    2.4888   -3.8937    4.4574 O   0  0  0  0  0
    2.9140   -1.6598    3.9225 C   0  0  0  0  0
    2.2289   -0.4321    3.9882 C   0  0  0  0  0
    2.9326    0.7630    4.1360 C   0  0  0  0  0
    4.3194    0.7393    4.2418 C   0  0  0  0  0
    5.0102   -0.4731    4.1757 C   0  0  0  0  0
    4.3179   -1.6809    4.0193 C   0  0  0  0  0
    4.9821   -2.8512    3.7556 O   0  0  0  0  0
    5.9723   -3.2417    4.6960 C   0  0  0  0  0
    5.4440   -3.4388    5.9239 F   0  0  0  0  0
    6.5322   -4.3964    4.2779 F   0  0  0  0  0
    6.9688   -2.3289    4.7872 F   0  0  0  0  0
   -5.7743   -1.0251    0.7259 H   0  0  0  0  0
   -5.7592   -1.2856   -1.0182 H   0  0  0  0  0
   -4.2600    0.6071   -0.2527 H   0  0  0  0  0
   -3.4310   -0.6352   -1.1922 H   0  0  0  0  0
   -2.0535   -0.0277    0.7347 H   0  0  0  0  0
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   -4.2426   -2.5570    2.2185 H   0  0  0  0  0
   -4.2416   -3.1767   -0.7937 H   0  0  0  0  0
   -5.6083   -3.4331    0.2924 H   0  0  0  0  0
   -2.7115   -4.7548   -0.3961 H   0  0  0  0  0
   -1.2781   -5.6559   -0.8680 H   0  0  0  0  0
   -3.4683   -6.7195    1.0259 H   0  0  0  0  0
   -3.1766   -7.2156   -0.6497 H   0  0  0  0  0
   -0.2699   -8.1501    2.0909 H   0  0  0  0  0
   -1.8680   -7.7215    2.7450 H   0  0  0  0  0
    0.9379   -1.9899    2.3880 H   0  0  0  0  0
    1.1422   -0.3919    3.9341 H   0  0  0  0  0
    2.4008    1.7092    4.1673 H   0  0  0  0  0
    4.8719    1.6708    4.3515 H   0  0  0  0  0
    6.0966   -0.4347    4.1996 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
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 18 19  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2205616

>  <PubChem CID>
71463048

>  <Formula>
C21H21F3N2O4S

>  <Molecular Weight>
454.464000

>  <IUPAC Name>
N-[3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethoxy)benzamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCN(CC1)C(=O)C2=C(SC3=C2CCOC3)NC(=O)C4=CC=CC=C4OC(F)(F)F

>  <Isomeric SMILES>
C1CCN(CC1)C(=O)C2=C(SC3=C2CCOC3)NC(=O)C4=CC=CC=C4OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H21F3N2O4S/c22-21(23,24)30-15-7-3-2-6-13(15)18(27)25-19-17(14-8-11-29-12-16(14)31-19)20(28)26-9-4-1-5-10-26/h2-3,6-7H,1,4-5,8-12H2,(H,25,27)

>  <InChI Key>
BKNFVLJTRIWUGZ-UHFFFAOYSA-N

