
 CHEMBL3669050

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.5067   -0.4062   -3.9351 C   0  0  0  0  0
    1.2000   -0.6274   -2.5835 C   0  0  0  0  0
    0.9657   -2.0397   -1.9887 C   0  0  0  0  0
    1.7514   -3.1006   -2.7693 C   0  0  0  0  0
    3.2339   -2.7402   -2.8006 C   0  0  0  0  0
    3.4647   -1.3399   -3.3701 C   0  0  0  0  0
    2.6467   -0.3333   -2.6802 N   0  0  0  0  0
    3.0559    0.9801   -2.4072 C   0  0  0  0  0
    2.2932    1.8566   -2.0044 O   0  0  0  0  0
    4.5000    1.3182   -2.4352 C   0  0  0  0  0
    5.3062    0.6146   -1.5174 C   0  0  0  0  0
    6.6441    0.9580   -1.3236 C   0  0  0  0  0
    7.1837    2.0370   -2.0133 C   0  0  0  0  0
    6.3889    2.7684   -2.8970 C   0  0  0  0  0
    5.0403    2.4163   -3.1246 C   0  0  0  0  0
    4.3003    3.2016   -4.0497 N   0  0  0  0  0
    4.8033    4.3838   -4.5297 N   0  0  0  0  0
    3.8167    4.8186   -5.3134 C   0  0  0  0  0
    2.7964    3.8692   -5.3551 C   0  0  0  0  0
    3.1259    2.8114   -4.6114 N   0  0  0  0  0
   -0.4173   -2.4065   -2.0210 O   0  0  0  0  0
   -1.1149   -2.0092   -0.9019 C   0  0  0  0  0
   -2.4026   -1.7023   -1.1060 N   0  0  0  0  0
   -3.1092   -1.3455   -0.0133 C   0  0  0  0  0
   -2.5808   -1.3033    1.2572 C   0  0  0  0  0
   -1.2568   -1.6646    1.3515 C   0  0  0  0  0
   -0.5059   -2.0273    0.2942 N   0  0  0  0  0
   -3.3625   -0.9009    2.4522 C   0  0  0  0  0
   -3.4181   -1.8831    3.3931 F   0  0  0  0  0
   -2.8324    0.1838    3.0804 F   0  0  0  0  0
   -4.6550   -0.5770    2.1752 F   0  0  0  0  0
    0.7086    0.6023   -4.3119 H   0  0  0  0  0
   -0.5782   -0.5179   -3.8462 H   0  0  0  0  0
    0.8558   -1.1108   -4.6961 H   0  0  0  0  0
    0.7431    0.0888   -1.8894 H   0  0  0  0  0
    1.3782   -2.0584   -0.9707 H   0  0  0  0  0
    1.6123   -4.0812   -2.2973 H   0  0  0  0  0
    1.3579   -3.2048   -3.7874 H   0  0  0  0  0
    3.6316   -2.7851   -1.7782 H   0  0  0  0  0
    3.7842   -3.4813   -3.3903 H   0  0  0  0  0
    4.5283   -1.1016   -3.3200 H   0  0  0  0  0
    3.1943   -1.3140   -4.4316 H   0  0  0  0  0
    4.8780   -0.1905   -0.9234 H   0  0  0  0  0
    7.2527    0.4036   -0.6143 H   0  0  0  0  0
    8.2207    2.3238   -1.8545 H   0  0  0  0  0
    6.8397    3.6170   -3.4118 H   0  0  0  0  0
    3.8975    5.7773   -5.8072 H   0  0  0  0  0
    1.8568    3.8889   -5.8885 H   0  0  0  0  0
   -4.1481   -1.0877   -0.2081 H   0  0  0  0  0
   -0.7362   -1.6759    2.3068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3669050

>  <PubChem CID>
90404845

>  <Formula>
C20H19F3N6O2

>  <Molecular Weight>
432.407000

>  <IUPAC Name>
[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H19F3N6O2/c1-13-17(31-19-24-11-14(12-25-19)20(21,22)23)7-4-10-28(13)18(30)15-5-2-3-6-16(15)29-26-8-9-27-29/h2-3,5-6,8-9,11-13,17H,4,7,10H2,1H3/t13-,17+/m0/s1

>  <InChI Key>
FTQQHPMQVXWTDW-SUMWQHHRSA-N

