
 CHEMBL301650

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.5285    1.2885    0.6635 C   0  0  0  0  0
   -0.9329    0.8591    0.9750 C   0  0  0  0  0
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    2.9420   -1.4423    1.8371 C   0  0  0  0  0
    3.3303   -1.8974    3.2471 C   0  0  0  0  0
    4.2773   -3.0103    3.2122 N   0  0  0  0  0
    5.6381   -2.7175    3.1505 C   0  0  0  0  0
    6.0654   -1.5691    3.1047 O   0  0  0  0  0
    6.5594   -3.8711    3.1308 C   0  0  0  0  0
    6.0327   -5.1028    3.0942 C   0  0  0  0  0
    4.6860   -5.3007    3.0782 N   0  0  0  0  0
    3.7596   -4.2944    3.1233 C   0  0  0  0  0
    2.5626   -4.5635    3.0739 O   0  0  0  0  0
    8.0231   -3.6321    3.1431 C   0  0  0  0  0
    8.6097   -4.3190    4.1642 F   0  0  0  0  0
    8.5992   -4.1065    2.0040 F   0  0  0  0  0
    8.4279   -2.3486    3.2744 F   0  0  0  0  0
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   -5.5822    1.3001    2.1676 C   0  0  0  0  0
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   -4.5505    1.6966    2.9446 F   0  0  0  0  0
    0.5306    1.8278   -0.2934 H   0  0  0  0  0
    0.8593    2.0208    1.4107 H   0  0  0  0  0
   -1.5660    1.7529    0.9374 H   0  0  0  0  0
   -0.9906    0.4830    2.0032 H   0  0  0  0  0
   -0.4143   -1.8754    0.8704 H   0  0  0  0  0
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    1.6703   -1.6601   -0.5023 H   0  0  0  0  0
    0.9945   -0.3368   -1.3854 H   0  0  0  0  0
    0.9593   -0.7748    2.3781 H   0  0  0  0  0
    2.2140    0.4509    2.5169 H   0  0  0  0  0
    3.8274   -1.0581    1.3153 H   0  0  0  0  0
    2.5959   -2.3166    1.2753 H   0  0  0  0  0
    2.4343   -2.2107    3.7963 H   0  0  0  0  0
    3.7711   -1.0606    3.8013 H   0  0  0  0  0
    6.6505   -5.9969    3.0674 H   0  0  0  0  0
    4.2997   -6.2383    3.0274 H   0  0  0  0  0
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   -5.4263    2.3096    0.2931 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
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 10 16  1  0  0  0
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 11 12  2  0  0  0
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 15 16  1  0  0  0
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 18 21  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301650

>  <PubChem CID>
44298747

>  <Formula>
C20H22F6N4O3

>  <Molecular Weight>
480.411000

>  <IUPAC Name>
3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CN(CCN1CCCN2C(=O)C(=CNC2=O)C(F)(F)F)C3=CC=CC=C3OCC(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C(=O)C(=CNC2=O)C(F)(F)F)C3=CC=CC=C3OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H22F6N4O3/c21-19(22,23)13-33-16-5-2-1-4-15(16)29-10-8-28(9-11-29)6-3-7-30-17(31)14(20(24,25)26)12-27-18(30)32/h1-2,4-5,12H,3,6-11,13H2,(H,27,32)

>  <InChI Key>
CZJQYRRCGRRBAS-UHFFFAOYSA-N

