
 CHEMBL3325844

 60 62  0  0  0  0  0  0  0  0999 V2000
    5.1857    2.5873    1.7429 C   0  0  0  0  0
    4.3452    2.5342    2.9856 C   0  0  0  0  0
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    0.5909    2.8777    2.0734 N   0  0  0  0  0
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   -6.9019   -5.0080   -2.3122 C   0  0  0  0  0
    1.1908   -0.0049   -0.0478 F   0  0  0  0  0
    4.6720    3.1392    0.9505 H   0  0  0  0  0
    5.4083    1.5729    1.3970 H   0  0  0  0  0
    6.1381    3.0910    1.9415 H   0  0  0  0  0
    1.3609    1.4468    4.2045 H   0  0  0  0  0
    2.3980    2.3037    6.2917 H   0  0  0  0  0
    7.1385    3.2572    5.8300 H   0  0  0  0  0
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    6.4627    4.8943    5.4989 H   0  0  0  0  0
   -1.2096    3.8835    2.2608 H   0  0  0  0  0
   -3.2092    1.0449    0.5423 H   0  0  0  0  0
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   -4.5355   -0.2944   -3.2405 H   0  0  0  0  0
   -2.8149   -0.5949   -3.0126 H   0  0  0  0  0
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   -7.3218   -4.1682   -2.8737 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3325844

>  <PubChem CID>
86709924

>  <Formula>
C21H27FN4O6S

>  <Molecular Weight>
482.527000

>  <IUPAC Name>
tert-butyl 4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)(C)C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)(C)C)F

>  <InChI Std. ID>
InChI=1S/C21H27FN4O6S/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3

>  <InChI Key>
HYPHBLWZNULUJZ-UHFFFAOYSA-N

