
 CHEMBL3325846

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.4640    4.8417   -0.5079 C   0  0  0  0  0
    3.5002    5.4847    0.4475 C   0  0  0  0  0
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    1.9813    3.6459    0.2024 O   0  0  0  0  0
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   -6.3916   -5.2122   -3.1698 C   0  0  0  0  0
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    1.0713    1.0755   -0.0900 F   0  0  0  0  0
    3.9686    4.5946   -1.4513 H   0  0  0  0  0
    4.8796    3.9313   -0.0637 H   0  0  0  0  0
    5.2957    5.5185   -0.7317 H   0  0  0  0  0
    0.5542    4.9961    2.0776 H   0  0  0  0  0
    1.2290    7.1808    3.0436 H   0  0  0  0  0
    5.8453    8.3416    2.0921 H   0  0  0  0  0
    5.5020   10.0861    2.2343 H   0  0  0  0  0
    5.0291    9.2202    0.7481 H   0  0  0  0  0
   -2.0702    5.0272   -0.9524 H   0  0  0  0  0
   -3.1380    1.2496    0.4812 H   0  0  0  0  0
   -3.7403    1.6745   -2.0068 H   0  0  0  0  0
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   -4.8797   -7.2254   -1.9473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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
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  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
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  8 10  2  0  0  0
  8  9  2  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325846

>  <PubChem CID>
118711213

>  <Formula>
C21H24F4N4O6S

>  <Molecular Weight>
536.499000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <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)(F)F)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)(F)F)F

>  <InChI Std. ID>
InChI=1S/C21H24F4N4O6S/c1-12-14(5-6-15(28-12)36(4,31)32)34-18-16(22)17(26-11-27-18)33-13-7-9-29(10-8-13)19(30)35-20(2,3)21(23,24)25/h5-6,11,13H,7-10H2,1-4H3

>  <InChI Key>
DALQKCVRGANGDS-UHFFFAOYSA-N

