
 CHEMBL3325848

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.9798    5.4740   -0.3709 C   0  0  0  0  0
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    2.3097    0.8227   -1.6125 N   0  0  0  0  0
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   -8.6630   -5.2851   -1.6516 F   0  0  0  0  0
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    2.5293    5.5466    0.6247 H   0  0  0  0  0
    2.1913    5.3420   -1.1172 H   0  0  0  0  0
    3.4874    6.4215   -0.5809 H   0  0  0  0  0
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    6.5799    1.5417   -0.1308 H   0  0  0  0  0
    7.6617    4.6453   -2.6787 H   0  0  0  0  0
    9.0027    5.5338   -1.9042 H   0  0  0  0  0
    7.3223    6.0819   -1.6507 H   0  0  0  0  0
    2.2162   -0.9152   -2.7383 H   0  0  0  0  0
   -2.2738    1.4149    0.2057 H   0  0  0  0  0
   -4.0146    1.5370   -1.5715 H   0  0  0  0  0
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   -7.2063   -4.8394   -0.3780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 40  1  0  0  0
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 12 13  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325848

>  <PubChem CID>
118711215

>  <Formula>
C21H26F2N4O6S

>  <Molecular Weight>
500.518000

>  <IUPAC Name>
(1-fluoro-2-methylpropan-2-yl) 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>
11

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

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

>  <InChI Std. ID>
InChI=1S/C21H26F2N4O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(23)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-22/h5-6,12,14H,7-11H2,1-4H3

>  <InChI Key>
TVSIXBJHCVIUCO-UHFFFAOYSA-N

