
 CHEMBL3326666

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.8453    2.1777   -0.9032 C   0  0  0  0  0
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    0.7086   -0.0922    1.1056 F   0  0  0  0  0
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    8.4796    4.2944    0.8467 H   0  0  0  0  0
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    7.6592    5.6775    0.0348 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 37  1  0  0  0
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  2  7  1  0  0  0
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  3 12  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3326666

>  <PubChem CID>
118711775

>  <Formula>
C20H22F4N4O6S

>  <Molecular Weight>
522.472000

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

>  <XlogP>
3.4

>  <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(F)(F)F)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)O[C@@H](C)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C20H22F4N4O6S/c1-11-14(4-5-15(27-11)35(3,30)31)34-18-16(21)17(25-10-26-18)33-13-6-8-28(9-7-13)19(29)32-12(2)20(22,23)24/h4-5,10,12-13H,6-9H2,1-3H3/t12-/m0/s1

>  <InChI Key>
LDCKFNQAGLBTSF-LBPRGKRZSA-N

