
 CHEMBL3326671

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.4162    1.7680    1.5925 C   0  0  0  0  0
    4.5857    1.5754    2.8280 C   0  0  0  0  0
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    0.8921    2.4795    2.0357 N   0  0  0  0  0
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    1.0912   -0.2630   -0.3331 F   0  0  0  0  0
    4.9309    2.4638    0.9021 H   0  0  0  0  0
    5.5724    0.8070    1.0924 H   0  0  0  0  0
    6.3987    2.1799    1.8477 H   0  0  0  0  0
    1.5120    0.6014    3.9150 H   0  0  0  0  0
    2.6558    0.9404    6.0937 H   0  0  0  0  0
    7.4639    1.4088    5.6733 H   0  0  0  0  0
    7.5670    2.3753    7.1692 H   0  0  0  0  0
    6.9977    3.1491    5.6660 H   0  0  0  0  0
   -0.7890    3.6311    2.4092 H   0  0  0  0  0
   -3.0917    0.9006    0.7809 H   0  0  0  0  0
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   -6.4038   -3.7678   -4.7359 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 12  1  0  0  0
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  4 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3326671

>  <PubChem CID>
118711779

>  <Formula>
C21H22F4N4O7S

>  <Molecular Weight>
550.482000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC4(COC4)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)OC4(COC4)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C21H22F4N4O7S/c1-12-14(3-4-15(28-12)37(2,31)32)35-18-16(22)17(26-11-27-18)34-13-5-7-29(8-6-13)19(30)36-20(9-33-10-20)21(23,24)25/h3-4,11,13H,5-10H2,1-2H3

>  <InChI Key>
PMXJGYIIFVVUMX-UHFFFAOYSA-N

