
 CHEMBL3326669

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.2827   -0.0288   -1.1437 C   0  0  0  0  0
    4.5991    1.2269   -0.3831 C   0  0  0  0  0
    3.6842    1.7711    0.5288 C   0  0  0  0  0
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    5.8350    1.7548   -0.5927 N   0  0  0  0  0
    7.7664    3.5321   -0.1680 S   0  0  0  0  0
    7.5709    4.8233   -0.8047 O   0  0  0  0  0
    8.5153    3.4239    1.0725 O   0  0  0  0  0
    8.5212    2.4504   -1.3509 C   0  0  0  0  0
    2.4725    1.1413    0.7045 O   0  0  0  0  0
    1.3165    1.9163    0.7912 C   0  0  0  0  0
    0.1764    1.2827    1.2363 C   0  0  0  0  0
   -0.9426    2.0788    1.3454 C   0  0  0  0  0
   -0.9608    3.3860    1.0148 N   0  0  0  0  0
    0.1938    3.8879    0.5552 C   0  0  0  0  0
    1.3446    3.2158    0.4192 N   0  0  0  0  0
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   -5.6668    1.3919    2.0147 N   0  0  0  0  0
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   -9.6233    0.9434   -0.0332 C   0  0  0  0  0
    0.1650   -0.0163    1.5656 F   0  0  0  0  0
    3.2787    0.0129   -1.5752 H   0  0  0  0  0
    4.3572   -0.8939   -0.4773 H   0  0  0  0  0
    4.9930   -0.1690   -1.9657 H   0  0  0  0  0
    3.4243    3.2998    2.0453 H   0  0  0  0  0
    5.6611    4.3107    1.6512 H   0  0  0  0  0
    8.5998    1.4486   -0.9250 H   0  0  0  0  0
    9.5206    2.8353   -1.5673 H   0  0  0  0  0
    7.9269    2.4445   -2.2667 H   0  0  0  0  0
    0.1972    4.9345    0.2680 H   0  0  0  0  0
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   -4.5611    1.5958    0.2792 H   0  0  0  0  0
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   -4.3026   -0.1610    2.1513 H   0  0  0  0  0
   -4.2317    2.0662    4.2640 H   0  0  0  0  0
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   -8.8564    0.7081   -0.7775 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
  8 10  2  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3326669

>  <PubChem CID>
118711777

>  <Formula>
C20H23FN4O7S

>  <Molecular Weight>
482.483000

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

>  <XlogP>
1.5

>  <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)OC4COC4)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC4COC4)F

>  <InChI Std. ID>
InChI=1S/C20H23FN4O7S/c1-12-15(3-4-16(24-12)33(2,27)28)32-19-17(21)18(22-11-23-19)30-13-5-7-25(8-6-13)20(26)31-14-9-29-10-14/h3-4,11,13-14H,5-10H2,1-2H3

>  <InChI Key>
IQPVRLQWKHOOJZ-UHFFFAOYSA-N

