
 CHEMBL3326681

 56 58  0  0  0  0  0  0  0  0999 V2000
   11.5650   -2.7901   -3.4833 C   0  0  0  0  0
   10.7825   -1.5574   -3.0526 C   0  0  0  0  0
    9.4751   -1.4076   -3.8272 C   0  0  0  0  0
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    9.0268    0.5098   -2.3954 O   0  0  0  0  0
    7.4187    0.0714   -3.9829 N   0  0  0  0  0
    7.1212   -0.4592   -5.3128 C   0  0  0  0  0
    5.6263   -0.5295   -5.5947 C   0  0  0  0  0
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    5.2248    1.2401   -3.8872 C   0  0  0  0  0
    6.7242    1.3030   -3.6122 C   0  0  0  0  0
    5.3802    1.8417   -6.2031 O   0  0  0  0  0
    4.6416    1.9645   -7.3641 C   0  0  0  0  0
    4.1053    0.8536   -7.9106 N   0  0  0  0  0
    3.4505    1.0282   -9.0678 C   0  0  0  0  0
    3.2664    2.1952   -9.6987 N   0  0  0  0  0
    3.8064    3.2770   -9.0931 C   0  0  0  0  0
    4.5448    3.2136   -7.9333 C   0  0  0  0  0
    5.0927    4.3013   -7.3749 F   0  0  0  0  0
    3.6533    4.5257   -9.6814 O   0  0  0  0  0
    2.4777    4.7905  -10.3483 C   0  0  0  0  0
    2.5314    5.6018  -11.4905 C   0  0  0  0  0
    1.4224    5.9754  -12.1836 N   0  0  0  0  0
    0.2347    5.5264  -11.7032 C   0  0  0  0  0
    0.0749    4.7391  -10.5764 C   0  0  0  0  0
    1.2240    4.3778   -9.8813 C   0  0  0  0  0
   -1.2013    6.0468  -12.6137 S   0  0  0  0  0
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   -1.9731    6.9073  -11.7321 O   0  0  0  0  0
   -0.5884    7.0447  -13.9430 C   0  0  0  0  0
    3.8445    6.1138  -12.0086 C   0  0  0  0  0
    9.7852   -1.2996   -5.1562 F   0  0  0  0  0
    8.7597   -2.5667   -3.7037 F   0  0  0  0  0
   12.5211   -2.8354   -2.9522 H   0  0  0  0  0
   11.7745   -2.7726   -4.5574 H   0  0  0  0  0
   11.0093   -3.7055   -3.2560 H   0  0  0  0  0
   11.4072   -0.6712   -3.2154 H   0  0  0  0  0
   10.5810   -1.6285   -1.9777 H   0  0  0  0  0
    7.5320   -1.4647   -5.4255 H   0  0  0  0  0
    7.6266    0.1857   -6.0413 H   0  0  0  0  0
    5.4872   -0.8498   -6.6317 H   0  0  0  0  0
    5.1781   -1.3019   -4.9567 H   0  0  0  0  0
    3.8337    0.6798   -5.4062 H   0  0  0  0  0
    4.7890    2.2275   -3.6945 H   0  0  0  0  0
    4.7601    0.5318   -3.1899 H   0  0  0  0  0
    7.1896    2.1229   -4.1724 H   0  0  0  0  0
    6.8786    1.5131   -2.5475 H   0  0  0  0  0
    3.0290    0.1433   -9.5338 H   0  0  0  0  0
   -0.9090    4.4247  -10.2445 H   0  0  0  0  0
    1.1283    3.7785   -8.9807 H   0  0  0  0  0
   -0.0608    7.9079  -13.5332 H   0  0  0  0  0
   -1.4456    7.3851  -14.5289 H   0  0  0  0  0
    0.0688    6.4429  -14.5733 H   0  0  0  0  0
    4.3465    6.7161  -11.2449 H   0  0  0  0  0
    3.6933    6.7467  -12.8895 H   0  0  0  0  0
    4.4908    5.2795  -12.2977 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 33  1  0  0  0
  3 32  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 43  1  0  0  0
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 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326681

>  <PubChem CID>
118711790

>  <Formula>
C20H23F3N4O5S

>  <Molecular Weight>
488.482000

>  <IUPAC Name>
2,2-difluoro-1-[4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidin-1-yl]butan-1-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C(=O)N1CCC(CC1)OC2=NC=NC(=C2F)OC3=C(N=C(C=C3)S(=O)(=O)C)C)(F)F

>  <Isomeric SMILES>
CCC(C(=O)N1CCC(CC1)OC2=NC=NC(=C2F)OC3=C(N=C(C=C3)S(=O)(=O)C)C)(F)F

>  <InChI Std. ID>
InChI=1S/C20H23F3N4O5S/c1-4-20(22,23)19(28)27-9-7-13(8-10-27)31-17-16(21)18(25-11-24-17)32-14-5-6-15(26-12(14)2)33(3,29)30/h5-6,11,13H,4,7-10H2,1-3H3

>  <InChI Key>
JVWMXWNWWQUOMO-UHFFFAOYSA-N

