
 CHEMBL3325847

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.7541    4.8358    3.8120 C   0  0  0  0  0
    2.6174    5.7705    3.5174 C   0  0  0  0  0
    1.3273    5.2826    3.2697 C   0  0  0  0  0
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    1.1032    3.9209    3.2849 O   0  0  0  0  0
    0.3130    3.3973    2.2633 C   0  0  0  0  0
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   -1.2251    1.8137    1.5092 C   0  0  0  0  0
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    0.2721    4.0483    1.0781 N   0  0  0  0  0
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   -3.3707   -0.8329    0.3920 C   0  0  0  0  0
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   -5.1448   -1.1889    2.0695 N   0  0  0  0  0
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   -8.9483   -3.0258    2.9975 C   0  0  0  0  0
   -9.6538   -3.6596    2.3338 N   0  0  0  0  0
   -0.3128    1.6052    3.6998 F   0  0  0  0  0
    3.8831    4.1170    2.9976 H   0  0  0  0  0
    3.5672    4.2989    4.7473 H   0  0  0  0  0
    4.6921    5.3905    3.9242 H   0  0  0  0  0
   -0.7328    5.8713    2.9279 H   0  0  0  0  0
   -0.2127    8.3014    2.9036 H   0  0  0  0  0
    4.2135    9.3270    4.6058 H   0  0  0  0  0
    4.3155   10.8157    3.6282 H   0  0  0  0  0
    4.5829    9.2352    2.8449 H   0  0  0  0  0
   -0.6092    4.0433   -0.7958 H   0  0  0  0  0
   -3.0871    1.2133   -0.0081 H   0  0  0  0  0
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   -4.0392   -0.7989   -0.4781 H   0  0  0  0  0
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   -9.7838   -1.6618    5.2200 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
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 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325847

>  <PubChem CID>
118711214

>  <Formula>
C21H24FN5O6S

>  <Molecular Weight>
493.510000

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

>  <XlogP>
2.2

>  <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)C#N)F

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

>  <InChI Std. ID>
InChI=1S/C21H24FN5O6S/c1-13-15(5-6-16(26-13)34(4,29)30)32-19-17(22)18(24-12-25-19)31-14-7-9-27(10-8-14)20(28)33-21(2,3)11-23/h5-6,12,14H,7-10H2,1-4H3

>  <InChI Key>
JYTQGMVVDLNMCV-UHFFFAOYSA-N

