
 CHEMBL3325851

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.9104    4.5855    4.2278 C   0  0  0  0  0
    2.8386    5.5709    3.8675 C   0  0  0  0  0
    1.5669    5.1459    3.4542 C   0  0  0  0  0
    0.5833    6.1217    3.2361 C   0  0  0  0  0
    0.8990    7.4691    3.3536 C   0  0  0  0  0
    2.1903    7.7840    3.7294 C   0  0  0  0  0
    3.1669    6.8826    4.0036 N   0  0  0  0  0
    2.6629    9.4891    3.9043 S   0  0  0  0  0
    2.5899   10.0908    2.5851 O   0  0  0  0  0
    1.8893   10.0308    5.0109 O   0  0  0  0  0
    4.3638    9.4539    4.3957 C   0  0  0  0  0
    1.3181    3.7895    3.3605 O   0  0  0  0  0
    0.4590    3.3438    2.3584 C   0  0  0  0  0
   -0.2074    2.1549    2.5755 C   0  0  0  0  0
   -1.0990    1.7903    1.5865 C   0  0  0  0  0
   -1.2949    2.5235    0.4744 N   0  0  0  0  0
   -0.5567    3.6316    0.3416 C   0  0  0  0  0
    0.3301    4.0812    1.2327 N   0  0  0  0  0
   -1.7979    0.5918    1.7151 O   0  0  0  0  0
   -3.0672    0.6089    1.0188 C   0  0  0  0  0
   -2.9240    0.2813   -0.4750 C   0  0  0  0  0
   -2.8435   -1.2032   -0.7891 C   0  0  0  0  0
   -3.8705   -1.9667   -0.1134 N   0  0  0  0  0
   -3.9150   -1.8080    1.3335 C   0  0  0  0  0
   -4.0528   -0.3365    1.7245 C   0  0  0  0  0
   -4.4543   -3.0179   -0.7993 C   0  0  0  0  0
   -4.3753   -3.1822   -2.0092 O   0  0  0  0  0
   -5.1129   -3.9016    0.0107 O   0  0  0  0  0
   -5.6879   -5.0461   -0.6575 C   0  0  0  0  0
   -5.8494   -6.1634    0.3690 C   0  0  0  0  0
   -7.0319   -4.6900   -1.2909 C   0  0  0  0  0
   -7.8922   -4.2601   -0.3269 F   0  0  0  0  0
   -0.0326    1.4273    3.6874 F   0  0  0  0  0
    4.0988    3.8947    3.3996 H   0  0  0  0  0
    3.6184    4.0206    5.1171 H   0  0  0  0  0
    4.8492    5.1029    4.4514 H   0  0  0  0  0
   -0.4303    5.8457    2.9619 H   0  0  0  0  0
    0.1620    8.2422    3.1608 H   0  0  0  0  0
    4.4572    8.9075    5.3357 H   0  0  0  0  0
    4.6952   10.4852    4.5379 H   0  0  0  0  0
    4.9558    8.9844    3.6067 H   0  0  0  0  0
   -0.6988    4.2171   -0.5606 H   0  0  0  0  0
   -3.4977    1.6140    1.1251 H   0  0  0  0  0
   -2.0370    0.7436   -0.9150 H   0  0  0  0  0
   -3.7939    0.6985   -0.9955 H   0  0  0  0  0
   -2.9091   -1.3346   -1.8764 H   0  0  0  0  0
   -1.8764   -1.6122   -0.4796 H   0  0  0  0  0
   -4.7545   -2.3692    1.7593 H   0  0  0  0  0
   -2.9930   -2.2348    1.7436 H   0  0  0  0  0
   -5.0696   -0.0155    1.4608 H   0  0  0  0  0
   -3.9569   -0.2445    2.8131 H   0  0  0  0  0
   -4.9986   -5.4089   -1.4326 H   0  0  0  0  0
   -6.4974   -5.8538    1.1925 H   0  0  0  0  0
   -4.8805   -6.4235    0.8030 H   0  0  0  0  0
   -6.2716   -7.0589   -0.0933 H   0  0  0  0  0
   -7.4847   -5.5650   -1.7715 H   0  0  0  0  0
   -6.9413   -3.8913   -2.0281 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
 11 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325851

>  <PubChem CID>
118711218

>  <Formula>
C20H24F2N4O6S

>  <Molecular Weight>
486.491000

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

>  <XlogP>
2.6

>  <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)CF)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)CF)F

>  <InChI Std. ID>
InChI=1S/C20H24F2N4O6S/c1-12(10-21)30-20(27)26-8-6-14(7-9-26)31-18-17(22)19(24-11-23-18)32-15-4-5-16(25-13(15)2)33(3,28)29/h4-5,11-12,14H,6-10H2,1-3H3/t12-/m0/s1

>  <InChI Key>
BKEOSKPDNQWDSX-LBPRGKRZSA-N

