
 CHEMBL3326680

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8046    0.5579    0.4525 C   0  0  0  0  0
    4.7690    1.8752    1.1717 C   0  0  0  0  0
    3.5656    2.3891    1.6767 C   0  0  0  0  0
    3.6042    3.5881    2.3979 C   0  0  0  0  0
    4.8081    4.2661    2.5485 C   0  0  0  0  0
    5.9359    3.6910    1.9905 C   0  0  0  0  0
    5.9621    2.5137    1.3140 N   0  0  0  0  0
    7.5082    4.5010    2.1770 S   0  0  0  0  0
    7.4492    5.7293    1.4028 O   0  0  0  0  0
    7.7989    4.5367    3.6001 O   0  0  0  0  0
    8.6950    3.4324    1.4112 C   0  0  0  0  0
    2.4171    1.6421    1.5335 O   0  0  0  0  0
    1.2263    2.3017    1.2408 C   0  0  0  0  0
    0.0533    1.6506    1.5580 C   0  0  0  0  0
   -1.1060    2.3203    1.2312 C   0  0  0  0  0
   -1.1182    3.5416    0.6567 N   0  0  0  0  0
    0.0804    4.0714    0.3760 C   0  0  0  0  0
    1.2676    3.5053    0.6260 N   0  0  0  0  0
   -2.3122    1.7174    1.5478 O   0  0  0  0  0
   -3.4436    2.2397    0.8297 C   0  0  0  0  0
   -4.4402    1.1029    0.5962 C   0  0  0  0  0
   -5.1097    0.6347    1.8809 C   0  0  0  0  0
   -5.6554    1.7249    2.6851 N   0  0  0  0  0
   -4.7799    2.8771    2.8931 C   0  0  0  0  0
   -4.1277    3.3668    1.6051 C   0  0  0  0  0
   -6.6603    1.3735    3.6079 C   0  0  0  0  0
   -7.2818    0.3105    3.4894 O   0  0  0  0  0
   -6.9878    2.3609    4.7567 C   0  0  0  0  0
   -7.8470    1.7143    5.8278 C   0  0  0  0  0
   -5.8581    2.8238    5.3764 F   0  0  0  0  0
   -7.6368    3.4709    4.2944 F   0  0  0  0  0
    0.0440    0.4431    2.1391 F   0  0  0  0  0
    4.1551    0.5836   -0.4274 H   0  0  0  0  0
    4.4832   -0.2469    1.1208 H   0  0  0  0  0
    5.8211    0.3283    0.1151 H   0  0  0  0  0
    2.7047    4.0035    2.8424 H   0  0  0  0  0
    4.8641    5.2058    3.0881 H   0  0  0  0  0
    8.6907    2.4655    1.9176 H   0  0  0  0  0
    9.6791    3.8955    1.5169 H   0  0  0  0  0
    8.4542    3.3252    0.3522 H   0  0  0  0  0
    0.0889    5.0498   -0.0934 H   0  0  0  0  0
   -3.1413    2.5945   -0.1646 H   0  0  0  0  0
   -3.9333    0.2479    0.1332 H   0  0  0  0  0
   -5.2129    1.4462   -0.1029 H   0  0  0  0  0
   -5.9038   -0.0751    1.6228 H   0  0  0  0  0
   -4.3944    0.0963    2.5144 H   0  0  0  0  0
   -5.3543    3.7058    3.3173 H   0  0  0  0  0
   -4.0202    2.5846    3.6271 H   0  0  0  0  0
   -4.8974    3.8167    0.9652 H   0  0  0  0  0
   -3.4140    4.1579    1.8586 H   0  0  0  0  0
   -8.8205    1.4084    5.4332 H   0  0  0  0  0
   -8.0223    2.4179    6.6479 H   0  0  0  0  0
   -7.3456    0.8357    6.2488 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  1  0  0  0
  5 37  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 38  1  0  0  0
 11 39  1  0  0  0
 11 40  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 32  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 41  1  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326680

>  <PubChem CID>
118711788

>  <Formula>
C19H21F3N4O5S

>  <Molecular Weight>
474.455000

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

>  <XlogP>
2.5

>  <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)C(C)(F)F)F

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

>  <InChI Std. ID>
InChI=1S/C19H21F3N4O5S/c1-11-13(4-5-14(25-11)32(3,28)29)31-17-15(20)16(23-10-24-17)30-12-6-8-26(9-7-12)18(27)19(2,21)22/h4-5,10,12H,6-9H2,1-3H3

>  <InChI Key>
GCORBEQESKBQPR-UHFFFAOYSA-N

