
 CHEMBL3326683

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.1926    2.5024   -3.8934 C   0  0  0  0  0
    3.1183    3.0902   -4.7616 C   0  0  0  0  0
    1.7625    2.8863   -4.4631 C   0  0  0  0  0
    0.7995    3.4049   -5.3413 C   0  0  0  0  0
    1.2002    4.1591   -6.4360 C   0  0  0  0  0
    2.5598    4.3351   -6.6228 C   0  0  0  0  0
    3.5340    3.8182   -5.8308 N   0  0  0  0  0
    3.1257    5.3090   -7.9984 S   0  0  0  0  0
    2.7462    4.5978   -9.2041 O   0  0  0  0  0
    2.6715    6.6683   -7.7701 O   0  0  0  0  0
    4.8935    5.3004   -7.8937 C   0  0  0  0  0
    1.4370    2.1176   -3.3686 O   0  0  0  0  0
    0.3024    2.4749   -2.6524 C   0  0  0  0  0
   -0.4839    1.4592   -2.1634 C   0  0  0  0  0
   -1.6398    1.8631   -1.5364 C   0  0  0  0  0
   -1.9774    3.1552   -1.3484 N   0  0  0  0  0
   -1.1056    4.0594   -1.8176 C   0  0  0  0  0
    0.0310    3.7880   -2.4723 N   0  0  0  0  0
   -2.4717    0.8787   -1.0443 O   0  0  0  0  0
   -3.8705    1.2017   -1.0822 C   0  0  0  0  0
   -4.4443    0.9093   -2.4702 C   0  0  0  0  0
   -4.3277   -0.5732   -2.8252 C   0  0  0  0  0
   -4.9063   -1.4405   -1.7969 N   0  0  0  0  0
   -4.4976   -1.1552   -0.4188 C   0  0  0  0  0
   -4.5881    0.3235   -0.0588 C   0  0  0  0  0
   -5.3486   -2.7441   -2.0394 C   0  0  0  0  0
   -5.4792   -3.5613   -1.1227 O   0  0  0  0  0
   -5.6496   -3.1668   -3.4787 C   0  0  0  0  0
   -4.4597   -3.9359   -4.0753 C   0  0  0  0  0
   -5.0515   -5.2070   -4.6764 C   0  0  0  0  0
   -6.2361   -5.5115   -3.7778 C   0  0  0  0  0
   -6.8413   -4.1397   -3.5331 C   0  0  0  0  0
   -0.1816    0.1672   -2.3485 F   0  0  0  0  0
    4.0862    1.4145   -3.8378 H   0  0  0  0  0
    4.1426    2.9254   -2.8857 H   0  0  0  0  0
    5.1837    2.7206   -4.3052 H   0  0  0  0  0
   -0.2597    3.2405   -5.1750 H   0  0  0  0  0
    0.4772    4.5944   -7.1175 H   0  0  0  0  0
    5.2028    5.7440   -6.9447 H   0  0  0  0  0
    5.2797    5.9016   -8.7204 H   0  0  0  0  0
    5.2556    4.2752   -7.9867 H   0  0  0  0  0
   -1.3473    5.1060   -1.6615 H   0  0  0  0  0
   -4.0572    2.2459   -0.8031 H   0  0  0  0  0
   -3.9235    1.4987   -3.2341 H   0  0  0  0  0
   -5.5004    1.2073   -2.4937 H   0  0  0  0  0
   -4.8075   -0.7263   -3.7916 H   0  0  0  0  0
   -3.2777   -0.8649   -2.9432 H   0  0  0  0  0
   -5.1232   -1.7186    0.2828 H   0  0  0  0  0
   -3.4709   -1.5217   -0.3006 H   0  0  0  0  0
   -5.6433    0.6201   -0.0050 H   0  0  0  0  0
   -4.1528    0.4723    0.9361 H   0  0  0  0  0
   -5.9170   -2.3054   -4.0923 H   0  0  0  0  0
   -3.7249   -4.2011   -3.3051 H   0  0  0  0  0
   -3.9335   -3.3489   -4.8344 H   0  0  0  0  0
   -5.3937   -5.0156   -5.7000 H   0  0  0  0  0
   -4.3312   -6.0301   -4.7072 H   0  0  0  0  0
   -6.9479   -6.1993   -4.2435 H   0  0  0  0  0
   -5.8974   -5.9541   -2.8336 H   0  0  0  0  0
   -7.4820   -3.8717   -4.3833 H   0  0  0  0  0
   -7.4701   -4.1228   -2.6376 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 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326683

>  <PubChem CID>
118711792

>  <Formula>
C22H27FN4O5S

>  <Molecular Weight>
478.539000

>  <IUPAC Name>
cyclopentyl-[4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidin-1-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4CCCC4)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4CCCC4)F

>  <InChI Std. ID>
InChI=1S/C22H27FN4O5S/c1-14-17(7-8-18(26-14)33(2,29)30)32-21-19(23)20(24-13-25-21)31-16-9-11-27(12-10-16)22(28)15-5-3-4-6-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3

>  <InChI Key>
XYFBZUYLBDVJFL-UHFFFAOYSA-N

