
 CHEMBL3326688

 61 64  0  0  0  0  0  0  0  0999 V2000
    0.4744    5.4459    4.3851 C   0  0  0  0  0
    0.0684    6.2077    3.1296 C   0  0  0  0  0
    1.0446    6.0377    2.0063 C   0  0  0  0  0
    2.3744    6.3946    2.1075 C   0  0  0  0  0
    3.2809    6.2244    1.1261 N   0  0  0  0  0
    2.8211    5.7062   -0.0290 C   0  0  0  0  0
    1.5344    5.3502   -0.2430 N   0  0  0  0  0
    0.6797    5.5219    0.7809 C   0  0  0  0  0
    3.7993    5.3670   -1.1421 C   0  0  0  0  0
    3.3762    4.6925   -2.0896 O   0  0  0  0  0
    5.1657    5.7577   -1.1122 N   0  0  0  0  0
    6.0723    4.9273   -1.8990 C   0  0  0  0  0
    7.2744    5.6976   -2.4143 C   0  0  0  0  0
    8.0309    6.4039   -1.2867 C   0  0  0  0  0
    7.0500    7.2862   -0.5088 C   0  0  0  0  0
    5.7900    6.5471   -0.0515 C   0  0  0  0  0
    8.6526    5.4916   -0.3614 O   0  0  0  0  0
    9.9323    5.1218   -0.7378 C   0  0  0  0  0
   10.1745    4.9350   -2.0517 N   0  0  0  0  0
   11.4040    4.5180   -2.3751 C   0  0  0  0  0
   12.4076    4.3078   -1.5186 N   0  0  0  0  0
   12.1277    4.5430   -0.2140 C   0  0  0  0  0
   10.8790    4.9123    0.2418 C   0  0  0  0  0
   10.6217    5.1072    1.5419 F   0  0  0  0  0
   13.1466    4.4077    0.7271 O   0  0  0  0  0
   14.4450    4.6063    0.3023 C   0  0  0  0  0
   15.4622    3.7948    0.8214 C   0  0  0  0  0
   16.7663    3.9240    0.4522 N   0  0  0  0  0
   17.0591    4.9306   -0.4110 C   0  0  0  0  0
   16.1331    5.8137   -0.9371 C   0  0  0  0  0
   14.8048    5.6459   -0.5641 C   0  0  0  0  0
   18.7874    5.0826   -0.8298 S   0  0  0  0  0
   18.9512    6.3311   -1.5564 O   0  0  0  0  0
   19.5858    4.8192    0.3540 O   0  0  0  0  0
   19.0400    3.7674   -1.9907 C   0  0  0  0  0
   15.1688    2.7626    1.8718 C   0  0  0  0  0
   -0.2888    5.5619    5.1611 H   0  0  0  0  0
    1.4216    5.8147    4.7923 H   0  0  0  0  0
    0.5912    4.3766    4.1783 H   0  0  0  0  0
   -0.0313    7.2753    3.3576 H   0  0  0  0  0
   -0.9250    5.8609    2.8189 H   0  0  0  0  0
    2.7724    6.8359    3.0178 H   0  0  0  0  0
   -0.3409    5.2088    0.5744 H   0  0  0  0  0
    5.5531    4.4834   -2.7553 H   0  0  0  0  0
    6.3890    4.0971   -1.2560 H   0  0  0  0  0
    7.9158    4.9996   -2.9588 H   0  0  0  0  0
    6.9353    6.4500   -3.1379 H   0  0  0  0  0
    8.7928    7.0720   -1.7124 H   0  0  0  0  0
    7.5428    7.7180    0.3704 H   0  0  0  0  0
    6.7465    8.1207   -1.1544 H   0  0  0  0  0
    6.0158    5.8700    0.7792 H   0  0  0  0  0
    5.0935    7.3134    0.2967 H   0  0  0  0  0
   11.6059    4.3471   -3.4270 H   0  0  0  0  0
   16.4246    6.6088   -1.6154 H   0  0  0  0  0
   14.0591    6.3314   -0.9566 H   0  0  0  0  0
   18.8468    2.8104   -1.5042 H   0  0  0  0  0
   20.0772    3.8117   -2.3301 H   0  0  0  0  0
   18.3708    3.9146   -2.8418 H   0  0  0  0  0
   14.4083    2.0586    1.5231 H   0  0  0  0  0
   14.8200    3.2517    2.7873 H   0  0  0  0  0
   16.0712    2.1938    2.1196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 16  1  0  0  0
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 31 55  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 56  1  0  0  0
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 35 58  1  0  0  0
 36 59  1  0  0  0
 36 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326688

>  <PubChem CID>
118711797

>  <Formula>
C23H25FN6O5S

>  <Molecular Weight>
516.548000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC1=CN=C(N=C1)C(=O)N2CCC(CC2)OC3=NC=NC(=C3F)OC4=C(N=C(C=C4)S(=O)(=O)C)C

>  <Isomeric SMILES>
CCC1=CN=C(N=C1)C(=O)N2CCC(CC2)OC3=NC=NC(=C3F)OC4=C(N=C(C=C4)S(=O)(=O)C)C

>  <InChI Std. ID>
InChI=1S/C23H25FN6O5S/c1-4-15-11-25-20(26-12-15)23(31)30-9-7-16(8-10-30)34-21-19(24)22(28-13-27-21)35-17-5-6-18(29-14(17)2)36(3,32)33/h5-6,11-13,16H,4,7-10H2,1-3H3

>  <InChI Key>
RHFPXTMUONBOGE-UHFFFAOYSA-N

