
 CHEMBL3326687

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.1817    5.6407   -0.0101 C   0  0  0  0  0
    3.6101    4.5545    0.9330 C   0  0  0  0  0
    3.0180    3.2867    0.8919 C   0  0  0  0  0
    3.5261    2.2812    1.7222 C   0  0  0  0  0
    4.5637    2.5692    2.6012 C   0  0  0  0  0
    5.0597    3.8612    2.5965 C   0  0  0  0  0
    4.6094    4.8672    1.8012 N   0  0  0  0  0
    6.3728    4.3310    3.7065 S   0  0  0  0  0
    6.5168    3.2663    4.6855 O   0  0  0  0  0
    7.5113    4.7514    2.9087 O   0  0  0  0  0
    5.7218    5.7378    4.5657 C   0  0  0  0  0
    2.0163    3.0352   -0.0181 O   0  0  0  0  0
    0.8626    2.4166    0.4585 C   0  0  0  0  0
    0.0632    1.7754   -0.4626 C   0  0  0  0  0
   -1.0802    1.2010    0.0435 C   0  0  0  0  0
   -1.4072    1.2258    1.3533 N   0  0  0  0  0
   -0.5629    1.8861    2.1564 C   0  0  0  0  0
    0.5609    2.5047    1.7749 N   0  0  0  0  0
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   -4.1829    0.5784   -1.6259 C   0  0  0  0  0
   -4.1205   -0.6554   -2.5171 C   0  0  0  0  0
   -4.3817   -1.8835   -1.7659 N   0  0  0  0  0
   -3.5297   -2.0721   -0.5950 C   0  0  0  0  0
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   -4.8859   -3.0535   -2.3888 C   0  0  0  0  0
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   -6.5378   -1.8865   -3.8605 N   0  0  0  0  0
   -7.1705   -2.3315   -5.0014 C   0  0  0  0  0
   -6.8284   -3.5763   -5.3685 N   0  0  0  0  0
   -5.9247   -3.9735   -4.3807 O   0  0  0  0  0
   -8.1627   -1.4915   -5.7630 C   0  0  0  0  0
   -8.0373   -0.0070   -5.4083 C   0  0  0  0  0
   -8.0331   -1.6619   -7.2778 C   0  0  0  0  0
   -9.4399   -1.8653   -5.4282 F   0  0  0  0  0
    0.3742    1.7267   -1.7650 F   0  0  0  0  0
    2.1294    5.8942    0.1475 H   0  0  0  0  0
    3.3279    5.3209   -1.0469 H   0  0  0  0  0
    3.7774    6.5468    0.1452 H   0  0  0  0  0
    3.1151    1.2761    1.6928 H   0  0  0  0  0
    4.9637    1.8080    3.2621 H   0  0  0  0  0
    5.5244    6.5423    3.8563 H   0  0  0  0  0
    6.4700    6.0626    5.2929 H   0  0  0  0  0
    4.8086    5.4426    5.0868 H   0  0  0  0  0
   -0.8126    1.9213    3.2121 H   0  0  0  0  0
   -3.5282    1.3016    0.2570 H   0  0  0  0  0
   -3.8908    1.4550   -2.2161 H   0  0  0  0  0
   -5.2185    0.7292   -1.2965 H   0  0  0  0  0
   -4.8119   -0.5191   -3.3464 H   0  0  0  0  0
   -3.1258   -0.7615   -2.9667 H   0  0  0  0  0
   -3.8539   -2.9561   -0.0336 H   0  0  0  0  0
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   -8.2307    0.1573   -4.3420 H   0  0  0  0  0
   -8.7789    0.5870   -5.9535 H   0  0  0  0  0
   -7.0401    0.3832   -5.6400 H   0  0  0  0  0
   -8.2353   -2.6966   -7.5763 H   0  0  0  0  0
   -7.0335   -1.3898   -7.6335 H   0  0  0  0  0
   -8.7691   -1.0408   -7.8007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  5  6  1  0  0  0
  5 42  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 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
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 30 31  2  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 33 36  1  0  0  0
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 34 56  1  0  0  0
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 34 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326687

>  <PubChem CID>
118711796

>  <Formula>
C22H24F2N6O6S

>  <Molecular Weight>
538.527000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4=NC(=NO4)C(C)(C)F)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4=NC(=NO4)C(C)(C)F)F

>  <InChI Std. ID>
InChI=1S/C22H24F2N6O6S/c1-12-14(5-6-15(27-12)37(4,32)33)35-18-16(23)17(25-11-26-18)34-13-7-9-30(10-8-13)20(31)19-28-21(29-36-19)22(2,3)24/h5-6,11,13H,7-10H2,1-4H3

>  <InChI Key>
ABRLPETXYAPFLZ-UHFFFAOYSA-N

