
 CHEMBL3326685

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.2174   -0.6116    2.9034 C   0  0  0  0  0
    4.3397    0.6908    2.1657 C   0  0  0  0  0
    3.3852    1.0729    1.2151 C   0  0  0  0  0
    3.5937    2.2542    0.4935 C   0  0  0  0  0
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    5.5838    2.5908    1.7348 C   0  0  0  0  0
    5.4287    1.4513    2.4591 N   0  0  0  0  0
    7.0397    3.5335    2.1429 S   0  0  0  0  0
    8.2038    2.7357    1.8016 O   0  0  0  0  0
    6.8698    4.8625    1.5765 O   0  0  0  0  0
    6.9610    3.7098    3.9041 C   0  0  0  0  0
    2.3241    0.2357    0.9508 O   0  0  0  0  0
    1.0680    0.8223    0.8336 C   0  0  0  0  0
    0.1621    0.2224   -0.0122 C   0  0  0  0  0
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    0.7895    1.9221    1.5706 N   0  0  0  0  0
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   -3.3646    0.5391   -0.6391 C   0  0  0  0  0
   -4.2020    0.5321   -1.9187 C   0  0  0  0  0
   -4.1726   -0.8171   -2.6273 C   0  0  0  0  0
   -4.3934   -1.9631   -1.7484 N   0  0  0  0  0
   -3.7357   -1.9359   -0.4410 C   0  0  0  0  0
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   -3.1951   -4.6152   -1.0784 N   0  0  0  0  0
   -3.1133   -5.9767   -0.8478 O   0  0  0  0  0
   -4.1432   -6.5549   -1.5251 C   0  0  0  0  0
   -4.8991   -5.6812   -2.1522 N   0  0  0  0  0
   -4.2644   -8.0346   -1.4366 C   0  0  0  0  0
   -2.9047   -8.7195   -1.5908 C   0  0  0  0  0
   -4.9217   -8.4315   -0.1159 C   0  0  0  0  0
    0.4611   -0.8788   -0.7139 F   0  0  0  0  0
    4.2204   -1.4483    2.1974 H   0  0  0  0  0
    3.2952   -0.6349    3.4912 H   0  0  0  0  0
    5.0608   -0.7501    3.5884 H   0  0  0  0  0
    2.8953    2.5682   -0.2770 H   0  0  0  0  0
    4.8879    3.9596    0.2151 H   0  0  0  0  0
    6.0323    4.2205    4.1677 H   0  0  0  0  0
    7.8142    4.3158    4.2185 H   0  0  0  0  0
    7.0144    2.7269    4.3742 H   0  0  0  0  0
   -0.6758    3.3324    1.9646 H   0  0  0  0  0
   -3.5244    1.5090   -0.1544 H   0  0  0  0  0
   -3.8369    1.3005   -2.6101 H   0  0  0  0  0
   -5.2403    0.7834   -1.6678 H   0  0  0  0  0
   -4.9183   -0.8114   -3.4304 H   0  0  0  0  0
   -3.1968   -0.9693   -3.1054 H   0  0  0  0  0
   -4.1887   -2.6971    0.2032 H   0  0  0  0  0
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   -3.0151   -9.8087   -1.5839 H   0  0  0  0  0
   -4.3355   -8.0884    0.7441 H   0  0  0  0  0
   -5.0262   -9.5190   -0.0429 H   0  0  0  0  0
   -5.9216   -7.9906   -0.0303 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  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 40  1  0  0  0
  5  6  1  0  0  0
  5 41  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 42  1  0  0  0
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 31 32  2  0  0  0
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 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326685

>  <PubChem CID>
118711794

>  <Formula>
C22H25FN6O6S

>  <Molecular Weight>
520.536000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4=NOC(=N4)C(C)C)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4=NOC(=N4)C(C)C)F

>  <InChI Std. ID>
InChI=1S/C22H25FN6O6S/c1-12(2)19-27-18(28-35-19)22(30)29-9-7-14(8-10-29)33-20-17(23)21(25-11-24-20)34-15-5-6-16(26-13(15)3)36(4,31)32/h5-6,11-12,14H,7-10H2,1-4H3

>  <InChI Key>
BXAHBPJBHXQXPU-UHFFFAOYSA-N

