
 CHEMBL3326668

 61 64  0  0  0  0  0  0  0  0999 V2000
    6.9757    0.7323   -1.2570 C   0  0  0  0  0
    5.7515    1.6313   -1.1820 C   0  0  0  0  0
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    3.5356   -4.8041    5.4393 N   0  0  0  0  0
    2.6280   -5.6178    5.9933 C   0  0  0  0  0
    1.7515   -5.2788    6.9450 N   0  0  0  0  0
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    7.2404    0.5386   -2.3012 H   0  0  0  0  0
    6.7863   -0.2337   -0.7776 H   0  0  0  0  0
    7.8359    1.1925   -0.7612 H   0  0  0  0  0
    4.8977    1.1151   -1.6353 H   0  0  0  0  0
    5.9343    2.5234   -1.7937 H   0  0  0  0  0
    6.2622    4.0993    0.0404 H   0  0  0  0  0
    6.0878    3.5192    1.7546 H   0  0  0  0  0
    3.6746    2.9440    1.3096 H   0  0  0  0  0
    3.8525    3.5091   -0.4061 H   0  0  0  0  0
    3.0456   -1.9994    1.5835 H   0  0  0  0  0
    3.0323   -1.4247    3.2491 H   0  0  0  0  0
    3.3332   -3.8786    3.1107 H   0  0  0  0  0
    4.7569   -3.6869    2.0909 H   0  0  0  0  0
    5.5723   -4.0671    4.3758 H   0  0  0  0  0
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   -1.9140   -3.1953    7.9081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  3  5  1  0  0  0
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  4 40  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
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  9 14  1  0  0  0
  9 10  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326668

>  <PubChem CID>
118711776

>  <Formula>
C22H27FN4O6S

>  <Molecular Weight>
494.538000

>  <IUPAC Name>
(1-ethylcyclopropyl) 4-[5-fluoro-6-(2-methyl-6-methylsulfonylpyridin-3-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1(CC1)OC(=O)N2CCC(CC2)OC3=NC=NC(=C3F)OC4=C(N=C(C=C4)S(=O)(=O)C)C

>  <Isomeric SMILES>
CCC1(CC1)OC(=O)N2CCC(CC2)OC3=NC=NC(=C3F)OC4=C(N=C(C=C4)S(=O)(=O)C)C

>  <InChI Std. ID>
InChI=1S/C22H27FN4O6S/c1-4-22(9-10-22)33-21(28)27-11-7-15(8-12-27)31-19-18(23)20(25-13-24-19)32-16-5-6-17(26-14(16)2)34(3,29)30/h5-6,13,15H,4,7-12H2,1-3H3

>  <InChI Key>
QERCQWHYIRCFHH-UHFFFAOYSA-N

