
 CHEMBL3325845

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7400    3.4901    1.2252 C   0  0  0  0  0
    3.9284    4.4267    2.0731 C   0  0  0  0  0
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    0.2600    3.9917    1.1831 N   0  0  0  0  0
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   -6.6418   -5.0549   -1.9594 C   0  0  0  0  0
    0.6953    0.5248    2.1621 F   0  0  0  0  0
    4.1913    3.2153    0.3185 H   0  0  0  0  0
    4.9830    2.5866    1.7915 H   0  0  0  0  0
    5.6800    3.9607    0.9197 H   0  0  0  0  0
    0.9833    4.6931    3.7576 H   0  0  0  0  0
    2.0298    6.8678    4.3599 H   0  0  0  0  0
    6.7405    7.0591    3.3230 H   0  0  0  0  0
    6.7168    8.8338    3.1349 H   0  0  0  0  0
    6.1121    7.8054    1.8072 H   0  0  0  0  0
   -1.4721    4.8210    0.4078 H   0  0  0  0  0
   -3.6946    1.5914    1.3025 H   0  0  0  0  0
   -2.8105    1.2453   -1.1104 H   0  0  0  0  0
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   -2.1473   -1.1265   -1.0015 H   0  0  0  0  0
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   -7.3383   -4.2105   -1.8982 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
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  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
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  6  8  1  0  0  0
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  8 10  2  0  0  0
  8  9  2  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3325845

>  <PubChem CID>
118711212

>  <Formula>
C21H25FN4O6S

>  <Molecular Weight>
480.511000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC4CCC4)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC4CCC4)F

>  <InChI Std. ID>
InChI=1S/C21H25FN4O6S/c1-13-16(6-7-17(25-13)33(2,28)29)32-20-18(22)19(23-12-24-20)30-15-8-10-26(11-9-15)21(27)31-14-4-3-5-14/h6-7,12,14-15H,3-5,8-11H2,1-2H3

>  <InChI Key>
WEZSJMODUHEZCP-UHFFFAOYSA-N

