
 CHEMBL3326682

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.3196    3.4213   -0.2724 C   0  0  0  0  0
    3.9947    4.1604    0.9938 C   0  0  0  0  0
    2.8040    3.9101    1.6894 C   0  0  0  0  0
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   -5.5576   -3.5471    1.9490 F   0  0  0  0  0
    0.3505    0.7288    1.2946 F   0  0  0  0  0
    3.5537    3.6113   -1.0308 H   0  0  0  0  0
    4.3841    2.3459   -0.0812 H   0  0  0  0  0
    5.2828    3.7501   -0.6775 H   0  0  0  0  0
    1.6758    4.4231    3.4697 H   0  0  0  0  0
    3.2911    6.1510    4.2063 H   0  0  0  0  0
    7.1961    5.1385    3.7865 H   0  0  0  0  0
    8.1496    6.6077    3.4414 H   0  0  0  0  0
    7.5687    5.5972    2.0878 H   0  0  0  0  0
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  1  2  1  0  0  0
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  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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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3326682

>  <PubChem CID>
118711791

>  <Formula>
C21H24F2N4O5S

>  <Molecular Weight>
482.503000

>  <IUPAC Name>
(1-fluorocyclobutyl)-[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>
10

>  <Canonical SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4(CCC4)F)F

>  <Isomeric SMILES>
CC1=C(C=CC(=N1)S(=O)(=O)C)OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)C4(CCC4)F)F

>  <InChI Std. ID>
InChI=1S/C21H24F2N4O5S/c1-13-15(4-5-16(26-13)33(2,29)30)32-19-17(22)18(24-12-25-19)31-14-6-10-27(11-7-14)20(28)21(23)8-3-9-21/h4-5,12,14H,3,6-11H2,1-2H3

>  <InChI Key>
USJBZXQTBYDIJL-UHFFFAOYSA-N

