
 CHEMBL3326689

 55 58  0  0  0  0  0  0  0  0999 V2000
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    4.7691    1.3082    0.1811 C   0  0  0  0  0
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    2.4870    1.2263    0.8645 O   0  0  0  0  0
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  -11.7004    1.1621    1.5091 Cl  0  0  0  0  0
    0.2396    0.1114    1.9198 F   0  0  0  0  0
    3.7659    0.2942   -1.4219 H   0  0  0  0  0
    4.2920   -0.7635   -0.0815 H   0  0  0  0  0
    5.4727   -0.1379   -1.2445 H   0  0  0  0  0
    3.2112    3.3681    2.3962 H   0  0  0  0  0
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  3 12  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3326689

>  <PubChem CID>
118711798

>  <Formula>
C21H20ClFN6O5S

>  <Molecular Weight>
522.936000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C21H20ClFN6O5S/c1-12-15(3-4-16(28-12)35(2,31)32)34-20-17(23)19(26-11-27-20)33-14-5-7-29(8-6-14)21(30)18-24-9-13(22)10-25-18/h3-4,9-11,14H,5-8H2,1-2H3

>  <InChI Key>
BPXJSGIERMPYKH-UHFFFAOYSA-N

