
 CHEMBL1951024

 60 62  0  0  0  0  0  0  0  0999 V2000
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    4.5598   -1.1084    0.7748 C   0  0  0  0  0
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    5.1732    3.2548    0.2672 O   0  0  0  0  0
    3.0641    3.7613    1.7230 C   0  0  0  0  0
    6.3781   -1.7647   -0.1672 H   0  0  0  0  0
    5.0892   -2.9632   -0.1991 H   0  0  0  0  0
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    3.3061    4.8228    1.8095 H   0  0  0  0  0
    2.5569    3.4287    2.6305 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 11 12  2  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951024

>  <PubChem CID>
57392379

>  <Formula>
C21H28N4O6S

>  <Molecular Weight>
464.537000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC=C1OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC(=NC=C1OC2=C(C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)C)C)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H28N4O6S/c1-13(2)29-21(26)25-8-6-16(7-9-25)30-19-15(4)20(24-12-23-19)31-17-11-22-18(10-14(17)3)32(5,27)28/h10-13,16H,6-9H2,1-5H3

>  <InChI Key>
OXQHYPOOQFVCIO-UHFFFAOYSA-N

