
 CHEMBL2086650

 59 61  0  0  0  0  0  0  0  0999 V2000
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    2.3785    1.0541   -0.1706 H   0  0  0  0  0
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    2.0199    0.6279    2.3151 H   0  0  0  0  0
    3.1856   -0.3206    3.2227 H   0  0  0  0  0
    2.1295   -1.1255    2.0424 H   0  0  0  0  0
    5.4138   -1.1445    0.2909 H   0  0  0  0  0
    4.1847   -2.1167    1.0818 H   0  0  0  0  0
    5.3472   -1.1795    2.0498 H   0  0  0  0  0
    7.8916    2.6564    0.4857 H   0  0  0  0  0
    7.8059    3.8903    1.7487 H   0  0  0  0  0
    7.8852    4.9719   -0.4344 H   0  0  0  0  0
    6.5026    4.0206   -1.0314 H   0  0  0  0  0
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    3.4631    8.8172   -1.0515 H   0  0  0  0  0
    7.1836    8.0727   -2.9946 H   0  0  0  0  0
    4.3535   11.5052   -3.5059 H   0  0  0  0  0
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    1.3930   10.8662   -2.4881 H   0  0  0  0  0
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   -1.7672    7.7637   -4.0866 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
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  3 35  1  0  0  0
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  3 37  1  0  0  0
  4 38  1  0  0  0
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  4 40  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
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  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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  9 42  1  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086650

>  <PubChem CID>
51029601

>  <Formula>
C21H28N4O5S

>  <Molecular Weight>
448.538000

>  <IUPAC Name>
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C21H28N4O5S/c1-21(2,3)30-20(26)25-11-9-24(10-12-25)19-22-13-17(14-23-19)29-15-16-5-7-18(8-6-16)31(4,27)28/h5-8,13-14H,9-12,15H2,1-4H3

>  <InChI Key>
IUCMLAGMPMOAKS-UHFFFAOYSA-N

