
 CHEMBL2086659

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0469   -0.5008    0.3223 C   0  0  0  0  0
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    1.5220   -5.2170   -3.1296 C   0  0  0  0  0
    0.4830    0.3193    0.7807 H   0  0  0  0  0
    0.9850   -1.3666    0.9888 H   0  0  0  0  0
    0.5394   -0.7598   -0.6131 H   0  0  0  0  0
    2.8878    0.1363    1.1126 H   0  0  0  0  0
    3.2088   -2.1590    0.0686 H   0  0  0  0  0
    4.4299   -0.9810   -0.4131 H   0  0  0  0  0
    4.2938    0.1116   -2.6373 H   0  0  0  0  0
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    2.3873    1.7883   -2.8117 H   0  0  0  0  0
    1.2577    0.5538   -2.3265 H   0  0  0  0  0
    6.0955    2.5174    1.4883 H   0  0  0  0  0
    4.6061    4.8376   -1.7676 H   0  0  0  0  0
    7.2836    6.6377    0.0579 H   0  0  0  0  0
    5.7171    6.4175   -0.6917 H   0  0  0  0  0
    6.1938    6.9941   -3.0225 H   0  0  0  0  0
    7.4658    6.6342   -5.0999 H   0  0  0  0  0
   10.1454    3.9716   -3.0000 H   0  0  0  0  0
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    0.9134   -6.1152   -3.2763 H   0  0  0  0  0
    2.5793   -5.5052   -3.1455 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
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  2  7  1  0  0  0
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  3 37  1  0  0  0
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  6 41  1  0  0  0
  6 42  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2086659

>  <PubChem CID>
58190405

>  <Formula>
C22H30N4O5S

>  <Molecular Weight>
462.565000

>  <IUPAC Name>
tert-butyl (3S)-3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C2=NC=C(C=N2)OCC3=CC=C(C=C3)S(=O)(=O)C)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C22H30N4O5S/c1-16-14-25(21(27)31-22(2,3)4)10-11-26(16)20-23-12-18(13-24-20)30-15-17-6-8-19(9-7-17)32(5,28)29/h6-9,12-13,16H,10-11,14-15H2,1-5H3/t16-/m0/s1

>  <InChI Key>
LMLPLWPZYOTASZ-INIZCTEOSA-N

