
 CHEMBL2086660

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0007   -0.5076    0.2757 C   0  0  0  0  0
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    4.5619    1.5074    0.5151 N   0  0  0  0  0
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    3.8857    2.9981   -1.1735 N   0  0  0  0  0
    6.6640    4.5178    0.5736 O   0  0  0  0  0
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    7.5563    5.8282    2.4148 C   0  0  0  0  0
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    8.3965    8.3019    3.4119 C   0  0  0  0  0
    7.4850    8.2581    2.3556 C   0  0  0  0  0
    7.0581    7.0216    1.8690 C   0  0  0  0  0
    8.9620    9.8719    4.0194 S   0  0  0  0  0
   10.2548    9.6587    4.6420 O   0  0  0  0  0
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    1.4427   -5.3488   -2.9067 C   0  0  0  0  0
    0.4502    0.3299    0.7192 H   0  0  0  0  0
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    0.5169   -0.7496   -0.6746 H   0  0  0  0  0
    2.8326    0.0472    1.1351 H   0  0  0  0  0
    3.1306   -2.2326    0.0857 H   0  0  0  0  0
    4.3837   -1.0944   -0.3945 H   0  0  0  0  0
    4.3132   -0.0243   -2.6383 H   0  0  0  0  0
    3.0252   -0.4681   -3.7650 H   0  0  0  0  0
    2.5421    1.7790   -2.7703 H   0  0  0  0  0
    1.3175    0.6173   -2.3277 H   0  0  0  0  0
    6.2105    1.9871    1.6195 H   0  0  0  0  0
    4.9574    4.7463   -1.3796 H   0  0  0  0  0
    7.8672    3.7373    2.0483 H   0  0  0  0  0
    6.2253    4.2058    2.6039 H   0  0  0  0  0
    8.8582    4.9818    3.9290 H   0  0  0  0  0
    9.6230    7.1581    4.7840 H   0  0  0  0  0
    7.1068    9.1724    1.9031 H   0  0  0  0  0
    6.3372    6.9958    1.0534 H   0  0  0  0  0
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    7.8261    9.4789    6.0588 H   0  0  0  0  0
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    0.8193   -6.2422   -3.0196 H   0  0  0  0  0
    2.4815   -5.6648   -2.7591 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
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086660

>  <PubChem CID>
51029876

>  <Formula>
C22H30N4O5S

>  <Molecular Weight>
462.565000

>  <IUPAC Name>
tert-butyl (3R)-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-/m1/s1

>  <InChI Key>
LMLPLWPZYOTASZ-MRXNPFEDSA-N

