
 CHEMBL1773279

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.4241    8.6361    0.2161 C   0  0  0  0  0
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    2.8290   -0.0703    0.4548 C   0  0  0  0  0
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   -0.8271    9.9799   -1.9914 H   0  0  0  0  0
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    2.1695   10.4439   -2.1600 H   0  0  0  0  0
    1.2317    4.3479   -3.0536 H   0  0  0  0  0
    2.2263    4.0549   -1.6363 H   0  0  0  0  0
    3.0607    2.6897   -3.5058 H   0  0  0  0  0
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    5.3605    3.6039   -3.8515 H   0  0  0  0  0
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    4.7108    5.8848   -4.3421 H   0  0  0  0  0
    4.1754    6.3721   -1.3770 H   0  0  0  0  0
    3.9083    7.4510   -2.7395 H   0  0  0  0  0
    4.4054    4.1381   -0.9831 H   0  0  0  0  0
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   -2.6043   -5.1169    1.3664 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
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  4 42  1  0  0  0
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  5  6  1  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773279

>  <PubChem CID>
53630395

>  <Formula>
C24H32N6O4S

>  <Molecular Weight>
500.618000

>  <IUPAC Name>
tert-butyl 4-[[methyl-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CN(C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CN(C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H32N6O4S/c1-24(2,3)34-23(31)29-12-10-17(11-13-29)15-28(4)21-20-14-27-30(22(20)26-16-25-21)18-6-8-19(9-7-18)35(5,32)33/h6-9,14,16-17H,10-13,15H2,1-5H3

>  <InChI Key>
QNAOVZXVOZZSTA-UHFFFAOYSA-N

