
 CHEMBL1773288

 63 66  0  0  0  0  0  0  0  0999 V2000
    5.8212    1.3554    1.2873 C   0  0  0  0  0
    5.9190    2.6618    1.9844 C   0  0  0  0  0
    6.9508    2.9188    2.7933 N   0  0  0  0  0
    6.7114    4.1696    3.2941 N   0  0  0  0  0
    5.5506    4.7167    2.7484 C   0  0  0  0  0
    5.0278    3.7501    1.9046 C   0  0  0  0  0
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    3.2656    5.2633    1.4204 N   0  0  0  0  0
    3.8693    6.1177    2.2664 C   0  0  0  0  0
    5.0050    5.9340    2.9616 N   0  0  0  0  0
    3.2633    3.1296    0.4052 O   0  0  0  0  0
    2.4721    3.6795   -0.6564 C   0  0  0  0  0
    0.9880    3.6619   -0.2731 C   0  0  0  0  0
    0.1176    4.0607   -1.4608 C   0  0  0  0  0
    0.4095    3.2156   -2.6124 N   0  0  0  0  0
    1.8027    3.1809   -3.0420 C   0  0  0  0  0
    2.7103    2.7883   -1.8836 C   0  0  0  0  0
   -0.6021    2.4659   -3.1876 C   0  0  0  0  0
   -1.7715    2.5223   -2.8293 O   0  0  0  0  0
   -0.1424    1.6296   -4.1557 O   0  0  0  0  0
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   -2.1732    1.1875   -5.4990 C   0  0  0  0  0
   -0.0988   -0.1786   -5.6843 C   0  0  0  0  0
   -1.4691   -0.3662   -3.6139 C   0  0  0  0  0
    7.6163    4.7220    4.2550 C   0  0  0  0  0
    8.7757    3.9988    4.5953 C   0  0  0  0  0
    9.6716    4.4901    5.5491 C   0  0  0  0  0
    9.4136    5.7144    6.1641 C   0  0  0  0  0
    8.2645    6.4404    5.8470 C   0  0  0  0  0
    7.3707    5.9486    4.8877 C   0  0  0  0  0
   10.5231    6.3190    7.4142 S   0  0  0  0  0
    9.7620    7.2010    8.2829 O   0  0  0  0  0
   11.2385    5.1816    7.9544 O   0  0  0  0  0
   11.6723    7.3104    6.4974 C   0  0  0  0  0
    6.7014    0.7319    1.4755 H   0  0  0  0  0
    5.7377    1.5020    0.2058 H   0  0  0  0  0
    4.9387    0.8069    1.6321 H   0  0  0  0  0
    3.3771    7.0762    2.4051 H   0  0  0  0  0
    2.7891    4.6991   -0.9177 H   0  0  0  0  0
    0.8010    4.3342    0.5717 H   0  0  0  0  0
    0.7123    2.6573    0.0739 H   0  0  0  0  0
   -0.9378    3.9969   -1.1799 H   0  0  0  0  0
    0.3179    5.0980   -1.7538 H   0  0  0  0  0
    1.9550    2.4928   -3.8779 H   0  0  0  0  0
    2.0565    4.1856   -3.3997 H   0  0  0  0  0
    2.5371    1.7383   -1.6123 H   0  0  0  0  0
    3.7625    2.8509   -2.1877 H   0  0  0  0  0
   -2.8878    1.7028   -4.8510 H   0  0  0  0  0
   -2.7236    0.4044   -6.0329 H   0  0  0  0  0
   -1.8221    1.9239   -6.2299 H   0  0  0  0  0
    0.7873   -0.5687   -5.1697 H   0  0  0  0  0
    0.2704    0.4763   -6.4822 H   0  0  0  0  0
   -0.6287   -1.0191   -6.1456 H   0  0  0  0  0
   -0.6195   -0.7128   -3.0139 H   0  0  0  0  0
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    8.9933    3.0375    4.1310 H   0  0  0  0  0
   10.5503    3.9045    5.8105 H   0  0  0  0  0
    8.0418    7.3807    6.3506 H   0  0  0  0  0
    6.4824    6.5384    4.6823 H   0  0  0  0  0
   12.1747    6.6828    5.7592 H   0  0  0  0  0
   12.4049    7.7148    7.1998 H   0  0  0  0  0
   11.1339    8.1267    6.0128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
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 20 21  1  0  0  0
 21 24  1  0  0  0
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 24 54  1  0  0  0
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 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773288

>  <PubChem CID>
11190983

>  <Formula>
C23H29N5O5S

>  <Molecular Weight>
487.575000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NN(C2=C1C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=NN(C2=C1C(=NC=N2)OC3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H29N5O5S/c1-15-19-20(28(26-15)16-6-8-18(9-7-16)34(5,30)31)24-14-25-21(19)32-17-10-12-27(13-11-17)22(29)33-23(2,3)4/h6-9,14,17H,10-13H2,1-5H3

>  <InChI Key>
AHNQYAZOPGIERI-UHFFFAOYSA-N

