
 CHEMBL1773277

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.6731   -0.4966   -1.6062 C   0  0  0  0  0
    3.1787   -0.5199   -1.8946 C   0  0  0  0  0
    3.9303   -1.4649   -0.9516 C   0  0  0  0  0
    3.3837   -0.9991   -3.3397 C   0  0  0  0  0
    3.7672    0.8064   -1.8520 O   0  0  0  0  0
    3.6849    1.5630   -0.7278 C   0  0  0  0  0
    3.1043    1.2214    0.2957 O   0  0  0  0  0
    4.3437    2.7868   -0.8583 N   0  0  0  0  0
    5.4107    2.9485   -1.8455 C   0  0  0  0  0
    5.7504    4.4049   -2.1360 C   0  0  0  0  0
    5.9099    5.2494   -0.8729 C   0  0  0  0  0
    4.6844    5.0759    0.0283 C   0  0  0  0  0
    4.4127    3.6117    0.3377 C   0  0  0  0  0
    7.1072    4.9257   -0.0991 N   0  0  0  0  0
    8.3157    5.5118   -0.4385 C   0  0  0  0  0
    8.4997    6.0665   -1.6560 N   0  0  0  0  0
    9.6840    6.6397   -1.9338 C   0  0  0  0  0
   10.7398    6.7880   -1.1205 N   0  0  0  0  0
   10.5198    6.2588    0.1014 C   0  0  0  0  0
    9.3697    5.5867    0.4811 C   0  0  0  0  0
    9.6073    5.1928    1.8069 C   0  0  0  0  0
   10.8078    5.5619    2.2537 N   0  0  0  0  0
   11.3427    6.2945    1.2277 N   0  0  0  0  0
   12.5704    6.9998    1.4283 C   0  0  0  0  0
   13.2573    6.8544    2.6484 C   0  0  0  0  0
   14.4402    7.5605    2.8900 C   0  0  0  0  0
   14.9373    8.4188    1.9100 C   0  0  0  0  0
   14.2609    8.5858    0.7005 C   0  0  0  0  0
   13.0845    7.8709    0.4578 C   0  0  0  0  0
   16.4250    9.3447    2.1987 S   0  0  0  0  0
   16.1229   10.7313    1.9010 O   0  0  0  0  0
   16.9480    8.9533    3.4941 O   0  0  0  0  0
   17.5485    8.7379    0.9672 C   0  0  0  0  0
    1.1712    0.2640   -2.2144 H   0  0  0  0  0
    1.4534   -0.2605   -0.5611 H   0  0  0  0  0
    1.2150   -1.4692   -1.8153 H   0  0  0  0  0
    3.7974   -1.1845    0.0979 H   0  0  0  0  0
    5.0086   -1.4326   -1.1479 H   0  0  0  0  0
    3.5873   -2.4983   -1.0654 H   0  0  0  0  0
    2.8658   -0.3388   -4.0453 H   0  0  0  0  0
    3.0104   -2.0184   -3.4854 H   0  0  0  0  0
    4.4444   -0.9754   -3.6144 H   0  0  0  0  0
    5.1328    2.4585   -2.7857 H   0  0  0  0  0
    6.2907    2.4215   -1.4597 H   0  0  0  0  0
    6.6459    4.4524   -2.7654 H   0  0  0  0  0
    4.9318    4.8363   -2.7278 H   0  0  0  0  0
    5.9448    6.3098   -1.1581 H   0  0  0  0  0
    4.8124    5.6308    0.9659 H   0  0  0  0  0
    3.8087    5.5015   -0.4782 H   0  0  0  0  0
    5.1943    3.1923    0.9826 H   0  0  0  0  0
    3.4700    3.5349    0.8928 H   0  0  0  0  0
    7.2073    3.9715    0.2285 H   0  0  0  0  0
    9.7960    7.0346   -2.9392 H   0  0  0  0  0
    8.9454    4.6528    2.4722 H   0  0  0  0  0
   12.8764    6.1998    3.4316 H   0  0  0  0  0
   14.9485    7.4433    3.8451 H   0  0  0  0  0
   14.6236    9.2841   -0.0508 H   0  0  0  0  0
   12.5839    8.0451   -0.4893 H   0  0  0  0  0
   17.6769    7.6620    1.1002 H   0  0  0  0  0
   18.5053    9.2465    1.1039 H   0  0  0  0  0
   17.1532    8.9630   -0.0250 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
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 10 46  1  0  0  0
 11 12  1  0  0  0
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 27 30  1  0  0  0
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 28 57  1  0  0  0
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 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773277

>  <PubChem CID>
11751802

>  <Formula>
C22H28N6O4S

>  <Molecular Weight>
472.564000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)NC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)NC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H28N6O4S/c1-22(2,3)32-21(29)27-11-9-15(10-12-27)26-19-18-13-25-28(20(18)24-14-23-19)16-5-7-17(8-6-16)33(4,30)31/h5-8,13-15H,9-12H2,1-4H3,(H,23,24,26)

>  <InChI Key>
OBHZOKPGFQXCPV-UHFFFAOYSA-N

