
 CHEMBL1773285

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.0750    0.7101   -2.8853 C   0  0  0  0  0
    2.6030    0.6102   -2.8651 C   0  0  0  0  0
    3.0995   -0.4036   -1.8313 C   0  0  0  0  0
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    2.9734    2.6491   -1.5638 C   0  0  0  0  0
    2.0804    2.4083   -0.7655 O   0  0  0  0  0
    3.8309    3.7457   -1.4470 N   0  0  0  0  0
    5.1428    3.6891   -2.0734 C   0  0  0  0  0
    5.8124    5.0532   -2.1673 C   0  0  0  0  0
    5.8029    5.8139   -0.8374 C   0  0  0  0  0
    4.3742    5.8719   -0.2937 C   0  0  0  0  0
    3.6926    4.5145   -0.2217 C   0  0  0  0  0
    7.0120    5.1424    0.3096 S   0  0  0  0  0
    6.5076    3.9066    0.8751 O   0  0  0  0  0
    8.3110    5.1692   -0.3402 O   0  0  0  0  0
    7.1241    6.2896    1.6534 C   0  0  0  0  0
    6.3942    7.4235    1.5285 N   0  0  0  0  0
    6.4603    8.3053    2.5350 C   0  0  0  0  0
    7.1801    8.2051    3.6583 N   0  0  0  0  0
    7.9050    7.0664    3.7329 C   0  0  0  0  0
    7.9149    6.0707    2.7702 C   0  0  0  0  0
    8.7849    5.0928    3.2662 C   0  0  0  0  0
    9.3110    5.4227    4.4458 N   0  0  0  0  0
    8.7770    6.6495    4.7400 N   0  0  0  0  0
    9.1625    7.3292    5.9361 C   0  0  0  0  0
    8.6529    8.5938    6.2645 C   0  0  0  0  0
    9.0616    9.2428    7.4340 C   0  0  0  0  0
    9.9814    8.6286    8.2818 C   0  0  0  0  0
   10.4858    7.3617    7.9834 C   0  0  0  0  0
   10.0799    6.7175    6.8094 C   0  0  0  0  0
   10.5020    9.4568    9.7626 S   0  0  0  0  0
    9.8698   10.7652    9.7920 O   0  0  0  0  0
   10.3244    8.5175   10.8501 O   0  0  0  0  0
   12.2437    9.7070    9.5286 C   0  0  0  0  0
    0.7454    1.5569   -3.4967 H   0  0  0  0  0
    0.6608    0.8571   -1.8837 H   0  0  0  0  0
    0.6228   -0.2057   -3.2809 H   0  0  0  0  0
    2.7837   -0.1298   -0.8198 H   0  0  0  0  0
    4.1953   -0.4377   -1.8153 H   0  0  0  0  0
    2.7235   -1.4100   -2.0429 H   0  0  0  0  0
    2.7509    0.8921   -5.0237 H   0  0  0  0  0
    2.6913   -0.8146   -4.5326 H   0  0  0  0  0
    4.1724    0.1451   -4.3150 H   0  0  0  0  0
    5.0582    3.2761   -3.0848 H   0  0  0  0  0
    5.7581    2.9851   -1.5003 H   0  0  0  0  0
    6.8334    4.9370   -2.5487 H   0  0  0  0  0
    5.2708    5.6546   -2.9099 H   0  0  0  0  0
    6.1518    6.8330   -1.0432 H   0  0  0  0  0
    4.3241    6.3438    0.6917 H   0  0  0  0  0
    3.7883    6.5135   -0.9671 H   0  0  0  0  0
    4.0808    3.9107    0.6076 H   0  0  0  0  0
    2.6267    4.6699   -0.0125 H   0  0  0  0  0
    5.8565    9.2014    2.4320 H   0  0  0  0  0
    9.0654    4.1469    2.8194 H   0  0  0  0  0
    7.9307    9.1122    5.6408 H   0  0  0  0  0
    8.6477   10.2218    7.6708 H   0  0  0  0  0
   11.1793    6.8617    8.6565 H   0  0  0  0  0
   10.4866    5.7298    6.5934 H   0  0  0  0  0
   12.7464    8.7414    9.4528 H   0  0  0  0  0
   12.6248   10.2545   10.3943 H   0  0  0  0  0
   12.3950   10.2984    8.6236 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
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
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 29 30  1  0  0  0
 29 32  1  0  0  0
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 30 58  1  0  0  0
 31 59  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773285

>  <PubChem CID>
21897416

>  <Formula>
C22H27N5O6S2

>  <Molecular Weight>
521.607000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C22H27N5O6S2/c1-22(2,3)33-21(28)26-11-9-17(10-12-26)35(31,32)20-18-13-25-27(19(18)23-14-24-20)15-5-7-16(8-6-15)34(4,29)30/h5-8,13-14,17H,9-12H2,1-4H3

>  <InChI Key>
NCSITIFSUWIJJL-UHFFFAOYSA-N

