
 CHEMBL1775176

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.7725    4.5197    1.6085 C   0  0  0  0  0
    2.2899    4.2691    1.5682 C   0  0  0  0  0
    2.9459    4.9562    2.7777 C   0  0  0  0  0
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    4.2771    4.7018    0.1600 O   0  0  0  0  0
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    4.0431    3.1122   -1.4628 O   0  0  0  0  0
    6.1485    3.6853   -0.6978 N   0  0  0  0  0
    6.6817    2.4487   -1.2607 C   0  0  0  0  0
    8.2028    2.3917   -1.3515 C   0  0  0  0  0
    8.8605    2.8602   -0.0538 C   0  0  0  0  0
    8.3982    4.2862    0.2228 C   0  0  0  0  0
    6.8827    4.3375    0.3863 C   0  0  0  0  0
    8.3960    2.0149    1.0040 O   0  0  0  0  0
    9.3466    1.4664    1.8258 C   0  0  0  0  0
   10.5933    1.9705    1.8876 N   0  0  0  0  0
   11.4753    1.3343    2.6830 C   0  0  0  0  0
   11.2758    0.2374    3.4372 N   0  0  0  0  0
   10.0063   -0.2170    3.3544 C   0  0  0  0  0
    9.0068    0.3596    2.5906 C   0  0  0  0  0
    7.8710   -0.4297    2.8067 C   0  0  0  0  0
    8.1186   -1.4819    3.5845 N   0  0  0  0  0
    9.4485   -1.3741    3.8947 N   0  0  0  0  0
   10.0889   -2.4308    4.6034 C   0  0  0  0  0
    9.4621   -3.6896    4.6404 C   0  0  0  0  0
   10.1025   -4.7813    5.2251 C   0  0  0  0  0
   11.3516   -4.6036    5.8209 C   0  0  0  0  0
   11.9696   -3.3505    5.8265 C   0  0  0  0  0
   11.3421   -2.2645    5.2064 C   0  0  0  0  0
   12.1718   -6.0063    6.5382 S   0  0  0  0  0
   12.2947   -6.9990    5.4906 O   0  0  0  0  0
   13.3381   -5.5180    7.2502 O   0  0  0  0  0
   11.0263   -6.6127    7.7489 C   0  0  0  0  0
    0.2687    4.0282    0.7685 H   0  0  0  0  0
    0.5473    5.5906    1.5527 H   0  0  0  0  0
    0.3289    4.1344    2.5336 H   0  0  0  0  0
    2.8101    6.0425    2.7362 H   0  0  0  0  0
    4.0216    4.7535    2.8221 H   0  0  0  0  0
    2.5055    4.6035    3.7179 H   0  0  0  0  0
    2.1211    2.2282    0.8024 H   0  0  0  0  0
    2.0953    2.3353    2.5671 H   0  0  0  0  0
    3.6197    2.5301    1.6983 H   0  0  0  0  0
    2.6508    5.9254    0.2019 H   0  0  0  0  0
    2.3366    4.4068   -0.6166 H   0  0  0  0  0
    6.2565    2.3020   -2.2612 H   0  0  0  0  0
    6.3132    1.6227   -0.6389 H   0  0  0  0  0
    8.5008    1.3596   -1.5728 H   0  0  0  0  0
    8.5478    3.0169   -2.1842 H   0  0  0  0  0
    9.9475    2.8305   -0.1916 H   0  0  0  0  0
    8.8666    4.6660    1.1376 H   0  0  0  0  0
    8.7073    4.9402   -0.6023 H   0  0  0  0  0
    6.5812    3.8566    1.3250 H   0  0  0  0  0
    6.5682    5.3857    0.4471 H   0  0  0  0  0
   12.4779    1.7526    2.7091 H   0  0  0  0  0
    6.8740   -0.2940    2.4057 H   0  0  0  0  0
    8.4964   -3.8481    4.1609 H   0  0  0  0  0
    9.6330   -5.7607    5.1783 H   0  0  0  0  0
   12.9452   -3.2115    6.2890 H   0  0  0  0  0
   11.8495   -1.3033    5.2224 H   0  0  0  0  0
   10.8097   -5.8186    8.4657 H   0  0  0  0  0
   11.4934   -7.4579    8.2592 H   0  0  0  0  0
   10.1152   -6.9482    7.2514 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
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 12 13  1  0  0  0
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 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>
CHEMBL1775176

>  <PubChem CID>
21897675

>  <Formula>
C23H29N5O5S

>  <Molecular Weight>
487.575000

>  <IUPAC Name>
2,2-dimethylpropyl 4-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)COC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)COC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H29N5O5S/c1-23(2,3)14-32-22(29)27-11-9-17(10-12-27)33-21-19-13-26-28(20(19)24-15-25-21)16-5-7-18(8-6-16)34(4,30)31/h5-8,13,15,17H,9-12,14H2,1-4H3

>  <InChI Key>
QZMJKQWYWOFUDT-UHFFFAOYSA-N

