
 CHEMBL1775172

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.3953    0.4541    0.5370 C   0  0  0  0  0
    1.2748    1.3622   -0.6775 C   0  0  0  0  0
    2.1066    2.6367   -0.5665 C   0  0  0  0  0
    3.6052    2.3817   -0.4862 C   0  0  0  0  0
    4.2771    3.6429   -0.3720 O   0  0  0  0  0
    4.8348    4.1577   -1.5011 C   0  0  0  0  0
    4.7509    3.6375   -2.6066 O   0  0  0  0  0
    5.5649    5.3172   -1.2354 N   0  0  0  0  0
    6.5911    5.6613   -2.2183 C   0  0  0  0  0
    7.3095    6.9904   -1.9631 C   0  0  0  0  0
    7.7226    7.1174   -0.4894 C   0  0  0  0  0
    6.4152    7.0630    0.3085 C   0  0  0  0  0
    5.7662    5.7027    0.1578 C   0  0  0  0  0
    8.6471    6.0422   -0.2515 O   0  0  0  0  0
    9.1117    5.8575    1.0283 C   0  0  0  0  0
    8.7274    6.6771    2.0244 N   0  0  0  0  0
    9.1217    6.3725    3.2728 C   0  0  0  0  0
    9.8813    5.3405    3.6677 N   0  0  0  0  0
   10.2783    4.5662    2.6352 C   0  0  0  0  0
    9.9394    4.7750    1.3092 C   0  0  0  0  0
   10.5804    3.7470    0.6053 C   0  0  0  0  0
   11.3106    2.9561    1.3934 N   0  0  0  0  0
   11.1101    3.4479    2.6557 N   0  0  0  0  0
   11.7473    2.8251    3.7718 C   0  0  0  0  0
   12.7745    1.8919    3.5430 C   0  0  0  0  0
   13.4596    1.3141    4.6159 C   0  0  0  0  0
   13.0942    1.6430    5.9217 C   0  0  0  0  0
   12.0629    2.5515    6.1656 C   0  0  0  0  0
   11.3902    3.1405    5.0907 C   0  0  0  0  0
   13.9921    0.9516    7.2898 S   0  0  0  0  0
   15.3192    0.6035    6.8117 O   0  0  0  0  0
   13.8207    1.8434    8.4208 O   0  0  0  0  0
   13.1171   -0.5498    7.6365 C   0  0  0  0  0
    0.6840   -0.3741    0.4588 H   0  0  0  0  0
    1.1808    1.0002    1.4610 H   0  0  0  0  0
    2.3974    0.0218    0.6153 H   0  0  0  0  0
    0.2229    1.6455   -0.7997 H   0  0  0  0  0
    1.5620    0.8071   -1.5778 H   0  0  0  0  0
    1.7902    3.2181    0.3089 H   0  0  0  0  0
    1.9001    3.2773   -1.4331 H   0  0  0  0  0
    3.9665    1.7953   -1.3385 H   0  0  0  0  0
    3.8545    1.8198    0.4197 H   0  0  0  0  0
    6.1323    5.6785   -3.2144 H   0  0  0  0  0
    7.3203    4.8411   -2.2233 H   0  0  0  0  0
    8.1915    7.0421   -2.6125 H   0  0  0  0  0
    6.6521    7.8243   -2.2387 H   0  0  0  0  0
    8.2347    8.0752   -0.3377 H   0  0  0  0  0
    6.5599    7.2752    1.3700 H   0  0  0  0  0
    5.7334    7.8432   -0.0558 H   0  0  0  0  0
    6.3694    4.9232    0.6382 H   0  0  0  0  0
    4.7952    5.7176    0.6667 H   0  0  0  0  0
    8.7729    7.0373    4.0582 H   0  0  0  0  0
   10.5626    3.5531   -0.4601 H   0  0  0  0  0
   13.0817    1.6343    2.5298 H   0  0  0  0  0
   14.2830    0.6299    4.4201 H   0  0  0  0  0
   11.7836    2.8214    7.1823 H   0  0  0  0  0
   10.5879    3.8344    5.3228 H   0  0  0  0  0
   12.0854   -0.3079    7.9013 H   0  0  0  0  0
   13.6096   -1.0414    8.4783 H   0  0  0  0  0
   13.1519   -1.1947    6.7572 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  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  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
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775172

>  <PubChem CID>
54586882

>  <Formula>
C22H27N5O5S

>  <Molecular Weight>
473.548000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H27N5O5S/c1-3-4-13-31-22(28)26-11-9-17(10-12-26)32-21-19-14-25-27(20(19)23-15-24-21)16-5-7-18(8-6-16)33(2,29)30/h5-8,14-15,17H,3-4,9-13H2,1-2H3

>  <InChI Key>
NRJQNFPQCLDLSO-UHFFFAOYSA-N

