
 CHEMBL1775170

 54 57  0  0  0  0  0  0  0  0999 V2000
   12.0784    2.3775   -4.6273 C   0  0  0  0  0
   10.8739    3.0635   -5.2439 C   0  0  0  0  0
   10.1800    3.8329   -4.2522 O   0  0  0  0  0
    9.2609    3.1592   -3.5078 C   0  0  0  0  0
    9.0220    1.9655   -3.6429 O   0  0  0  0  0
    8.6268    3.9760   -2.5810 N   0  0  0  0  0
    9.1050    5.3206   -2.2750 C   0  0  0  0  0
    7.9596    6.2475   -1.8841 C   0  0  0  0  0
    7.1080    5.6503   -0.7601 C   0  0  0  0  0
    6.6305    4.2489   -1.1520 C   0  0  0  0  0
    7.7809    3.3457   -1.5768 C   0  0  0  0  0
    7.8758    5.5458    0.4518 O   0  0  0  0  0
    7.8387    6.6744    1.2485 C   0  0  0  0  0
    7.2140    7.7901    0.8125 N   0  0  0  0  0
    7.1597    8.8463    1.6383 C   0  0  0  0  0
    7.6705    8.9463    2.8714 N   0  0  0  0  0
    8.2995    7.8193    3.2678 C   0  0  0  0  0
    8.4202    6.6648    2.5128 C   0  0  0  0  0
    9.1260    5.7727    3.3323 C   0  0  0  0  0
    9.3997    6.2782    4.5376 N   0  0  0  0  0
    8.8794    7.5436    4.5047 N   0  0  0  0  0
    8.9153    8.3705    5.6689 C   0  0  0  0  0
    9.2144    7.7959    6.9165 C   0  0  0  0  0
    9.1431    8.5640    8.0839 C   0  0  0  0  0
    8.8016    9.9150    7.9985 C   0  0  0  0  0
    8.5394   10.5068    6.7629 C   0  0  0  0  0
    8.6021    9.7360    5.6010 C   0  0  0  0  0
    8.6278   10.8969    9.4679 S   0  0  0  0  0
    7.3743   11.6185    9.3474 O   0  0  0  0  0
    8.8898   10.0410   10.6078 O   0  0  0  0  0
    9.9554   12.0670    9.3550 C   0  0  0  0  0
   12.6493    1.8387   -5.3886 H   0  0  0  0  0
   11.7733    1.6676   -3.8522 H   0  0  0  0  0
   12.7340    3.1110   -4.1465 H   0  0  0  0  0
   10.2056    2.3445   -5.7313 H   0  0  0  0  0
   11.2067    3.7651   -6.0159 H   0  0  0  0  0
    9.6331    5.7543   -3.1296 H   0  0  0  0  0
    9.8319    5.2305   -1.4588 H   0  0  0  0  0
    8.3792    7.2145   -1.5860 H   0  0  0  0  0
    7.3226    6.4227   -2.7599 H   0  0  0  0  0
    6.2020    6.2508   -0.6066 H   0  0  0  0  0
    6.1021    3.7821   -0.3127 H   0  0  0  0  0
    5.9191    4.3368   -1.9831 H   0  0  0  0  0
    8.4183    3.0984   -0.7196 H   0  0  0  0  0
    7.3738    2.4027   -1.9579 H   0  0  0  0  0
    6.6321    9.7192    1.2654 H   0  0  0  0  0
    9.4387    4.7606    3.1062 H   0  0  0  0  0
    9.4532    6.7362    7.0027 H   0  0  0  0  0
    9.3257    8.0923    9.0475 H   0  0  0  0  0
    8.2584   11.5556    6.6922 H   0  0  0  0  0
    8.3985   10.2367    4.6594 H   0  0  0  0  0
   10.9039   11.5283    9.3221 H   0  0  0  0  0
    9.9187   12.7049   10.2407 H   0  0  0  0  0
    9.8229   12.6772    8.4595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1775170

>  <PubChem CID>
53630415

>  <Formula>
C20H23N5O5S

>  <Molecular Weight>
445.494000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C20H23N5O5S/c1-3-29-20(26)24-10-8-15(9-11-24)30-19-17-12-23-25(18(17)21-13-22-19)14-4-6-16(7-5-14)31(2,27)28/h4-7,12-13,15H,3,8-11H2,1-2H3

>  <InChI Key>
AYMXTWMJUAASDF-UHFFFAOYSA-N

