
 CHEMBL1773295

 58 62  0  0  0  0  0  0  0  0999 V2000
    0.4506    4.1030   -0.9506 C   0  0  0  0  0
    1.3655    3.0988   -1.6522 C   0  0  0  0  0
    1.7146    3.5957   -3.0579 C   0  0  0  0  0
    2.5882    2.8213   -0.8405 C   0  0  0  0  0
    2.6582    1.8131    0.0389 N   0  0  0  0  0
    3.9598    1.9105    0.5379 O   0  0  0  0  0
    4.5384    2.9726   -0.0964 C   0  0  0  0  0
    3.7324    3.5689   -0.9441 N   0  0  0  0  0
    5.9674    3.2616    0.2263 C   0  0  0  0  0
    6.8614    3.0936   -1.0086 C   0  0  0  0  0
    6.6960    4.2341   -2.0162 C   0  0  0  0  0
    6.9044    5.5306   -1.3477 N   0  0  0  0  0
    5.9855    5.7624   -0.2160 C   0  0  0  0  0
    6.1490    4.6586    0.8280 C   0  0  0  0  0
    6.7846    6.5704   -2.3049 C   0  0  0  0  0
    5.6435    7.3036   -2.3751 N   0  0  0  0  0
    5.5327    8.2674   -3.3019 C   0  0  0  0  0
    6.4427    8.6380   -4.2081 N   0  0  0  0  0
    7.5819    7.9215   -4.1147 C   0  0  0  0  0
    7.8105    6.8977   -3.2085 C   0  0  0  0  0
    9.1178    6.4684   -3.4852 C   0  0  0  0  0
    9.6866    7.1307   -4.4938 N   0  0  0  0  0
    8.7429    8.0467   -4.8770 N   0  0  0  0  0
    9.0281    8.9597   -5.9429 C   0  0  0  0  0
    8.0966    9.9223   -6.3588 C   0  0  0  0  0
    8.4003   10.8031   -7.4004 C   0  0  0  0  0
    9.6353   10.7160   -8.0428 C   0  0  0  0  0
   10.5822    9.7752   -7.6362 C   0  0  0  0  0
   10.2772    8.8999   -6.5880 C   0  0  0  0  0
    9.9945   11.8354   -9.3737 S   0  0  0  0  0
    9.7023   13.1724   -8.8908 O   0  0  0  0  0
   11.3021   11.4983   -9.8993 O   0  0  0  0  0
    8.7954   11.4180  -10.6143 C   0  0  0  0  0
    0.1460    3.7343    0.0350 H   0  0  0  0  0
   -0.4576    4.2780   -1.5376 H   0  0  0  0  0
    0.9508    5.0672   -0.8043 H   0  0  0  0  0
    0.8088    2.1594   -1.7674 H   0  0  0  0  0
    2.2389    4.5580   -3.0270 H   0  0  0  0  0
    0.8089    3.7271   -3.6601 H   0  0  0  0  0
    2.3628    2.8809   -3.5766 H   0  0  0  0  0
    6.2915    2.5294    0.9782 H   0  0  0  0  0
    6.6630    2.1351   -1.5035 H   0  0  0  0  0
    7.9087    3.0685   -0.6784 H   0  0  0  0  0
    7.4401    4.0849   -2.8088 H   0  0  0  0  0
    5.7085    4.1896   -2.4921 H   0  0  0  0  0
    6.2252    6.7210    0.2635 H   0  0  0  0  0
    4.9386    5.8086   -0.5399 H   0  0  0  0  0
    7.1574    4.7275    1.2573 H   0  0  0  0  0
    5.4421    4.8235    1.6503 H   0  0  0  0  0
    4.5915    8.8079   -3.3150 H   0  0  0  0  0
    9.6796    5.6890   -2.9867 H   0  0  0  0  0
    7.1230   10.0304   -5.8912 H   0  0  0  0  0
    7.6714   11.5580   -7.6891 H   0  0  0  0  0
   11.5568    9.7174   -8.1164 H   0  0  0  0  0
   11.0320    8.1755   -6.2820 H   0  0  0  0  0
    8.9133   10.3669  -10.8850 H   0  0  0  0  0
    8.9786   12.0490  -11.4870 H   0  0  0  0  0
    7.7928   11.6102  -10.2294 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  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 14  1  0  0  0
  9 10  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 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  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 50  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 51  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 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773295

>  <PubChem CID>
54586012

>  <Formula>
C22H25N7O3S

>  <Molecular Weight>
467.548000

>  <IUPAC Name>
5-[1-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC4=C3C=NN4C5=CC=C(C=C5)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC4=C3C=NN4C5=CC=C(C=C5)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H25N7O3S/c1-14(2)19-26-22(32-27-19)15-8-10-28(11-9-15)20-18-12-25-29(21(18)24-13-23-20)16-4-6-17(7-5-16)33(3,30)31/h4-7,12-15H,8-11H2,1-3H3

>  <InChI Key>
BNVFIBOYMRSXMI-UHFFFAOYSA-N

