
 CHEMBL1773286

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.4641   -0.0711   -1.8852 C   0  0  0  0  0
    2.9851    0.0260   -2.0451 C   0  0  0  0  0
    3.7261   -0.8554   -1.0349 C   0  0  0  0  0
    3.3561   -0.4257   -3.4658 C   0  0  0  0  0
    3.4596    1.3933   -1.9704 O   0  0  0  0  0
    3.2256    2.1667   -0.8799 C   0  0  0  0  0
    2.5811    1.8082    0.0970 O   0  0  0  0  0
    3.8205    3.4237   -0.9973 N   0  0  0  0  0
    4.9171    3.6114   -1.9462 C   0  0  0  0  0
    5.2892    5.0746   -2.1793 C   0  0  0  0  0
    5.4440    5.8593   -0.8684 C   0  0  0  0  0
    4.1226    5.7198   -0.0966 C   0  0  0  0  0
    3.7852    4.2627    0.1962 C   0  0  0  0  0
    6.6885    5.3869   -0.0853 C   0  0  0  0  0
    6.9096    6.1535    1.1901 C   0  0  0  0  0
    7.6709    7.3215    1.3013 C   0  0  0  0  0
    8.4506    8.1292    0.4605 C   0  0  0  0  0
    8.9857    9.1732    1.0908 N   0  0  0  0  0
    8.5491    9.0582    2.3849 N   0  0  0  0  0
    7.7433    7.9304    2.5452 C   0  0  0  0  0
    7.1388    7.4837    3.6665 N   0  0  0  0  0
    6.4433    6.3572    3.4625 C   0  0  0  0  0
    6.2975    5.6808    2.3094 N   0  0  0  0  0
    8.9381   10.0394    3.3493 C   0  0  0  0  0
    8.4831    9.9965    4.6750 C   0  0  0  0  0
    8.8877   10.9705    5.5945 C   0  0  0  0  0
    9.7488   11.9894    5.1901 C   0  0  0  0  0
   10.2207   12.0432    3.8769 C   0  0  0  0  0
    9.8086   11.0735    2.9586 C   0  0  0  0  0
   10.2872   13.2160    6.3570 S   0  0  0  0  0
    9.6350   12.9348    7.6253 O   0  0  0  0  0
   11.7302   13.2872    6.2593 O   0  0  0  0  0
    9.6092   14.7294    5.7319 C   0  0  0  0  0
    0.9575    0.6579   -2.5271 H   0  0  0  0  0
    1.1441    0.1341   -0.8592 H   0  0  0  0  0
    1.1013   -1.0732   -2.1388 H   0  0  0  0  0
    3.4649   -0.5973   -0.0039 H   0  0  0  0  0
    4.8103   -0.7227   -1.1249 H   0  0  0  0  0
    3.4926   -1.9153   -1.1831 H   0  0  0  0  0
    2.8723    0.2144   -4.2135 H   0  0  0  0  0
    3.0611   -1.4628   -3.6551 H   0  0  0  0  0
    4.4352   -0.3345   -3.6352 H   0  0  0  0  0
    4.6524    3.1622   -2.9099 H   0  0  0  0  0
    5.7781    3.0507   -1.5634 H   0  0  0  0  0
    6.2082    5.1325   -2.7741 H   0  0  0  0  0
    4.4996    5.5460   -2.7794 H   0  0  0  0  0
    5.5789    6.9200   -1.1192 H   0  0  0  0  0
    4.1396    6.2975    0.8330 H   0  0  0  0  0
    3.3159    6.1530   -0.7037 H   0  0  0  0  0
    4.4803    3.8339    0.9268 H   0  0  0  0  0
    2.7850    4.2093    0.6426 H   0  0  0  0  0
    7.5773    5.4924   -0.7201 H   0  0  0  0  0
    6.6266    4.3218    0.1639 H   0  0  0  0  0
    8.6562    7.9987   -0.5943 H   0  0  0  0  0
    5.9335    5.9415    4.3268 H   0  0  0  0  0
    7.8164    9.2214    5.0368 H   0  0  0  0  0
    8.5324   10.9128    6.6219 H   0  0  0  0  0
   10.9195   12.8153    3.5636 H   0  0  0  0  0
   10.1903   11.1310    1.9403 H   0  0  0  0  0
   10.0375   14.9417    4.7526 H   0  0  0  0  0
    9.8703   15.5290    6.4309 H   0  0  0  0  0
    8.5207   14.6355    5.6704 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  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
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 33  1  0  0  0
 30 32  2  0  0  0
 30 31  2  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773286

>  <PubChem CID>
54586987

>  <Formula>
C23H29N5O4S

>  <Molecular Weight>
471.576000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC2=C3C=NN(C3=NC=N2)C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CC2=C3C=NN(C3=NC=N2)C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H29N5O4S/c1-23(2,3)32-22(29)27-11-9-16(10-12-27)13-20-19-14-26-28(21(19)25-15-24-20)17-5-7-18(8-6-17)33(4,30)31/h5-8,14-16H,9-13H2,1-4H3

>  <InChI Key>
LHOCQFBRTUAECJ-UHFFFAOYSA-N

