
 CHEMBL1773278

 64 67  0  0  0  0  0  0  0  0999 V2000
    6.4257    8.8622   -6.9479 C   0  0  0  0  0
    6.0499    9.4490   -5.5827 C   0  0  0  0  0
    7.1729   10.3219   -5.0185 C   0  0  0  0  0
    4.7819   10.2981   -5.7575 C   0  0  0  0  0
    5.6967    8.4711   -4.5717 O   0  0  0  0  0
    6.4212    7.3466   -4.3479 C   0  0  0  0  0
    7.3035    6.9240   -5.0811 O   0  0  0  0  0
    6.0441    6.7246   -3.1572 N   0  0  0  0  0
    5.6494    7.5687   -2.0296 C   0  0  0  0  0
    4.9209    6.7910   -0.9408 C   0  0  0  0  0
    5.6889    5.5339   -0.5001 C   0  0  0  0  0
    5.9665    4.6806   -1.7507 C   0  0  0  0  0
    6.7004    5.4632   -2.8425 C   0  0  0  0  0
    7.0028    5.8436    0.2426 C   0  0  0  0  0
    6.7651    6.7271    1.3768 N   0  0  0  0  0
    7.8525    7.4854    1.8088 C   0  0  0  0  0
    8.9659    7.5639    1.0407 N   0  0  0  0  0
    9.9886    8.3374    1.4327 C   0  0  0  0  0
   10.0611    9.0919    2.5320 N   0  0  0  0  0
    8.9441    9.0166    3.2837 C   0  0  0  0  0
    7.8357    8.2348    2.9946 C   0  0  0  0  0
    6.9504    8.4767    4.0570 C   0  0  0  0  0
    7.4332    9.3314    4.9604 N   0  0  0  0  0
    8.6526    9.7045    4.4611 N   0  0  0  0  0
    9.4291   10.6991    5.1370 C   0  0  0  0  0
    8.9336   11.2787    6.3196 C   0  0  0  0  0
    9.6636   12.2686    6.9875 C   0  0  0  0  0
   10.8977   12.6743    6.4772 C   0  0  0  0  0
   11.3951   12.1226    5.2978 C   0  0  0  0  0
   10.6647   11.1339    4.6343 C   0  0  0  0  0
   11.8356   13.9404    7.2979 S   0  0  0  0  0
   12.6693   14.5863    6.3025 O   0  0  0  0  0
   10.9109   14.7113    8.1074 O   0  0  0  0  0
   12.8849   13.0180    8.3903 C   0  0  0  0  0
    5.6981    8.1090   -7.2680 H   0  0  0  0  0
    7.4089    8.3823   -6.9331 H   0  0  0  0  0
    6.4757    9.6459   -7.7128 H   0  0  0  0  0
    8.0846    9.7360   -4.8604 H   0  0  0  0  0
    6.8917   10.7267   -4.0389 H   0  0  0  0  0
    7.4098   11.1578   -5.6841 H   0  0  0  0  0
    3.9648    9.6901   -6.1647 H   0  0  0  0  0
    4.9477   11.1455   -6.4305 H   0  0  0  0  0
    4.4287   10.6821   -4.7935 H   0  0  0  0  0
    5.0061    8.3861   -2.3715 H   0  0  0  0  0
    6.5617    8.0332   -1.6354 H   0  0  0  0  0
    4.7194    7.4506   -0.0897 H   0  0  0  0  0
    3.9413    6.4827   -1.3289 H   0  0  0  0  0
    5.0411    4.9635    0.1782 H   0  0  0  0  0
    6.5414    3.7860   -1.4855 H   0  0  0  0  0
    5.0071    4.3314   -2.1549 H   0  0  0  0  0
    7.7352    5.6801   -2.5542 H   0  0  0  0  0
    6.7519    4.8517   -3.7516 H   0  0  0  0  0
    7.7108    6.2868   -0.4631 H   0  0  0  0  0
    7.4508    4.9089    0.6023 H   0  0  0  0  0
    6.2069    6.3410    2.1291 H   0  0  0  0  0
   10.8525    8.3554    0.7758 H   0  0  0  0  0
    5.9627    8.0618    4.2121 H   0  0  0  0  0
    7.9699   10.9780    6.7295 H   0  0  0  0  0
    9.2554   12.7186    7.8899 H   0  0  0  0  0
   12.3437   12.4561    4.8802 H   0  0  0  0  0
   11.0926   10.7426    3.7174 H   0  0  0  0  0
   12.2650   12.4612    9.0959 H   0  0  0  0  0
   13.5177   13.7259    8.9302 H   0  0  0  0  0
   13.5061   12.3416    7.8002 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
  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 44  1  0  0  0
  9 45  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 14  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773278

>  <PubChem CID>
53630396

>  <Formula>
C23H30N6O4S

>  <Molecular Weight>
486.591000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CNC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C23H30N6O4S/c1-23(2,3)33-22(30)28-11-9-16(10-12-28)13-24-20-19-14-27-29(21(19)26-15-25-20)17-5-7-18(8-6-17)34(4,31)32/h5-8,14-16H,9-13H2,1-4H3,(H,24,25,26)

>  <InChI Key>
ZLEVVZJCRQACCT-UHFFFAOYSA-N

