
 CHEMBL1773289

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.8053   -0.0127   -0.1162 C   0  0  0  0  0
    3.2849    0.0619   -0.0215 C   0  0  0  0  0
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    1.6287    7.2065   -0.4461 N   0  0  0  0  0
    1.2973    6.2652   -1.5104 C   0  0  0  0  0
    1.3234    4.8184   -1.0316 C   0  0  0  0  0
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    9.7734   -4.6543   -0.0996 S   0  0  0  0  0
   10.8821   -4.1057    0.6569 O   0  0  0  0  0
    9.2088   -5.9469    0.2404 O   0  0  0  0  0
   10.2373   -4.6869   -1.8108 C   0  0  0  0  0
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    1.4547    0.4989   -1.0183 H   0  0  0  0  0
    1.3419    0.4641    0.7537 H   0  0  0  0  0
    7.0332    4.8197    0.5641 H   0  0  0  0  0
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    7.9640    3.5203    1.3372 H   0  0  0  0  0
    3.4482    4.6844   -1.0770 H   0  0  0  0  0
    3.7208    5.2668    1.4172 H   0  0  0  0  0
    1.9804    5.2997    1.5645 H   0  0  0  0  0
    2.8602    7.5686    1.2395 H   0  0  0  0  0
    3.6853    7.1014   -0.2457 H   0  0  0  0  0
    0.3085    6.4972   -1.9211 H   0  0  0  0  0
    2.0267    6.4131   -2.3165 H   0  0  0  0  0
    0.4924    4.6344   -0.3377 H   0  0  0  0  0
    1.1713    4.1335   -1.8739 H   0  0  0  0  0
    1.5564   10.6746    2.6396 H   0  0  0  0  0
    1.8782   12.2745    1.9353 H   0  0  0  0  0
    3.0717   10.9624    1.8042 H   0  0  0  0  0
    1.5927   11.1731   -1.6597 H   0  0  0  0  0
    3.0972   11.1967   -0.7558 H   0  0  0  0  0
    1.9446   12.5415   -0.5958 H   0  0  0  0  0
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    8.0107   -0.1477    0.3831 H   0  0  0  0  0
    9.3791   -5.0006   -2.4077 H   0  0  0  0  0
   11.0525   -5.4047   -1.9267 H   0  0  0  0  0
   10.5751   -3.6922   -2.1095 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
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 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773289

>  <PubChem CID>
11283457

>  <Formula>
C24H31N5O5S

>  <Molecular Weight>
501.602000

>  <IUPAC Name>
tert-butyl 4-[3,6-dimethyl-1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NN(C2=C1C(=NC(=N2)C)OC3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=NN(C2=C1C(=NC(=N2)C)OC3CCN(CC3)C(=O)OC(C)(C)C)C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H31N5O5S/c1-15-20-21(29(27-15)17-7-9-19(10-8-17)35(6,31)32)25-16(2)26-22(20)33-18-11-13-28(14-12-18)23(30)34-24(3,4)5/h7-10,18H,11-14H2,1-6H3

>  <InChI Key>
JEHGKJLXZUARCY-UHFFFAOYSA-N

