
 CHEMBL1773284

 61 64  0  0  0  0  0  0  0  0999 V2000
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    6.7844    4.9817    2.1882 C   0  0  0  0  0
    5.8443    4.4046    2.9673 N   0  0  0  0  0
    6.0558    4.4091    4.2930 C   0  0  0  0  0
    7.1072    4.9159    4.9521 N   0  0  0  0  0
    8.0279    5.4689    4.1327 C   0  0  0  0  0
    7.9233    5.5384    2.7514 C   0  0  0  0  0
    9.0949    6.1843    2.3346 C   0  0  0  0  0
    9.8919    6.5178    3.3502 N   0  0  0  0  0
    9.2546    6.0458    4.4655 N   0  0  0  0  0
    9.8869    6.1608    5.7438 C   0  0  0  0  0
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    9.2888    5.6703    6.9135 C   0  0  0  0  0
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   12.9954    7.5736    9.6783 O   0  0  0  0  0
   11.0241    6.4746   10.8062 O   0  0  0  0  0
   12.9484    4.9635    9.8762 C   0  0  0  0  0
   -0.7652    5.3480   -3.2085 H   0  0  0  0  0
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    0.1901    3.3123   -5.4492 H   0  0  0  0  0
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    3.7502    5.6038   -2.7917 H   0  0  0  0  0
    4.5619    4.3767   -1.8272 H   0  0  0  0  0
    5.9605    6.3984   -1.9194 H   0  0  0  0  0
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    6.0023    7.1684    0.4911 H   0  0  0  0  0
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   13.4843    4.9527   10.8278 H   0  0  0  0  0
   13.6593    4.9141    9.0494 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773284

>  <PubChem CID>
21897603

>  <Formula>
C22H27N5O5S2

>  <Molecular Weight>
505.608000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)S(=O)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)S(=O)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H27N5O5S2/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)33(29)20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)34(4,30)31/h5-8,13-14,16H,9-12H2,1-4H3

>  <InChI Key>
XGFMCNHAXDSQDV-UHFFFAOYSA-N

