
 CHEMBL1773282

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.0034    3.1164   -4.4091 C   0  0  0  0  0
    1.3461    4.5417   -4.8534 C   0  0  0  0  0
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    4.7147    5.3807   -2.7076 C   0  0  0  0  0
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    3.3874    5.8444   -0.6460 C   0  0  0  0  0
    6.3689    4.4877    0.0166 S   0  0  0  0  0
    6.3488    4.7534    1.7565 C   0  0  0  0  0
    5.1947    4.5822    2.4321 N   0  0  0  0  0
    5.2127    4.7798    3.7606 C   0  0  0  0  0
    6.2602    5.1239    4.5254 N   0  0  0  0  0
    7.3952    5.2769    3.8095 C   0  0  0  0  0
    7.5026    5.1256    2.4359 C   0  0  0  0  0
    8.8404    5.4321    2.1447 C   0  0  0  0  0
    9.5317    5.8098    3.2204 N   0  0  0  0  0
    8.6587    5.6505    4.2615 N   0  0  0  0  0
    9.0939    5.8895    5.5976 C   0  0  0  0  0
    8.3675    5.4119    6.6979 C   0  0  0  0  0
    8.8142    5.6648    7.9980 C   0  0  0  0  0
    9.9728    6.4189    8.1962 C   0  0  0  0  0
   10.7187    6.8810    7.1111 C   0  0  0  0  0
   10.2839    6.6065    5.8125 C   0  0  0  0  0
   10.5176    6.7575    9.8530 S   0  0  0  0  0
   10.0880    5.6532   10.6868 O   0  0  0  0  0
   11.9159    7.1421    9.7868 O   0  0  0  0  0
    9.5752    8.1927   10.3001 C   0  0  0  0  0
    0.5653    3.0994   -3.4062 H   0  0  0  0  0
    1.9063    2.4966   -4.3647 H   0  0  0  0  0
    0.2908    2.6441   -5.0937 H   0  0  0  0  0
    2.8425    3.8915   -6.3028 H   0  0  0  0  0
    2.2081    5.4981   -6.6125 H   0  0  0  0  0
    1.2142    4.0745   -6.9925 H   0  0  0  0  0
   -0.4257    5.4291   -3.9127 H   0  0  0  0  0
   -0.5998    5.1433   -5.6392 H   0  0  0  0  0
    0.3967    6.4934   -5.0463 H   0  0  0  0  0
    4.6777    5.5652   -3.7869 H   0  0  0  0  0
    4.8551    4.3010   -2.5778 H   0  0  0  0  0
    6.8349    5.7768   -2.5284 H   0  0  0  0  0
    5.8157    7.2024   -2.4672 H   0  0  0  0  0
    6.6859    6.8544   -0.2488 H   0  0  0  0  0
    4.4959    6.7134    0.9942 H   0  0  0  0  0
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    4.2654    4.6489    4.2760 H   0  0  0  0  0
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    7.4727    4.8058    6.5778 H   0  0  0  0  0
    8.2587    5.2623    8.8428 H   0  0  0  0  0
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    9.8048    9.0014    9.6040 H   0  0  0  0  0
    9.8600    8.4828   11.3135 H   0  0  0  0  0
    8.5123    7.9450   10.2704 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773282

>  <PubChem CID>
21897897

>  <Formula>
C22H27N5O4S2

>  <Molecular Weight>
489.609000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H27N5O4S2/c1-22(2,3)31-21(28)26-11-9-16(10-12-26)32-20-18-13-25-27(19(18)23-14-24-20)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3

>  <InChI Key>
TVVRUELYQUKMOC-UHFFFAOYSA-N

