
 CHEMBL1773290

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.4759    0.5007   -0.8016 C   0  0  0  0  0
    1.9620    0.1620   -0.6556 C   0  0  0  0  0
    2.1590   -0.6842    0.6117 C   0  0  0  0  0
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    4.1609    4.3231   -1.9497 C   0  0  0  0  0
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    4.0842    3.5286    0.4170 C   0  0  0  0  0
    6.9569    4.9408    0.3251 O   0  0  0  0  0
    7.5282    5.8119    1.2309 C   0  0  0  0  0
    6.9590    7.0182    1.4693 N   0  0  0  0  0
    7.5743    7.8436    2.3338 C   0  0  0  0  0
    8.7001    7.6203    3.0300 N   0  0  0  0  0
    9.2252    6.4041    2.7748 C   0  0  0  0  0
    8.7106    5.4616    1.8933 C   0  0  0  0  0
    9.5092    4.3443    1.8464 N   0  0  0  0  0
   10.5070    4.6120    2.6599 C   0  0  0  0  0
   10.4043    5.8539    3.2586 N   0  0  0  0  0
   11.3427    6.4339    4.1623 C   0  0  0  0  0
   12.6710    5.9764    4.1889 C   0  0  0  0  0
   13.6075    6.5790    5.0352 C   0  0  0  0  0
   13.2095    7.6171    5.8796 C   0  0  0  0  0
   11.8924    8.0741    5.8717 C   0  0  0  0  0
   10.9622    7.4832    5.0125 C   0  0  0  0  0
   14.4099    8.4084    6.9239 S   0  0  0  0  0
   15.7000    8.2805    6.2740 O   0  0  0  0  0
   13.8852    9.7115    7.2870 O   0  0  0  0  0
   14.4164    7.3943    8.3777 C   0  0  0  0  0
    0.2843    1.1052   -1.6935 H   0  0  0  0  0
    0.1275    1.0905    0.0540 H   0  0  0  0  0
   -0.1359   -0.4048   -0.8717 H   0  0  0  0  0
    1.8320   -0.1376    1.5036 H   0  0  0  0  0
    3.2203   -0.9152    0.7623 H   0  0  0  0  0
    1.6049   -1.6275    0.5607 H   0  0  0  0  0
    2.2526   -0.1620   -2.8074 H   0  0  0  0  0
    2.0449   -1.6427   -1.8844 H   0  0  0  0  0
    3.5779   -0.7424   -1.8066 H   0  0  0  0  0
    3.5007    5.1978   -1.9259 H   0  0  0  0  0
    4.1118    3.9012   -2.9591 H   0  0  0  0  0
    6.2361    3.8234   -1.6768 H   0  0  0  0  0
    5.9771    5.4083   -2.3771 H   0  0  0  0  0
    5.6787    6.4481   -0.3852 H   0  0  0  0  0
    4.8412    5.0360    1.7545 H   0  0  0  0  0
    3.7081    5.6362    0.5420 H   0  0  0  0  0
    4.8886    2.8094    0.6103 H   0  0  0  0  0
    3.2457    3.2745    1.0754 H   0  0  0  0  0
    7.1051    8.8119    2.4833 H   0  0  0  0  0
   11.3140    3.9245    2.8756 H   0  0  0  0  0
   13.0273    5.1962    3.5202 H   0  0  0  0  0
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    9.9417    7.8568    5.0446 H   0  0  0  0  0
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   15.1298    7.8221    9.0853 H   0  0  0  0  0
   14.7248    6.3835    8.1049 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
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  9 44  1  0  0  0
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 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773290

>  <PubChem CID>
53630423

>  <Formula>
C22H27N5O5S

>  <Molecular Weight>
473.548000

>  <IUPAC Name>
tert-butyl 4-[9-(4-methylsulfonylphenyl)purin-6-yl]oxypiperidine-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2N=CN3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2N=CN3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H27N5O5S/c1-22(2,3)32-21(28)26-11-9-16(10-12-26)31-20-18-19(23-13-24-20)27(14-25-18)15-5-7-17(8-6-15)33(4,29)30/h5-8,13-14,16H,9-12H2,1-4H3

>  <InChI Key>
BTYRTNRWQFWQNI-UHFFFAOYSA-N

