
 CHEMBL1773293

 59 62  0  0  0  0  0  0  0  0999 V2000
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    5.8983    4.1342   -0.3213 O   0  0  0  0  0
    7.2360    3.8614   -0.4971 C   0  0  0  0  0
    8.1449    4.8556   -0.6240 N   0  0  0  0  0
    9.4401    4.5094   -0.7758 C   0  0  0  0  0
    9.9658    3.2726   -0.8290 N   0  0  0  0  0
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    7.8842    0.3373   -0.5272 N   0  0  0  0  0
    9.1154    0.8685   -0.6761 C   0  0  0  0  0
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   13.7882   -3.8209   -0.1304 O   0  0  0  0  0
   14.3650   -2.9452   -2.5180 C   0  0  0  0  0
   -0.1639    6.4993   -4.5427 H   0  0  0  0  0
   -0.8747    5.3489   -3.4232 H   0  0  0  0  0
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    1.5036    2.5211   -4.2125 H   0  0  0  0  0
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    1.6877    5.7902   -6.1299 H   0  0  0  0  0
    0.7640    4.3814   -6.6972 H   0  0  0  0  0
    2.3947    4.1888   -6.0142 H   0  0  0  0  0
    4.0511    5.8890   -3.3662 H   0  0  0  0  0
    4.5059    4.3423   -2.6501 H   0  0  0  0  0
    6.2700    5.9933   -2.2736 H   0  0  0  0  0
    5.1229    7.1602   -1.6115 H   0  0  0  0  0
    6.3005    6.1046    0.2779 H   0  0  0  0  0
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   15.2487   -3.5842   -2.5840 H   0  0  0  0  0
   14.5431   -2.0177   -3.0652 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
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  5  6  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773293

>  <PubChem CID>
11397354

>  <Formula>
C22H26N4O6S

>  <Molecular Weight>
474.532000

>  <IUPAC Name>
tert-butyl 4-[[3-(4-methylsulfonylphenyl)-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]oxy]piperidine-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2ON=C3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2ON=C3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H26N4O6S/c1-22(2,3)31-21(27)26-11-9-15(10-12-26)30-20-19-18(23-13-24-20)17(25-32-19)14-5-7-16(8-6-14)33(4,28)29/h5-8,13,15H,9-12H2,1-4H3

>  <InChI Key>
JYRWUSXRTGACLY-UHFFFAOYSA-N

