
 CHEMBL1773294

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.6516    0.5266   -1.8616 C   0  0  0  0  0
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    6.0196    4.5863   -1.4209 C   0  0  0  0  0
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    6.1863    4.5352    1.0172 O   0  0  0  0  0
    7.4850    4.8447    1.3609 C   0  0  0  0  0
    8.1606    5.8310    0.7252 N   0  0  0  0  0
    9.4338    6.0699    1.0981 C   0  0  0  0  0
   10.1519    5.4313    2.0372 N   0  0  0  0  0
    9.4566    4.4447    2.6587 C   0  0  0  0  0
    8.1492    4.1472    2.3459 C   0  0  0  0  0
    7.7190    3.1193    3.1132 O   0  0  0  0  0
    8.7536    2.6988    3.9372 N   0  0  0  0  0
    9.8085    3.4919    3.6596 C   0  0  0  0  0
   11.1125    3.2895    4.2966 C   0  0  0  0  0
   11.4813    2.0179    4.7682 C   0  0  0  0  0
   12.7596    1.7884    5.2863 C   0  0  0  0  0
   13.6754    2.8390    5.3417 C   0  0  0  0  0
   13.3122    4.1229    4.9312 C   0  0  0  0  0
   12.0357    4.3420    4.4057 C   0  0  0  0  0
   15.3299    2.5492    5.9208 S   0  0  0  0  0
   15.5913    3.5311    6.9559 O   0  0  0  0  0
   15.4680    1.1295    6.1805 O   0  0  0  0  0
   16.3425    2.9364    4.5147 C   0  0  0  0  0
    1.5925   -0.0211   -1.9772 H   0  0  0  0  0
   -0.1435   -0.0478   -2.3464 H   0  0  0  0  0
    0.4469    0.5737   -0.7861 H   0  0  0  0  0
    1.0383    1.8719   -3.5159 H   0  0  0  0  0
   -0.8723    2.7557   -1.2915 H   0  0  0  0  0
   -1.3490    2.1709   -2.9032 H   0  0  0  0  0
   -0.4527    3.6951   -2.7164 H   0  0  0  0  0
    5.5383    2.8272   -2.5637 H   0  0  0  0  0
    5.7199    2.5143   -0.8378 H   0  0  0  0  0
    7.1022    4.4392   -1.5027 H   0  0  0  0  0
    5.7134    5.2354   -2.2509 H   0  0  0  0  0
    6.0225    6.3082   -0.0949 H   0  0  0  0  0
    3.8841    5.7383    1.0561 H   0  0  0  0  0
    3.7302    6.0321   -0.6834 H   0  0  0  0  0
    3.7623    3.3034    0.7142 H   0  0  0  0  0
    2.3947    4.0997   -0.0578 H   0  0  0  0  0
    9.9412    6.8741    0.5723 H   0  0  0  0  0
   10.7812    1.1849    4.7147 H   0  0  0  0  0
   13.0278    0.7911    5.6297 H   0  0  0  0  0
   14.0081    4.9550    5.0109 H   0  0  0  0  0
   11.7769    5.3476    4.0793 H   0  0  0  0  0
   16.0369    2.3135    3.6721 H   0  0  0  0  0
   17.3814    2.7237    4.7758 H   0  0  0  0  0
   16.2367    3.9955    4.2720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773294

>  <PubChem CID>
11271133

>  <Formula>
C21H24N4O6S

>  <Molecular Weight>
460.505000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C21H24N4O6S/c1-13(2)29-21(26)25-10-8-15(9-11-25)30-20-19-18(22-12-23-20)17(24-31-19)14-4-6-16(7-5-14)32(3,27)28/h4-7,12-13,15H,8-11H2,1-3H3

>  <InChI Key>
HUDHXIUFUNEPFV-UHFFFAOYSA-N

