
 CHEMBL1773292

 61 64  0  0  0  0  0  0  0  0999 V2000
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    6.5969    5.2082    1.4511 N   0  0  0  0  0
    6.9360    5.3585    2.7469 C   0  0  0  0  0
    6.5132    4.6086    3.7775 N   0  0  0  0  0
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    3.6203    0.8137    3.7176 O   0  0  0  0  0
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    4.0499    3.4165   10.6971 O   0  0  0  0  0
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    0.5625    0.9452   -3.3637 H   0  0  0  0  0
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   -0.5650    0.8549   -0.4403 H   0  0  0  0  0
    0.4963    2.1065    0.2454 H   0  0  0  0  0
    4.5000    3.8347   -3.9946 H   0  0  0  0  0
    4.8429    2.7759   -2.6276 H   0  0  0  0  0
    6.5777    4.3456   -2.4798 H   0  0  0  0  0
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    5.4383    1.1298   11.8818 H   0  0  0  0  0
    6.2337    0.6637   10.3507 H   0  0  0  0  0
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  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773292

>  <PubChem CID>
54582152

>  <Formula>
C22H26FN5O6S

>  <Molecular Weight>
507.537000

>  <IUPAC Name>
tert-butyl 4-[[9-(2-fluoro-4-methylsulfonylphenyl)-8-oxo-7H-purin-6-yl]oxy]piperidine-1-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2NC(=O)N3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2NC(=O)N3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C22H26FN5O6S/c1-22(2,3)34-21(30)27-9-7-13(8-10-27)33-19-17-18(24-12-25-19)28(20(29)26-17)16-6-5-14(11-15(16)23)35(4,31)32/h5-6,11-13H,7-10H2,1-4H3,(H,26,29)

>  <InChI Key>
AXLNAZYMBNKFJO-UHFFFAOYSA-N

