
 CHEMBL1775175

 59 63  0  0  0  0  0  0  0  0999 V2000
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    5.5533    8.8088   -2.1494 C   0  0  0  0  0
    6.5068    8.0329   -1.5903 N   0  0  0  0  0
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    5.3709   17.3768   -6.7208 O   0  0  0  0  0
    5.7409   16.5312   -5.6186 C   0  0  0  0  0
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    2.7204    9.8884   -2.8600 H   0  0  0  0  0
    6.9114    6.3505   -0.4619 H   0  0  0  0  0
    7.9428    9.4350   -2.5515 H   0  0  0  0  0
    7.5054    9.8573   -4.9691 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1775175

>  <PubChem CID>
21897616

>  <Formula>
C22H25N5O6S

>  <Molecular Weight>
487.531000

>  <IUPAC Name>
oxolan-3-yl 4-[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)OC4CCN(CC4)C(=O)OC5CCOC5

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)N2C3=C(C=N2)C(=NC=N3)OC4CCN(CC4)C(=O)OC5CCOC5

>  <InChI Std. ID>
InChI=1S/C22H25N5O6S/c1-34(29,30)18-4-2-15(3-5-18)27-20-19(12-25-27)21(24-14-23-20)32-16-6-9-26(10-7-16)22(28)33-17-8-11-31-13-17/h2-5,12,14,16-17H,6-11,13H2,1H3

>  <InChI Key>
AOGFVKCXWUDFAJ-UHFFFAOYSA-N

