
 CHEMBL2316271

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.7240    2.9002    3.1464 C   0  0  0  0  0
    2.2373    2.7554    3.1612 C   0  0  0  0  0
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    6.3352    1.5574    1.0231 H   0  0  0  0  0
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    5.9200    6.3584    1.9249 H   0  0  0  0  0
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   10.4502   -1.3914    1.9834 H   0  0  0  0  0
   11.8731   -0.7428    1.1842 H   0  0  0  0  0
   12.2980   -3.0550    2.0165 H   0  0  0  0  0
   13.4679   -2.3117   -0.0589 H   0  0  0  0  0
   13.1253   -4.0390   -0.1223 H   0  0  0  0  0
   12.5300   -2.9366   -2.2833 H   0  0  0  0  0
   12.0139   -0.6818   -1.3709 H   0  0  0  0  0
   10.6769   -1.2753   -2.3427 H   0  0  0  0  0
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    8.5810   -2.2366   -1.2095 H   0  0  0  0  0
    8.4800   -2.3390    0.5398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2316271

>  <PubChem CID>
71563026

>  <Formula>
C27H40N4O2

>  <Molecular Weight>
452.643000

>  <IUPAC Name>
N-(1-adamantyl)-3-tert-butyl-1-methyl-4-oxo-7-pentylpyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C(C)(C)C)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C(C)(C)C)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C27H40N4O2/c1-6-7-8-9-31-16-20(22(32)21-23(26(2,3)4)29-30(5)25(21)31)24(33)28-27-13-17-10-18(14-27)12-19(11-17)15-27/h16-19H,6-15H2,1-5H3,(H,28,33)

>  <InChI Key>
HVARCGCHTAQUHJ-UHFFFAOYSA-N

