
 CHEMBL2316269

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.4187   -2.6288 C   0  0  0  0  0
    3.7115    6.0863   -2.3023 C   0  0  0  0  0
    3.9033    5.8169   -0.8096 C   0  0  0  0  0
    5.3597    5.4765   -0.4850 C   0  0  0  0  0
    5.5521    5.2282    1.0153 C   0  0  0  0  0
    6.9425    4.8511    1.3209 N   0  0  0  0  0
    7.3105    3.4979    1.3584 C   0  0  0  0  0
    8.5723    3.0149    1.3709 C   0  0  0  0  0
    9.7118    3.9808    1.2907 C   0  0  0  0  0
   10.8849    3.6165    1.3156 O   0  0  0  0  0
    9.3060    5.3664    1.2126 C   0  0  0  0  0
    7.9793    5.7454    1.2736 C   0  0  0  0  0
    7.9953    7.1153    1.3376 N   0  0  0  0  0
    9.2248    7.6330    1.1055 N   0  0  0  0  0
   10.0327    6.5642    1.0447 C   0  0  0  0  0
   11.4988    6.7427    0.8271 C   0  0  0  0  0
   11.9546    6.2517   -0.5404 C   0  0  0  0  0
    6.9571    8.0194    1.7668 C   0  0  0  0  0
    8.7457    1.5382    1.4818 C   0  0  0  0  0
    7.7884    0.7799    1.3636 O   0  0  0  0  0
   10.0237    1.1126    1.7543 N   0  0  0  0  0
   10.4228   -0.2806    1.9732 C   0  0  0  0  0
    9.6458   -0.9182    3.1538 C   0  0  0  0  0
   10.1101   -2.3647    3.3920 C   0  0  0  0  0
   11.6073   -2.3655    3.7352 C   0  0  0  0  0
   12.4106   -1.7557    2.5758 C   0  0  0  0  0
   11.9337   -0.3142    2.3316 C   0  0  0  0  0
   12.1759   -2.5865    1.3046 C   0  0  0  0  0
   10.6815   -2.5856    0.9450 C   0  0  0  0  0
    9.8789   -3.1858    2.1120 C   0  0  0  0  0
   10.2166   -1.1387    0.7016 C   0  0  0  0  0
    2.1518    6.6135   -3.7001 H   0  0  0  0  0
    1.9330    7.3097   -2.0855 H   0  0  0  0  0
    1.6010    5.5887   -2.3639 H   0  0  0  0  0
    4.3503    6.9205   -2.6149 H   0  0  0  0  0
    4.0176    5.2079   -2.8823 H   0  0  0  0  0
    3.2551    4.9879   -0.5002 H   0  0  0  0  0
    3.5957    6.6995   -0.2357 H   0  0  0  0  0
    6.0082    6.2954   -0.8182 H   0  0  0  0  0
    5.6633    4.5862   -1.0497 H   0  0  0  0  0
    4.8757    4.4232    1.3330 H   0  0  0  0  0
    5.2389    6.0981    1.5974 H   0  0  0  0  0
    6.4580    2.8214    1.3929 H   0  0  0  0  0
   12.0520    6.2139    1.6117 H   0  0  0  0  0
   11.7611    7.8039    0.9218 H   0  0  0  0  0
   11.8010    5.1737   -0.6529 H   0  0  0  0  0
   13.0217    6.4523   -0.6788 H   0  0  0  0  0
   11.4050    6.7509   -1.3455 H   0  0  0  0  0
    6.4563    7.5930    2.6396 H   0  0  0  0  0
    6.2625    8.1743    0.9397 H   0  0  0  0  0
    7.4044    8.9740    2.0590 H   0  0  0  0  0
   10.7634    1.8155    1.7543 H   0  0  0  0  0
    8.5671   -0.9227    2.9604 H   0  0  0  0  0
    9.7908   -0.3232    4.0652 H   0  0  0  0  0
    9.5411   -2.8026    4.2197 H   0  0  0  0  0
   11.9465   -3.3905    3.9290 H   0  0  0  0  0
   11.7816   -1.7934    4.6547 H   0  0  0  0  0
   13.4773   -1.7555    2.8261 H   0  0  0  0  0
   12.5241    0.1383    1.5236 H   0  0  0  0  0
   12.1227    0.2945    3.2261 H   0  0  0  0  0
   12.5231   -3.6155    1.4602 H   0  0  0  0  0
   12.7621   -2.1749    0.4739 H   0  0  0  0  0
   10.5196   -3.1817    0.0400 H   0  0  0  0  0
    8.8105   -3.1996    1.8635 H   0  0  0  0  0
   10.1807   -4.2274    2.2767 H   0  0  0  0  0
   10.7725   -0.7049   -0.1401 H   0  0  0  0  0
    9.1623   -1.1461    0.4010 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 58  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316269

>  <PubChem CID>
71562902

>  <Formula>
C25H36N4O2

>  <Molecular Weight>
424.589000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2CC)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2CC)C)C(=O)NC34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C25H36N4O2/c1-4-6-7-8-29-15-19(22(30)21-20(5-2)27-28(3)24(21)29)23(31)26-25-12-16-9-17(13-25)11-18(10-16)14-25/h15-18H,4-14H2,1-3H3,(H,26,31)

>  <InChI Key>
JGBRLAUJLHTDKZ-UHFFFAOYSA-N

