
 CHEMBL2316300

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.1568    3.7062    3.8276 C   0  0  0  0  0
    2.6735    3.6178    3.7778 C   0  0  0  0  0
    3.1970    3.7499    2.3480 C   0  0  0  0  0
    4.7220    3.6441    2.3052 C   0  0  0  0  0
    5.2457    3.7404    0.8699 C   0  0  0  0  0
    6.7090    3.6060    0.8391 N   0  0  0  0  0
    7.2911    2.3332    0.9168 C   0  0  0  0  0
    8.5797    2.0247    0.6560 C   0  0  0  0  0
    9.4958    3.1148    0.2010 C   0  0  0  0  0
   10.6628    2.9023   -0.1183 O   0  0  0  0  0
    8.8842    4.4279    0.1791 C   0  0  0  0  0
    7.5556    4.6295    0.5058 C   0  0  0  0  0
    7.3689    5.9886    0.4627 N   0  0  0  0  0
    8.4579    6.6509    0.0037 N   0  0  0  0  0
    9.3898    5.7014   -0.1515 C   0  0  0  0  0
   10.7528    6.0548   -0.6165 C   0  0  0  0  0
    6.2553    6.7861    0.9131 C   0  0  0  0  0
    8.9827    0.6013    0.8237 C   0  0  0  0  0
    8.2240   -0.2030    1.3615 O   0  0  0  0  0
   10.2225    0.2605    0.3410 N   0  0  0  0  0
   10.8100   -1.0839    0.4176 C   0  0  0  0  0
   11.0804   -1.4957    1.8837 C   0  0  0  0  0
   11.7299   -2.8877    1.9428 C   0  0  0  0  0
   13.0662   -2.8636    1.1861 C   0  0  0  0  0
   12.8390   -2.4735   -0.2906 C   0  0  0  0  0
   12.1666   -1.0815   -0.3366 C   0  0  0  0  0
   11.8904   -3.5079   -0.9374 C   0  0  0  0  0
   10.5396   -3.5491   -0.1923 C   0  0  0  0  0
   10.7937   -3.9151    1.2875 C   0  0  0  0  0
    9.9001   -2.1445   -0.2538 C   0  0  0  0  0
    9.6067   -4.5791   -0.8374 C   0  0  0  0  0
   14.1738   -2.4464   -1.0415 C   0  0  0  0  0
    0.8049    3.5992    4.8584 H   0  0  0  0  0
    0.6974    2.9136    3.2282 H   0  0  0  0  0
    0.8075    4.6714    3.4474 H   0  0  0  0  0
    2.9905    2.6582    4.2028 H   0  0  0  0  0
    3.1016    4.4079    4.4055 H   0  0  0  0  0
    2.8822    4.7120    1.9263 H   0  0  0  0  0
    2.7569    2.9630    1.7231 H   0  0  0  0  0
    5.0298    2.6901    2.7507 H   0  0  0  0  0
    5.1679    4.4319    2.9230 H   0  0  0  0  0
    4.9038    4.6621    0.3916 H   0  0  0  0  0
    4.8031    2.9338    0.2691 H   0  0  0  0  0
    6.5847    1.5599    1.2151 H   0  0  0  0  0
   10.8664    7.1368   -0.7422 H   0  0  0  0  0
   10.9607    5.5799   -1.5806 H   0  0  0  0  0
   11.5039    5.7198    0.1056 H   0  0  0  0  0
    5.8235    6.3375    1.8079 H   0  0  0  0  0
    5.5251    6.8493    0.1038 H   0  0  0  0  0
    6.6100    7.7892    1.1684 H   0  0  0  0  0
   10.8142    1.0160   -0.0056 H   0  0  0  0  0
   10.1506   -1.5074    2.4648 H   0  0  0  0  0
   11.7344   -0.7585    2.3681 H   0  0  0  0  0
   11.9060   -3.1658    2.9882 H   0  0  0  0  0
   13.7499   -2.1522    1.6669 H   0  0  0  0  0
   13.5437   -3.8501    1.2495 H   0  0  0  0  0
   12.8356   -0.3290    0.1039 H   0  0  0  0  0
   12.0109   -0.7738   -1.3800 H   0  0  0  0  0
   12.3552   -4.5030   -0.9230 H   0  0  0  0  0
   11.7271   -3.2563   -1.9941 H   0  0  0  0  0
    9.8449   -3.9521    1.8384 H   0  0  0  0  0
   11.2378   -4.9164    1.3594 H   0  0  0  0  0
    9.7070   -1.8595   -1.2971 H   0  0  0  0  0
    8.9196   -2.1854    0.2337 H   0  0  0  0  0
    8.6440   -4.6210   -0.3157 H   0  0  0  0  0
   10.0451   -5.5826   -0.8094 H   0  0  0  0  0
    9.4070   -4.3298   -1.8854 H   0  0  0  0  0
   14.8661   -1.7256   -0.5930 H   0  0  0  0  0
   14.0312   -2.1654   -2.0908 H   0  0  0  0  0
   14.6572   -3.4297   -1.0228 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 18  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 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
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 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 32  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 31  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316300

>  <PubChem CID>
71717393

>  <Formula>
C26H38N4O2

>  <Molecular Weight>
438.616000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H38N4O2/c1-6-7-8-9-30-13-19(21(31)20-17(2)28-29(5)23(20)30)22(32)27-26-12-18-10-24(3,15-26)14-25(4,11-18)16-26/h13,18H,6-12,14-16H2,1-5H3,(H,27,32)

>  <InChI Key>
JGJAHDJMUVNSEP-UHFFFAOYSA-N

