
 CHEMBL2316289

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.9412    4.6414    3.5484 C   0  0  0  0  0
    2.4191    4.3376    3.6931 C   0  0  0  0  0
    3.0493    4.5649    2.4344 O   0  0  0  0  0
    4.4350    4.2143    2.4634 C   0  0  0  0  0
    5.0396    4.5013    1.0876 C   0  0  0  0  0
    6.4871    4.2460    1.0582 N   0  0  0  0  0
    6.9597    2.9465    0.8252 C   0  0  0  0  0
    8.2169    2.6109    0.4673 C   0  0  0  0  0
    9.2201    3.7002    0.2629 C   0  0  0  0  0
   10.3514    3.4809   -0.1603 O   0  0  0  0  0
    8.7311    5.0200    0.6002 C   0  0  0  0  0
    7.4209    5.2451    0.9789 C   0  0  0  0  0
    7.3462    6.5858    1.2698 N   0  0  0  0  0
    8.5062    7.2391    1.0214 N   0  0  0  0  0
    9.3559    6.2823    0.6252 C   0  0  0  0  0
   10.7626    6.6169    0.2939 C   0  0  0  0  0
    6.2788    7.3438    1.8747 C   0  0  0  0  0
    8.4999    1.1661    0.2605 C   0  0  0  0  0
    7.7741    0.3000    0.7447 O   0  0  0  0  0
    9.5906    0.8765   -0.5229 N   0  0  0  0  0
    9.9866   -0.4885   -0.8526 C   0  0  0  0  0
   11.3560   -0.4867   -1.5461 C   0  0  0  0  0
   11.7868   -1.8861   -1.9790 C   0  0  0  0  0
   10.7289   -2.5600   -2.8468 C   0  0  0  0  0
    9.3737   -2.5824   -2.1508 C   0  0  0  0  0
    8.9356   -1.1804   -1.7376 C   0  0  0  0  0
    0.4187    4.4996    4.4985 H   0  0  0  0  0
    0.4867    3.9892    2.7952 H   0  0  0  0  0
    0.7889    5.6719    3.2102 H   0  0  0  0  0
    2.5559    3.2941    3.9972 H   0  0  0  0  0
    2.8645    4.9947    4.4476 H   0  0  0  0  0
    4.5376    3.1504    2.7073 H   0  0  0  0  0
    4.9434    4.7951    3.2402 H   0  0  0  0  0
    4.7874    5.5139    0.7590 H   0  0  0  0  0
    4.5390    3.8619    0.3460 H   0  0  0  0  0
    6.1925    2.1826    0.9393 H   0  0  0  0  0
   10.9547    7.6902    0.3958 H   0  0  0  0  0
   10.9917    6.3299   -0.7372 H   0  0  0  0  0
   11.4478    6.0874    0.9634 H   0  0  0  0  0
    5.8652    6.7772    2.7091 H   0  0  0  0  0
    5.5241    7.5540    1.1153 H   0  0  0  0  0
    6.6764    8.2879    2.2600 H   0  0  0  0  0
   10.2002    1.6439   -0.8061 H   0  0  0  0  0
   10.0648   -1.0368    0.0949 H   0  0  0  0  0
   12.1134   -0.0631   -0.8755 H   0  0  0  0  0
   11.3237    0.1678   -2.4273 H   0  0  0  0  0
   12.7304   -1.8260   -2.5324 H   0  0  0  0  0
   11.9755   -2.5008   -1.0904 H   0  0  0  0  0
   10.6406   -2.0242   -3.7999 H   0  0  0  0  0
   11.0402   -3.5836   -3.0829 H   0  0  0  0  0
    8.6229   -3.0217   -2.8171 H   0  0  0  0  0
    9.4278   -3.2250   -1.2630 H   0  0  0  0  0
    8.7495   -0.5751   -2.6345 H   0  0  0  0  0
    7.9757   -1.2558   -1.2144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 36  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
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
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 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316289

>  <PubChem CID>
71562646

>  <Formula>
C19H28N4O3

>  <Molecular Weight>
360.458000

>  <IUPAC Name>
N-cyclohexyl-7-(2-ethoxyethyl)-1,3-dimethyl-4-oxopyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3CCCCC3

>  <Isomeric SMILES>
CCOCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C19H28N4O3/c1-4-26-11-10-23-12-15(18(25)20-14-8-6-5-7-9-14)17(24)16-13(2)21-22(3)19(16)23/h12,14H,4-11H2,1-3H3,(H,20,25)

>  <InChI Key>
CFPCMFLPKKZGMJ-UHFFFAOYSA-N

