
 CHEMBL2316265

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.2502    5.0629    4.5289 C   0  0  0  0  0
    2.7830    3.7616    3.8956 C   0  0  0  0  0
    3.1719    3.6280    2.4219 C   0  0  0  0  0
    4.6804    3.5028    2.1956 C   0  0  0  0  0
    4.9981    3.3502    0.7049 C   0  0  0  0  0
    6.4485    3.3029    0.4787 N   0  0  0  0  0
    7.1178    2.0698    0.4640 C   0  0  0  0  0
    8.4494    1.8849    0.3322 C   0  0  0  0  0
    9.3250    3.0901    0.2149 C   0  0  0  0  0
   10.5502    3.0093    0.1894 O   0  0  0  0  0
    8.6062    4.3432    0.1638 C   0  0  0  0  0
    7.2327    4.4167    0.3063 C   0  0  0  0  0
    6.9285    5.7543    0.2152 N   0  0  0  0  0
    8.0225    6.5272    0.0057 N   0  0  0  0  0
    9.0456    5.6662   -0.0307 C   0  0  0  0  0
   10.4285    6.1458   -0.2734 C   0  0  0  0  0
    5.6566    6.4309    0.2708 C   0  0  0  0  0
    8.9688    0.4827    0.3110 C   0  0  0  0  0
    8.1874   -0.4589    0.2011 O   0  0  0  0  0
   10.3364    0.3756    0.4637 N   0  0  0  0  0
   11.1111   -0.8007    0.4581 C   0  0  0  0  0
   10.6376   -2.0407    0.0266 C   0  0  0  0  0
   11.4763   -3.1605    0.0472 C   0  0  0  0  0
   12.7805   -3.0637    0.5290 C   0  0  0  0  0
   13.2676   -1.8244    0.9395 C   0  0  0  0  0
   12.4376   -0.6979    0.8926 C   0  0  0  0  0
   13.4992   -4.2274    0.5165 O   0  0  0  0  0
   14.5041   -4.3315    1.5190 C   0  0  0  0  0
    2.8522    5.1502    5.5453 H   0  0  0  0  0
    2.9025    5.9276    3.9544 H   0  0  0  0  0
    4.3410    5.1079    4.5963 H   0  0  0  0  0
    1.6894    3.7136    3.9702 H   0  0  0  0  0
    3.1770    2.9133    4.4664 H   0  0  0  0  0
    2.7828    4.4877    1.8628 H   0  0  0  0  0
    2.6766    2.7371    2.0153 H   0  0  0  0  0
    5.0643    2.6344    2.7458 H   0  0  0  0  0
    5.1992    4.3784    2.5994 H   0  0  0  0  0
    4.5262    4.1367    0.1121 H   0  0  0  0  0
    4.5393    2.4205    0.3390 H   0  0  0  0  0
    6.4494    1.2166    0.5696 H   0  0  0  0  0
   10.4668    7.2361   -0.3601 H   0  0  0  0  0
   10.8196    5.7200   -1.2036 H   0  0  0  0  0
   11.0876    5.8485    0.5471 H   0  0  0  0  0
    5.0665    6.1373   -0.5991 H   0  0  0  0  0
    5.8168    7.5127    0.2433 H   0  0  0  0  0
    5.1559    6.1788    1.2059 H   0  0  0  0  0
   10.8525    1.2416    0.6212 H   0  0  0  0  0
    9.6301   -2.1654   -0.3557 H   0  0  0  0  0
   11.0998   -4.1167   -0.3059 H   0  0  0  0  0
   14.2887   -1.7012    1.2839 H   0  0  0  0  0
   12.8393    0.2582    1.2207 H   0  0  0  0  0
   14.8508   -5.3689    1.5366 H   0  0  0  0  0
   14.1028   -4.0965    2.5123 H   0  0  0  0  0
   15.3640   -3.6979    1.2826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 40  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 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316265

>  <PubChem CID>
71562898

>  <Formula>
C21H26N4O3

>  <Molecular Weight>
382.464000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H26N4O3/c1-5-6-7-12-25-13-17(19(26)18-14(2)23-24(3)21(18)25)20(27)22-15-8-10-16(28-4)11-9-15/h8-11,13H,5-7,12H2,1-4H3,(H,22,27)

>  <InChI Key>
AIAGUSOMSQCWDK-UHFFFAOYSA-N

