
 CHEMBL2316286

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.8352    0.5789    3.8600 C   0  0  0  0  0
    2.1575    0.8637    2.4022 C   0  0  0  0  0
    2.9739    2.1465    2.2424 C   0  0  0  0  0
    3.2907    2.4132    0.7685 C   0  0  0  0  0
    4.0640    3.6507    0.6113 N   0  0  0  0  0
    5.4642    3.6134    0.6944 C   0  0  0  0  0
    6.3040    4.6582    0.5315 C   0  0  0  0  0
    5.7191    6.0046    0.2427 C   0  0  0  0  0
    6.4120    7.0064    0.0933 O   0  0  0  0  0
    4.2735    6.0151    0.1609 C   0  0  0  0  0
    3.5090    4.8773    0.3475 C   0  0  0  0  0
    2.2046    5.2868    0.2009 N   0  0  0  0  0
    2.0987    6.6062   -0.0901 N   0  0  0  0  0
    3.3602    7.0517   -0.1134 C   0  0  0  0  0
    3.6509    8.4744   -0.4161 C   0  0  0  0  0
    0.9739    4.5420    0.2938 C   0  0  0  0  0
    7.7677    4.3924    0.6298 C   0  0  0  0  0
    8.2014    3.2692    0.8763 O   0  0  0  0  0
    8.5872    5.4740    0.4206 N   0  0  0  0  0
   10.0391    5.3902    0.5143 C   0  0  0  0  0
   10.7045    6.4929   -0.3197 C   0  0  0  0  0
   10.5807    7.8783    0.3146 C   0  0  0  0  0
   11.0756    7.8845    1.7570 C   0  0  0  0  0
   10.3733    6.8223    2.5963 C   0  0  0  0  0
   10.5112    5.4335    1.9745 C   0  0  0  0  0
    1.2592   -0.3480    3.9456 H   0  0  0  0  0
    1.2420    1.3887    4.2962 H   0  0  0  0  0
    2.7503    0.4653    4.4498 H   0  0  0  0  0
    1.2217    0.9454    1.8371 H   0  0  0  0  0
    2.7142    0.0157    1.9863 H   0  0  0  0  0
    3.9080    2.0601    2.8117 H   0  0  0  0  0
    2.4264    2.9922    2.6741 H   0  0  0  0  0
    2.3828    2.4205    0.1615 H   0  0  0  0  0
    3.8740    1.5698    0.3737 H   0  0  0  0  0
    5.8543    2.6183    0.9033 H   0  0  0  0  0
    2.7316    9.0625   -0.5058 H   0  0  0  0  0
    4.1979    8.5570   -1.3609 H   0  0  0  0  0
    4.2587    8.9203    0.3773 H   0  0  0  0  0
    0.9082    3.8699   -0.5643 H   0  0  0  0  0
    0.1258    5.2333    0.2701 H   0  0  0  0  0
    0.9514    3.9987    1.2384 H   0  0  0  0  0
    8.1570    6.3899    0.2915 H   0  0  0  0  0
   10.3277    4.4196    0.0915 H   0  0  0  0  0
   10.2772    6.5163   -1.3294 H   0  0  0  0  0
   11.7701    6.2551   -0.4321 H   0  0  0  0  0
   11.1569    8.6019   -0.2735 H   0  0  0  0  0
    9.5362    8.2102    0.2853 H   0  0  0  0  0
   12.1578    7.7046    1.7717 H   0  0  0  0  0
   10.9112    8.8734    2.1996 H   0  0  0  0  0
   10.7987    6.8141    3.6064 H   0  0  0  0  0
    9.3121    7.0783    2.7005 H   0  0  0  0  0
   11.5672    5.1361    2.0123 H   0  0  0  0  0
    9.9587    4.7082    2.5831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316286

>  <PubChem CID>
71562537

>  <Formula>
C19H28N4O2

>  <Molecular Weight>
344.459000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3CCCCC3

>  <Isomeric SMILES>
CCCCN1C=C(C(=O)C2=C1N(N=C2C)C)C(=O)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C19H28N4O2/c1-4-5-11-23-12-15(18(25)20-14-9-7-6-8-10-14)17(24)16-13(2)21-22(3)19(16)23/h12,14H,4-11H2,1-3H3,(H,20,25)

>  <InChI Key>
CCRVBVOPXQWFCB-UHFFFAOYSA-N

