
 CHEMBL2316278

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.7387    2.4800    3.1955 C   0  0  0  0  0
    1.8274    3.7958    2.4391 C   0  0  0  0  0
    2.7820    3.7503    1.2456 C   0  0  0  0  0
    4.2569    3.5964    1.6333 C   0  0  0  0  0
    5.1414    3.6561    0.3843 C   0  0  0  0  0
    6.5680    3.4935    0.7150 N   0  0  0  0  0
    7.0978    2.1980    0.7980 C   0  0  0  0  0
    8.3980    1.8615    0.6772 C   0  0  0  0  0
    9.3984    2.9479    0.4248 C   0  0  0  0  0
   10.5861    2.6922    0.2458 O   0  0  0  0  0
    8.8449    4.2911    0.4030 C   0  0  0  0  0
    7.4828    4.5038    0.5450 C   0  0  0  0  0
    7.3165    5.8623    0.5114 N   0  0  0  0  0
    8.4609    6.5213    0.2458 N   0  0  0  0  0
    9.4200    5.5798    0.2063 C   0  0  0  0  0
   10.8084    5.9919   -0.0383 C   0  0  0  0  0
   11.0677    7.0946   -0.8735 C   0  0  0  0  0
   12.3754    7.5272   -1.1167 C   0  0  0  0  0
   13.4423    6.8569   -0.5272 C   0  0  0  0  0
   13.2093    5.7713    0.3122 C   0  0  0  0  0
   11.8977    5.3505    0.5662 C   0  0  0  0  0
   15.0536    7.3796   -0.8266 Cl  0  0  0  0  0
    6.1473    6.6640    0.7744 C   0  0  0  0  0
    8.7523    0.4098    0.7229 C   0  0  0  0  0
    7.8988   -0.4598    0.8869 O   0  0  0  0  0
   10.0779    0.1250    0.5381 N   0  0  0  0  0
   10.6278   -1.2283    0.4447 C   0  0  0  0  0
   11.9094   -1.1591   -0.3976 C   0  0  0  0  0
   12.6840   -2.4640   -0.5605 C   0  0  0  0  0
   13.4170   -2.8710    0.7128 C   0  0  0  0  0
   12.5872   -3.6900    1.6954 C   0  0  0  0  0
   11.1110   -3.3260    1.8205 C   0  0  0  0  0
   10.8154   -1.8275    1.8475 C   0  0  0  0  0
    0.9725    2.5468    3.9747 H   0  0  0  0  0
    2.6866    2.2319    3.6813 H   0  0  0  0  0
    1.4665    1.6587    2.5249 H   0  0  0  0  0
    2.1231    4.5965    3.1265 H   0  0  0  0  0
    0.8261    4.0493    2.0698 H   0  0  0  0  0
    2.6592    4.6806    0.6771 H   0  0  0  0  0
    2.4905    2.9318    0.5757 H   0  0  0  0  0
    4.4125    2.6424    2.1495 H   0  0  0  0  0
    4.5408    4.3842    2.3394 H   0  0  0  0  0
    4.9542    4.5760   -0.1772 H   0  0  0  0  0
    4.8418    2.8515   -0.3023 H   0  0  0  0  0
    6.3368    1.4320    0.9403 H   0  0  0  0  0
   10.2413    7.6312   -1.3369 H   0  0  0  0  0
   12.5478    8.3847   -1.7605 H   0  0  0  0  0
   14.0399    5.2486    0.7799 H   0  0  0  0  0
   11.7493    4.5225    1.2528 H   0  0  0  0  0
    5.5916    6.2334    1.6067 H   0  0  0  0  0
    5.5440    6.7081   -0.1350 H   0  0  0  0  0
    6.4578    7.6766    1.0508 H   0  0  0  0  0
   10.7283    0.9056    0.4403 H   0  0  0  0  0
    9.8871   -1.8320   -0.0951 H   0  0  0  0  0
   12.5814   -0.3924    0.0124 H   0  0  0  0  0
   11.6367   -0.7992   -1.3993 H   0  0  0  0  0
   12.0349   -3.2673   -0.9262 H   0  0  0  0  0
   13.4389   -2.2966   -1.3397 H   0  0  0  0  0
   14.2972   -3.4670    0.4406 H   0  0  0  0  0
   13.8094   -1.9801    1.2193 H   0  0  0  0  0
   12.6509   -4.7496    1.4160 H   0  0  0  0  0
   13.0601   -3.6165    2.6831 H   0  0  0  0  0
   10.5432   -3.8063    1.0137 H   0  0  0  0  0
   10.7394   -3.7760    2.7499 H   0  0  0  0  0
    9.8819   -1.6913    2.4091 H   0  0  0  0  0
   11.5840   -1.2828    2.4091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 24  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 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2316278

>  <PubChem CID>
71563147

>  <Formula>
C26H33ClN4O2

>  <Molecular Weight>
469.026000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C3=CC=C(C=C3)Cl)C)C(=O)NC4CCCCCC4

>  <Isomeric SMILES>
CCCCCN1C=C(C(=O)C2=C1N(N=C2C3=CC=C(C=C3)Cl)C)C(=O)NC4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C26H33ClN4O2/c1-3-4-9-16-31-17-21(25(33)28-20-10-7-5-6-8-11-20)24(32)22-23(29-30(2)26(22)31)18-12-14-19(27)15-13-18/h12-15,17,20H,3-11,16H2,1-2H3,(H,28,33)

>  <InChI Key>
ARVFXAYGEHUEPX-UHFFFAOYSA-N

