
 CHEMBL1514741

 54 58  0  0  0  0  0  0  0  0999 V2000
    5.2216    0.2541    7.8226 C   0  0  0  0  0
    5.6516   -1.0219    7.4712 C   0  0  0  0  0
    6.2276   -1.2436    6.2188 C   0  0  0  0  0
    6.3771   -0.1955    5.2951 C   0  0  0  0  0
    5.9500    1.0856    5.6688 C   0  0  0  0  0
    5.3701    1.3062    6.9219 C   0  0  0  0  0
    7.0735   -0.4779    3.9817 C   0  0  0  0  0
    6.5966    0.3299    2.7678 C   0  0  0  0  0
    7.3342   -0.0157    1.5636 N   0  0  0  0  0
    7.0678   -1.1680    0.8621 C   0  0  0  0  0
    6.2274   -1.9937    1.1875 O   0  0  0  0  0
    7.9237   -1.4440   -0.2939 C   0  0  0  0  0
    8.4485   -2.7393   -0.4566 C   0  0  0  0  0
    9.3194   -3.0785   -1.5232 C   0  0  0  0  0
    9.7853   -2.1962   -2.4550 N   0  0  0  0  0
    9.2623   -0.9532   -2.3477 C   0  0  0  0  0
    9.5110    0.0627   -3.1701 N   0  0  0  0  0
    8.6842    1.0239   -2.7404 N   0  0  0  0  0
    7.9222    0.6968   -1.6363 C   0  0  0  0  0
    8.3373   -0.5866   -1.3158 C   0  0  0  0  0
    6.8680    1.6014   -1.1767 C   0  0  0  0  0
    7.1086    2.9792   -1.0626 C   0  0  0  0  0
    6.0850    3.8525   -0.6841 C   0  0  0  0  0
    4.8137    3.3581   -0.4034 C   0  0  0  0  0
    4.5613    1.9935   -0.5123 C   0  0  0  0  0
    5.5782    1.1231   -0.9117 C   0  0  0  0  0
    9.7782   -4.4760   -1.7252 C   0  0  0  0  0
    8.9655   -5.5812   -1.4047 C   0  0  0  0  0
    9.3942   -6.8932   -1.6328 C   0  0  0  0  0
   10.6454   -7.1312   -2.1923 C   0  0  0  0  0
   11.4672   -6.0589   -2.5246 C   0  0  0  0  0
   11.0366   -4.7484   -2.2943 C   0  0  0  0  0
    4.7776    0.4294    8.7987 H   0  0  0  0  0
    5.5453   -1.8452    8.1727 H   0  0  0  0  0
    6.5663   -2.2471    5.9678 H   0  0  0  0  0
    6.0680    1.9350    5.0022 H   0  0  0  0  0
    5.0413    2.3047    7.1989 H   0  0  0  0  0
    6.9597   -1.5448    3.7492 H   0  0  0  0  0
    8.1481   -0.3103    4.1291 H   0  0  0  0  0
    6.7462    1.4034    2.9202 H   0  0  0  0  0
    5.5288    0.1579    2.5881 H   0  0  0  0  0
    8.0694    0.6050    1.2522 H   0  0  0  0  0
    8.1734   -3.4986    0.2739 H   0  0  0  0  0
    8.6415    1.8830   -3.2781 H   0  0  0  0  0
    8.0923    3.3952   -1.2677 H   0  0  0  0  0
    6.2787    4.9198   -0.6115 H   0  0  0  0  0
    4.0171    4.0356   -0.1060 H   0  0  0  0  0
    3.5704    1.6019   -0.2951 H   0  0  0  0  0
    5.3413    0.0659   -1.0151 H   0  0  0  0  0
    7.9670   -5.4378   -0.9970 H   0  0  0  0  0
    8.7421   -7.7269   -1.3848 H   0  0  0  0  0
   10.9746   -8.1496   -2.3798 H   0  0  0  0  0
   12.4410   -6.2367   -2.9735 H   0  0  0  0  0
   11.6932   -3.9259   -2.5767 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1514741

>  <PubChem CID>
15988389

>  <Formula>
C27H22N4O

>  <Molecular Weight>
418.500000

>  <IUPAC Name>
3,6-diphenyl-N-(2-phenylethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C2=CC(=NC3=NNC(=C23)C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)C2=CC(=NC3=NNC(=C23)C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H22N4O/c32-27(28-17-16-19-10-4-1-5-11-19)22-18-23(20-12-6-2-7-13-20)29-26-24(22)25(30-31-26)21-14-8-3-9-15-21/h1-15,18H,16-17H2,(H,28,32)(H,29,30,31)

>  <InChI Key>
AHQPUXUCWRPAOH-UHFFFAOYSA-N

