
 CHEMBL275421

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.0945   -2.7050   -1.5059 C   0  0  0  0  0
    5.2948   -1.4560   -1.2765 C   0  0  0  0  0
    5.9147   -0.1968   -1.3524 C   0  0  0  0  0
    5.1999    0.9833   -1.1068 C   0  0  0  0  0
    3.8412    0.8753   -0.7725 C   0  0  0  0  0
    3.2183   -0.3717   -0.6795 C   0  0  0  0  0
    3.9445   -1.5339   -0.9251 C   0  0  0  0  0
    5.8112    2.2544   -1.1763 N   0  0  0  0  0
    7.1632    2.5969   -1.4686 C   0  0  0  0  0
    8.0885    1.8501   -1.7505 O   0  0  0  0  0
    7.2029    3.9690   -1.3546 N   0  0  0  0  0
    8.2423    4.8868   -1.5078 C   0  0  0  0  0
    9.5453    4.5145   -1.8502 C   0  0  0  0  0
   10.5364    5.4891   -1.9795 C   0  0  0  0  0
   10.2296    6.8320   -1.7685 C   0  0  0  0  0
    8.9283    7.2052   -1.4279 C   0  0  0  0  0
    7.9236    6.2439   -1.2938 C   0  0  0  0  0
    6.6283    6.6850   -0.9427 N   0  0  0  0  0
    5.6701    5.8140   -0.8038 C   0  0  0  0  0
    5.9539    4.3447   -1.0205 C   0  0  0  0  0
    5.0730    3.3963   -0.9005 N   0  0  0  0  0
    4.3813    6.1505   -0.4559 N   0  0  0  0  0
    3.8905    7.5108   -0.3205 C   0  0  0  0  0
    3.5405    8.1032   -1.6904 C   0  0  0  0  0
    2.2889    7.4803   -2.3073 C   0  0  0  0  0
    1.0989    7.5459   -1.3556 C   0  0  0  0  0
    1.4208    6.9167   -0.0046 C   0  0  0  0  0
    2.6769    7.5256    0.6206 C   0  0  0  0  0
    6.8817   -2.5335   -2.2476 H   0  0  0  0  0
    5.4597   -3.5115   -1.8876 H   0  0  0  0  0
    6.5552   -3.0313   -0.5684 H   0  0  0  0  0
    6.9707   -0.1643   -1.6061 H   0  0  0  0  0
    3.2502    1.7652   -0.5717 H   0  0  0  0  0
    2.1673   -0.4335   -0.4103 H   0  0  0  0  0
    3.4520   -2.4999   -0.8403 H   0  0  0  0  0
    9.8137    3.4753   -2.0198 H   0  0  0  0  0
   11.5503    5.1978   -2.2445 H   0  0  0  0  0
   11.0027    7.5900   -1.8677 H   0  0  0  0  0
    8.6905    8.2529   -1.2623 H   0  0  0  0  0
    3.6926    5.4065   -0.5300 H   0  0  0  0  0
    4.6741    8.1249    0.1404 H   0  0  0  0  0
    4.3800    7.9931   -2.3868 H   0  0  0  0  0
    3.3710    9.1815   -1.5727 H   0  0  0  0  0
    2.0414    8.0044   -3.2377 H   0  0  0  0  0
    2.4882    6.4360   -2.5758 H   0  0  0  0  0
    0.8065    8.5929   -1.2088 H   0  0  0  0  0
    0.2394    7.0354   -1.8047 H   0  0  0  0  0
    0.5718    7.0535    0.6750 H   0  0  0  0  0
    1.5504    5.8348   -0.1273 H   0  0  0  0  0
    2.4587    8.5653    0.8966 H   0  0  0  0  0
    2.9110    6.9946    1.5514 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL275421

>  <PubChem CID>
10667072

>  <Formula>
C22H23N5O

>  <Molecular Weight>
373.460000

>  <IUPAC Name>
4-(cyclohexylamino)-2-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC5CCCCC5

>  <Isomeric SMILES>
CC1=CC(=CC=C1)N2C(=O)N3C4=CC=CC=C4N=C(C3=N2)NC5CCCCC5

>  <InChI Std. ID>
InChI=1S/C22H23N5O/c1-15-8-7-11-17(14-15)27-22(28)26-19-13-6-5-12-18(19)24-20(21(26)25-27)23-16-9-3-2-4-10-16/h5-8,11-14,16H,2-4,9-10H2,1H3,(H,23,24)

>  <InChI Key>
AMXKVGAJMUQALJ-UHFFFAOYSA-N

