
 CHEMBL16539

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.9314    0.7302   -0.2589 C   0  0  0  0  0
    2.4006    0.4443   -0.3395 C   0  0  0  0  0
    2.8931   -0.8482   -0.1502 C   0  0  0  0  0
    4.2710   -1.1010   -0.2031 C   0  0  0  0  0
    5.1989   -0.0752   -0.4401 C   0  0  0  0  0
    4.6840    1.2203   -0.6010 C   0  0  0  0  0
    3.3097    1.4815   -0.5518 C   0  0  0  0  0
    6.5684   -0.3115   -0.4960 N   0  0  0  0  0
    7.1895   -1.6419   -0.5567 C   0  0  0  0  0
    8.5558   -1.2911   -0.8574 N   0  0  0  0  0
    9.6341   -2.1066   -1.1209 C   0  0  0  0  0
    9.5830   -3.5003   -1.0169 C   0  0  0  0  0
   10.7112   -4.2790   -1.2937 C   0  0  0  0  0
   11.9077   -3.6747   -1.6763 C   0  0  0  0  0
   11.9848   -2.2876   -1.7848 C   0  0  0  0  0
   10.8583   -1.5100   -1.5106 C   0  0  0  0  0
   10.9579   -0.1083   -1.6330 N   0  0  0  0  0
    9.9063    0.7590   -1.4074 C   0  0  0  0  0
   10.0062    1.9707   -1.5152 O   0  0  0  0  0
    8.6065    0.0728   -1.0156 C   0  0  0  0  0
    7.4695    0.6996   -0.8255 N   0  0  0  0  0
    0.3417   -0.1767   -0.4294 H   0  0  0  0  0
    0.6383    1.4574   -1.0234 H   0  0  0  0  0
    0.6805    1.1288    0.7288 H   0  0  0  0  0
    2.2099   -1.6724    0.0416 H   0  0  0  0  0
    4.5982   -2.1235   -0.0442 H   0  0  0  0  0
    5.3662    2.0515   -0.7711 H   0  0  0  0  0
    2.9627    2.5039   -0.6818 H   0  0  0  0  0
    6.7527   -2.2456   -1.3600 H   0  0  0  0  0
    7.1082   -2.1567    0.4063 H   0  0  0  0  0
    8.6693   -4.0057   -0.7173 H   0  0  0  0  0
   10.6560   -5.3621   -1.2090 H   0  0  0  0  0
   12.7814   -4.2861   -1.8901 H   0  0  0  0  0
   12.9225   -1.8278   -2.0845 H   0  0  0  0  0
   11.8310    0.3223   -1.9043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL16539

>  <PubChem CID>
10778962

>  <Formula>
C16H14N4O

>  <Molecular Weight>
278.315000

>  <IUPAC Name>
2-(4-methylphenyl)-1,5-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2CN3C4=CC=CC=C4NC(=O)C3=N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2CN3C4=CC=CC=C4NC(=O)C3=N2

>  <InChI Std. ID>
InChI=1S/C16H14N4O/c1-11-6-8-12(9-7-11)20-10-19-14-5-3-2-4-13(14)17-16(21)15(19)18-20/h2-9H,10H2,1H3,(H,17,21)

>  <InChI Key>
AKZYSDGJLBSGHC-UHFFFAOYSA-N

