
 CHEMBL212633

 59 64  0  0  0  0  0  0  0  0999 V2000
    1.2574    1.1867   -1.3253 C   0  0  0  0  0
    2.5728    0.9468   -0.9360 C   0  0  0  0  0
    3.4011    0.1358   -1.7161 C   0  0  0  0  0
    2.9172   -0.4651   -2.8887 C   0  0  0  0  0
    1.5900   -0.1998   -3.2737 C   0  0  0  0  0
    0.7678    0.6195   -2.4981 C   0  0  0  0  0
    3.7870   -1.3643   -3.7662 C   0  0  0  0  0
    4.3471   -0.6343   -4.9885 C   0  0  0  0  0
    3.6623   -0.7130   -6.2161 C   0  0  0  0  0
    4.1367   -0.0487   -7.3498 C   0  0  0  0  0
    5.3053    0.7032   -7.2784 C   0  0  0  0  0
    5.9886    0.8054   -6.0701 C   0  0  0  0  0
    5.5057    0.1553   -4.9312 C   0  0  0  0  0
    4.8416   -2.1587   -2.9570 C   0  0  0  0  0
    5.9422   -1.7036   -2.6567 O   0  0  0  0  0
    4.3902   -3.4078   -2.5351 N   0  0  0  0  0
    5.1501   -4.3806   -1.9181 C   0  0  0  0  0
    6.4057   -4.2570   -1.6325 N   0  0  0  0  0
    7.0960   -5.3290   -1.0203 C   0  0  0  0  0
    6.4616   -6.5624   -0.7462 C   0  0  0  0  0
    7.1825   -7.6256   -0.1826 C   0  0  0  0  0
    8.5398   -7.4824    0.1174 C   0  0  0  0  0
    9.1821   -6.2734   -0.1290 C   0  0  0  0  0
    8.4494   -5.2165   -0.6853 C   0  0  0  0  0
    9.1395   -3.9637   -0.8920 N   0  0  0  0  0
   10.0102   -3.9482   -1.7741 O   0  0  0  0  0
    8.9001   -3.0504   -0.0906 O   0  0  0  0  0
    5.1005   -6.6586   -1.0615 N   0  0  0  0  0
    4.4090   -5.6422   -1.6148 C   0  0  0  0  0
    3.1498   -5.8546   -1.8565 N   0  0  0  0  0
    2.9716   -7.1602   -1.4137 N   0  0  0  0  0
    4.1958   -7.6864   -0.9098 C   0  0  0  0  0
    4.4110   -8.7954   -0.4448 O   0  0  0  0  0
    1.7088   -7.7848   -1.5166 C   0  0  0  0  0
    1.5095   -9.1155   -1.1253 C   0  0  0  0  0
    0.2536   -9.7207   -1.2449 C   0  0  0  0  0
   -0.8236   -9.0025   -1.7544 C   0  0  0  0  0
   -0.6466   -7.6783   -2.1436 C   0  0  0  0  0
    0.6100   -7.0753   -2.0259 C   0  0  0  0  0
    0.6193    1.8262   -0.7211 H   0  0  0  0  0
    2.9613    1.3997   -0.0270 H   0  0  0  0  0
    4.4308   -0.0095   -1.3920 H   0  0  0  0  0
    1.1872   -0.6195   -4.1929 H   0  0  0  0  0
   -0.2523    0.8221   -2.8141 H   0  0  0  0  0
    3.1138   -2.1389   -4.1665 H   0  0  0  0  0
    2.7436   -1.2887   -6.3015 H   0  0  0  0  0
    3.5930   -0.1170   -8.2883 H   0  0  0  0  0
    5.6812    1.2146   -8.1604 H   0  0  0  0  0
    6.9010    1.3936   -6.0081 H   0  0  0  0  0
    6.0589    0.2717   -4.0009 H   0  0  0  0  0
    3.4208   -3.6499   -2.7071 H   0  0  0  0  0
    6.7100   -8.5823    0.0289 H   0  0  0  0  0
    9.0909   -8.3161    0.5487 H   0  0  0  0  0
   10.2370   -6.1555    0.1107 H   0  0  0  0  0
    2.3179   -9.7192   -0.7235 H   0  0  0  0  0
    0.1222  -10.7558   -0.9386 H   0  0  0  0  0
   -1.7984   -9.4744   -1.8466 H   0  0  0  0  0
   -1.4855   -7.1118   -2.5393 H   0  0  0  0  0
    0.7164   -6.0393   -2.3357 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 55  1  0  0  0
 36 37  2  0  0  0
 36 56  1  0  0  0
 37 38  1  0  0  0
 37 57  1  0  0  0
 38 39  2  0  0  0
 38 58  1  0  0  0
 39 59  1  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL212633

>  <PubChem CID>
11706243

>  <Formula>
C29H20N6O4

>  <Molecular Weight>
516.517000

>  <IUPAC Name>
N-(6-nitro-1-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-2,2-diphenylacetamide

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=NC4=C(C=CC=C4[N+](=O)[O-])N5C3=NN(C5=O)C6=CC=CC=C6

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=NC4=C(C=CC=C4[N+](=O)[O-])N5C3=NN(C5=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H20N6O4/c36-28(24(19-11-4-1-5-12-19)20-13-6-2-7-14-20)31-26-27-32-34(21-15-8-3-9-16-21)29(37)33(27)22-17-10-18-23(35(38)39)25(22)30-26/h1-18,24H,(H,30,31,36)

>  <InChI Key>
CWZZNUIDUXUNFR-UHFFFAOYSA-N

