
 CHEMBL276545

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.9310   -0.1100    0.0714 C   0  0  0  0  0
    2.3848   -0.0767    0.0377 N   0  0  0  0  0
    3.0773    1.1755    0.0094 C   0  0  0  0  0
    2.3784    2.3941    0.0129 C   0  0  0  0  0
    3.0598    3.6124   -0.0147 C   0  0  0  0  0
    4.4481    3.6312   -0.0463 C   0  0  0  0  0
    5.1602    2.4321   -0.0503 C   0  0  0  0  0
    4.4881    1.2022   -0.0231 C   0  0  0  0  0
    5.1749   -0.0177   -0.0269 N   0  0  0  0  0
    4.5661   -1.2232   -0.0015 C   0  0  0  0  0
    5.3566   -2.2568   -0.0107 N   0  0  0  0  0
    6.6184   -1.7011   -0.0456 N   0  0  0  0  0
    6.5310   -0.2857   -0.0564 C   0  0  0  0  0
    7.4485    0.5201   -0.0857 O   0  0  0  0  0
    7.7558   -2.5368   -0.0664 C   0  0  0  0  0
    9.0569   -2.0182   -0.1026 C   0  0  0  0  0
   10.1694   -2.8692   -0.1235 C   0  0  0  0  0
    9.9905   -4.2491   -0.1082 C   0  0  0  0  0
    8.7085   -4.7864   -0.0722 C   0  0  0  0  0
    7.5995   -3.9335   -0.0514 C   0  0  0  0  0
   11.3578   -5.2917   -0.1341 Cl  0  0  0  0  0
    3.0650   -1.2959    0.0344 C   0  0  0  0  0
    2.5316   -2.3990    0.0581 O   0  0  0  0  0
    0.5760    0.3977    0.9738 H   0  0  0  0  0
    0.5461   -1.1335    0.0908 H   0  0  0  0  0
    0.5349    0.3790   -0.8240 H   0  0  0  0  0
    1.2932    2.4321    0.0371 H   0  0  0  0  0
    2.5037    4.5473   -0.0116 H   0  0  0  0  0
    4.9818    4.5789   -0.0678 H   0  0  0  0  0
    6.2451    2.4908   -0.0755 H   0  0  0  0  0
    9.2422   -0.9480   -0.1157 H   0  0  0  0  0
   11.1692   -2.4436   -0.1516 H   0  0  0  0  0
    8.5590   -5.8626   -0.0601 H   0  0  0  0  0
    6.6058   -4.3765   -0.0234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 22  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL276545

>  <PubChem CID>
10830023

>  <Formula>
C16H11ClN4O2

>  <Molecular Weight>
326.740000

>  <IUPAC Name>
2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2N3C(=NN(C3=O)C4=CC=C(C=C4)Cl)C1=O

>  <Isomeric SMILES>
CN1C2=CC=CC=C2N3C(=NN(C3=O)C4=CC=C(C=C4)Cl)C1=O

>  <InChI Std. ID>
InChI=1S/C16H11ClN4O2/c1-19-12-4-2-3-5-13(12)20-14(15(19)22)18-21(16(20)23)11-8-6-10(17)7-9-11/h2-9H,1H3

>  <InChI Key>
CLKHKOVNJLVWFV-UHFFFAOYSA-N

