
 CHEMBL83855

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7984   -0.0136   -1.4000 C   0  0  0  0  0
    2.8550    0.5295    0.0153 C   0  0  0  0  0
    3.2943    1.8938    0.0080 O   0  0  0  0  0
    4.6492    2.0885    0.0010 C   0  0  0  0  0
    5.4705    1.1757   -0.0107 O   0  0  0  0  0
    5.0068    3.5221    0.0075 C   0  0  0  0  0
    6.2835    3.9646    0.0008 N   0  0  0  0  0
    6.1213    5.2977    0.0128 N   0  0  0  0  0
    7.1588    6.2371    0.0126 C   0  0  0  0  0
    6.7746    7.5863    0.0257 C   0  0  0  0  0
    7.7518    8.5782    0.0255 C   0  0  0  0  0
    9.1023    8.2112    0.0130 C   0  0  0  0  0
    9.4698    6.8609    0.0009 C   0  0  0  0  0
    8.5016    5.8594    0.0003 C   0  0  0  0  0
   11.1368    6.4363   -0.0131 Cl  0  0  0  0  0
    5.4132    7.9367    0.0395 N   0  0  0  0  0
    4.3785    7.0143    0.0412 C   0  0  0  0  0
    3.2147    7.4058    0.0551 O   0  0  0  0  0
    4.8017    5.6375    0.0261 C   0  0  0  0  0
    4.0662    4.5458    0.0230 N   0  0  0  0  0
    2.4198   -1.0398   -1.4067 H   0  0  0  0  0
    3.7888   -0.0039   -1.8665 H   0  0  0  0  0
    2.1472    0.6073   -2.0240 H   0  0  0  0  0
    3.4908   -0.0895    0.6591 H   0  0  0  0  0
    1.8512    0.5191    0.4523 H   0  0  0  0  0
    7.4861    9.6319    0.0350 H   0  0  0  0  0
    9.8685    8.9845    0.0130 H   0  0  0  0  0
    8.7920    4.8111   -0.0092 H   0  0  0  0  0
    5.1277    8.9086    0.0499 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 20  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL83855

>  <PubChem CID>
44461607

>  <Formula>
C12H9ClN4O3

>  <Molecular Weight>
292.679000

>  <IUPAC Name>
ethyl 8-chloro-4-oxo-5H-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=NN2C3=C(C=CC(=C3)Cl)NC(=O)C2=N1

>  <Isomeric SMILES>
CCOC(=O)C1=NN2C3=C(C=CC(=C3)Cl)NC(=O)C2=N1

>  <InChI Std. ID>
InChI=1S/C12H9ClN4O3/c1-2-20-12(19)9-15-10-11(18)14-7-4-3-6(13)5-8(7)17(10)16-9/h3-5H,2H2,1H3,(H,14,18)

>  <InChI Key>
BYSUTBXNUZIDGV-UHFFFAOYSA-N

