
 CHEMBL8966

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.2237   -1.0143   -1.4444 C   0  0  0  0  0
    5.4338   -0.5149   -0.0271 C   0  0  0  0  0
    5.7054    0.8922   -0.0321 O   0  0  0  0  0
    4.6123    1.7178   -0.0364 C   0  0  0  0  0
    3.4524    1.3142   -0.0339 O   0  0  0  0  0
    4.9786    3.1496   -0.0498 C   0  0  0  0  0
    6.2559    3.5984   -0.0203 N   0  0  0  0  0
    6.0818    4.9304   -0.0506 N   0  0  0  0  0
    7.0827    5.8990   -0.0161 C   0  0  0  0  0
    6.6264    7.2291   -0.0404 C   0  0  0  0  0
    7.5795    8.2460   -0.0072 C   0  0  0  0  0
    8.9446    7.9376    0.0505 C   0  0  0  0  0
    9.3646    6.6044    0.0756 C   0  0  0  0  0
    8.4370    5.5676    0.0426 C   0  0  0  0  0
   11.0450    6.2433    0.1483 Cl  0  0  0  0  0
    5.2536    7.5752   -0.0988 N   0  0  0  0  0
    4.3479    6.6312   -0.1436 C   0  0  0  0  0
    4.7658    5.2539   -0.1049 C   0  0  0  0  0
    4.0274    4.1677   -0.0912 N   0  0  0  0  0
    3.0321    6.9986   -0.2099 N   0  0  0  0  0
    5.0882   -2.0994   -1.4571 H   0  0  0  0  0
    6.0820   -0.7574   -2.0740 H   0  0  0  0  0
    4.3444   -0.5478   -1.8995 H   0  0  0  0  0
    6.3097   -1.0070    0.4085 H   0  0  0  0  0
    4.5789   -0.7542    0.6156 H   0  0  0  0  0
    7.2587    9.2848   -0.0278 H   0  0  0  0  0
    9.6745    8.7433    0.0750 H   0  0  0  0  0
    8.7629    4.5308    0.0620 H   0  0  0  0  0
    2.8493    7.9455    0.0977 H   0  0  0  0  0
    2.3652    6.3007    0.1038 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 19  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 18  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  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8966

>  <PubChem CID>
44405057

>  <Formula>
C12H10ClN5O2

>  <Molecular Weight>
291.695000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C12H10ClN5O2/c1-2-20-12(19)10-16-11-9(14)15-7-4-3-6(13)5-8(7)18(11)17-10/h3-5H,2H2,1H3,(H2,14,15)

>  <InChI Key>
BXMZKPVQYIIUDG-UHFFFAOYSA-N

