
 CHEMBL519319

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.3183    2.3237   -0.5904 C   0  0  0  0  0
    5.0464    1.8824    0.5849 S   0  0  0  0  0
    5.3101    0.5449    1.0729 O   0  0  0  0  0
    4.9255    2.9499    1.5594 O   0  0  0  0  0
    3.6606    1.8694   -0.3465 N   0  0  0  0  0
    2.6476    2.8406   -0.1847 C   0  0  0  0  0
    1.4072    2.4763   -0.0648 N   0  0  0  0  0
    0.4073    3.4625    0.0588 C   0  0  0  0  0
   -0.9231    3.0399    0.1336 C   0  0  0  0  0
   -1.9559    3.9691    0.2428 C   0  0  0  0  0
   -1.6658    5.3309    0.2839 C   0  0  0  0  0
   -0.3420    5.7700    0.2124 C   0  0  0  0  0
    0.6959    4.8415    0.0952 C   0  0  0  0  0
    2.0396    5.2043   -0.0259 N   0  0  0  0  0
    3.0306    4.2976   -0.2014 C   0  0  0  0  0
    4.2147    4.7895   -0.3969 N   0  0  0  0  0
    4.0206    6.1576   -0.2792 N   0  0  0  0  0
    2.6462    6.4422   -0.0568 C   0  0  0  0  0
    2.1100    7.5316    0.0823 O   0  0  0  0  0
    5.1251    7.0379   -0.3014 C   0  0  0  0  0
    4.9708    8.4226   -0.1569 C   0  0  0  0  0
    6.0828    9.2732   -0.1547 C   0  0  0  0  0
    7.3649    8.7521   -0.2976 C   0  0  0  0  0
    7.5385    7.3803   -0.4448 C   0  0  0  0  0
    6.4264    6.5319   -0.4472 C   0  0  0  0  0
    3.3673    0.5210   -1.2871 S   0  0  0  0  0
    2.4090    0.8833   -2.3145 O   0  0  0  0  0
    4.6280   -0.0592   -1.7011 O   0  0  0  0  0
    2.5661   -0.5995   -0.1488 C   0  0  0  0  0
    5.9866    3.1603   -1.2043 H   0  0  0  0  0
    6.5512    1.4662   -1.2228 H   0  0  0  0  0
    7.2095    2.6122   -0.0308 H   0  0  0  0  0
   -1.1526    1.9776    0.0956 H   0  0  0  0  0
   -2.9883    3.6296    0.2903 H   0  0  0  0  0
   -2.4730    6.0561    0.3643 H   0  0  0  0  0
   -0.1514    6.8397    0.2382 H   0  0  0  0  0
    3.9921    8.8766   -0.0370 H   0  0  0  0  0
    5.9412   10.3448   -0.0360 H   0  0  0  0  0
    8.2272    9.4142   -0.2905 H   0  0  0  0  0
    8.5373    6.9654   -0.5506 H   0  0  0  0  0
    6.5954    5.4649   -0.5506 H   0  0  0  0  0
    3.2269   -0.8192    0.6884 H   0  0  0  0  0
    2.3503   -1.5231   -0.6908 H   0  0  0  0  0
    1.6311   -0.1595    0.2006 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 42  1  0  0  0
 29 43  1  0  0  0
 29 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL519319

>  <PubChem CID>
44586227

>  <Formula>
C17H15N5O5S2

>  <Molecular Weight>
433.457000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N(C1=NC2=CC=CC=C2N3C1=NN(C3=O)C4=CC=CC=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CS(=O)(=O)N(C1=NC2=CC=CC=C2N3C1=NN(C3=O)C4=CC=CC=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C17H15N5O5S2/c1-28(24,25)22(29(2,26)27)15-16-19-21(12-8-4-3-5-9-12)17(23)20(16)14-11-7-6-10-13(14)18-15/h3-11H,1-2H3

>  <InChI Key>
BPGHJNHOHZMYDJ-UHFFFAOYSA-N

