
 CHEMBL7327

 31 34  0  0  0  0  0  0  0  0999 V2000
   -3.4066   -0.4236    0.0393 C   0  0  0  0  0
   -3.1240    0.9412   -0.0304 C   0  0  0  0  0
   -1.8057    1.4094   -0.0619 C   0  0  0  0  0
   -0.7848    0.4500   -0.0209 C   0  0  0  0  0
   -1.0445   -0.9178    0.0483 C   0  0  0  0  0
   -2.3733   -1.3670    0.0793 C   0  0  0  0  0
    0.1181   -1.6458    0.0747 N   0  0  0  0  0
    1.0724   -0.7520    0.0225 C   0  0  0  0  0
    0.5969    0.5305   -0.0308 N   0  0  0  0  0
    1.4157    1.6452   -0.0936 C   0  0  0  0  0
    0.9538    2.7677   -0.1950 O   0  0  0  0  0
    2.9008    1.2960   -0.0490 C   0  0  0  0  0
    3.3267    0.0610   -0.0169 N   0  0  0  0  0
    2.4032   -0.9326    0.0065 N   0  0  0  0  0
    3.9125    2.3940   -0.0609 C   0  0  0  0  0
    3.6614    3.6488    0.5061 C   0  0  0  0  0
    4.6486    4.6383    0.4846 C   0  0  0  0  0
    5.8848    4.3728   -0.0924 C   0  0  0  0  0
    6.1579    3.1287   -0.6484 C   0  0  0  0  0
    5.1720    2.1382   -0.6282 C   0  0  0  0  0
    6.8141    5.3691   -0.0869 O   0  0  0  0  0
   -4.4404   -0.7607    0.0623 H   0  0  0  0  0
   -3.9439    1.6568   -0.0613 H   0  0  0  0  0
   -1.5932    2.4733   -0.1169 H   0  0  0  0  0
   -2.5874   -2.4290    0.1326 H   0  0  0  0  0
    2.7475   -1.8929    0.0550 H   0  0  0  0  0
    2.7139    3.8830    0.9835 H   0  0  0  0  0
    4.4530    5.6140    0.9221 H   0  0  0  0  0
    7.1225    2.9093   -1.0956 H   0  0  0  0  0
    5.3941    1.1647   -1.0619 H   0  0  0  0  0
    7.6228    5.0465   -0.5177 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 29  1  0  0  0
 20 30  1  0  0  0
 21 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL7327

>  <PubChem CID>
135439478

>  <Formula>
C15H10N4O2

>  <Molecular Weight>
278.271000

>  <IUPAC Name>
3-(4-hydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)N=C3N2C(=O)C(=NN3)C4=CC=C(C=C4)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)N=C3N2C(=O)C(=NN3)C4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C15H10N4O2/c20-10-7-5-9(6-8-10)13-14(21)19-12-4-2-1-3-11(12)16-15(19)18-17-13/h1-8,20H,(H,16,18)

>  <InChI Key>
CQXMRLNWXNWPSV-UHFFFAOYSA-N

