
 CHEMBL273657

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.0609   -0.1416   -0.0749 C   0  0  0  0  0
    2.4363   -0.0123    0.2586 O   0  0  0  0  0
    3.0219    1.2072    0.0410 C   0  0  0  0  0
    2.4077    2.4699    0.0596 C   0  0  0  0  0
    3.1941    3.6155   -0.1447 C   0  0  0  0  0
    4.5764    3.5143   -0.3735 C   0  0  0  0  0
    5.1720    2.2540   -0.4145 C   0  0  0  0  0
    4.3994    1.1141   -0.1915 C   0  0  0  0  0
    5.3651    4.7659   -0.5722 C   0  0  0  0  0
    4.7771    5.7955   -1.1223 N   0  0  0  0  0
    5.5098    6.9254   -1.3021 N   0  0  0  0  0
    6.8042    7.0709   -0.9713 C   0  0  0  0  0
    7.5874    8.1090   -1.1240 N   0  0  0  0  0
    8.7952    7.7167   -0.6026 C   0  0  0  0  0
    9.9961    8.4353   -0.5011 C   0  0  0  0  0
   11.1093    7.8137    0.0779 C   0  0  0  0  0
   11.0307    6.5020    0.5477 C   0  0  0  0  0
    9.8428    5.7690    0.4564 C   0  0  0  0  0
    8.7393    6.4082   -0.1255 C   0  0  0  0  0
    7.4384    6.0126   -0.3785 N   0  0  0  0  0
    6.8179    4.8075   -0.1064 C   0  0  0  0  0
    7.4031    3.9066    0.4678 O   0  0  0  0  0
    1.0729    2.5430    0.3597 O   0  0  0  0  0
    0.3604    3.6518   -0.1787 C   0  0  0  0  0
    0.8509   -1.2094   -0.1934 H   0  0  0  0  0
    0.8193    0.3455   -1.0257 H   0  0  0  0  0
    0.4290    0.2236    0.7398 H   0  0  0  0  0
    2.7490    4.6054   -0.0919 H   0  0  0  0  0
    6.2320    2.1237   -0.6144 H   0  0  0  0  0
    4.8744    0.1351   -0.2038 H   0  0  0  0  0
    5.0480    7.7199   -1.7483 H   0  0  0  0  0
   10.0531    9.4548   -0.8667 H   0  0  0  0  0
   12.0452    8.3614    0.1625 H   0  0  0  0  0
   11.9087    6.0386    0.9946 H   0  0  0  0  0
    9.7876    4.7488    0.8253 H   0  0  0  0  0
   -0.7080    3.4273   -0.1030 H   0  0  0  0  0
    0.5941    3.8065   -1.2377 H   0  0  0  0  0
    0.5516    4.5572    0.4051 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL273657

>  <PubChem CID>
10687275

>  <Formula>
C17H14N4O3

>  <Molecular Weight>
322.324000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=NNC3=NC4=CC=CC=C4N3C2=O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=NNC3=NC4=CC=CC=C4N3C2=O)OC

>  <InChI Std. ID>
InChI=1S/C17H14N4O3/c1-23-13-8-7-10(9-14(13)24-2)15-16(22)21-12-6-4-3-5-11(12)18-17(21)20-19-15/h3-9H,1-2H3,(H,18,20)

>  <InChI Key>
BXDGXZXUIPMSPG-UHFFFAOYSA-N

