
 CHEMBL112756

 40 44  0  0  0  0  0  0  0  0999 V2000
   -1.1868   -2.1617   -0.3912 C   0  0  0  0  0
   -0.7934   -0.9759   -1.0071 C   0  0  0  0  0
    0.5609   -0.6410   -1.0774 C   0  0  0  0  0
    1.5342   -1.4964   -0.5394 C   0  0  0  0  0
    1.1274   -2.6771    0.0942 C   0  0  0  0  0
   -0.2287   -3.0101    0.1611 C   0  0  0  0  0
    2.9681   -1.0896   -0.6223 C   0  0  0  0  0
    3.2532    0.1813   -0.6504 N   0  0  0  0  0
    4.5822    0.6205   -0.6917 N   0  0  0  0  0
    5.5520   -0.2340   -0.6355 C   0  0  0  0  0
    6.9427   -0.0084   -0.6270 N   0  0  0  0  0
    7.5489   -1.2949   -0.5736 C   0  0  0  0  0
    8.8753   -1.6696   -0.4694 C   0  0  0  0  0
    9.1772   -3.0364   -0.4252 C   0  0  0  0  0
    8.1590   -4.0052   -0.4685 C   0  0  0  0  0
    6.8171   -3.6274   -0.5400 C   0  0  0  0  0
    6.5391   -2.2745   -0.5802 C   0  0  0  0  0
    5.3114   -1.6020   -0.6033 N   0  0  0  0  0
    4.0623   -2.1427   -0.6793 C   0  0  0  0  0
    3.7911   -3.3266   -0.8226 O   0  0  0  0  0
    7.5543    1.2655   -0.7387 C   0  0  0  0  0
    8.7312    1.4508   -1.4848 C   0  0  0  0  0
    9.3458    2.7035   -1.5826 C   0  0  0  0  0
    8.7884    3.8044   -0.9412 C   0  0  0  0  0
    7.6146    3.6527   -0.2110 C   0  0  0  0  0
    7.0047    2.3973   -0.1143 C   0  0  0  0  0
   -2.2405   -2.4233   -0.3367 H   0  0  0  0  0
   -1.5394   -0.3085   -1.4308 H   0  0  0  0  0
    0.8508    0.2918   -1.5577 H   0  0  0  0  0
    1.8444   -3.3524    0.5538 H   0  0  0  0  0
   -0.5361   -3.9319    0.6490 H   0  0  0  0  0
    9.6752   -0.9416   -0.4002 H   0  0  0  0  0
   10.2149   -3.3552   -0.3473 H   0  0  0  0  0
    8.4201   -5.0613   -0.4313 H   0  0  0  0  0
    6.0340   -4.3778   -0.5529 H   0  0  0  0  0
    9.1695    0.6250   -2.0382 H   0  0  0  0  0
   10.2528    2.8187   -2.1708 H   0  0  0  0  0
    9.2612    4.7802   -1.0185 H   0  0  0  0  0
    7.1661    4.5098    0.2856 H   0  0  0  0  0
    6.0932    2.3153    0.4747 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112756

>  <PubChem CID>
10449783

>  <Formula>
C21H14N4O

>  <Molecular Weight>
338.370000

>  <IUPAC Name>
3,10-diphenyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NN=C3N(C4=CC=CC=C4N3C2=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NN=C3N(C4=CC=CC=C4N3C2=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H14N4O/c26-20-19(15-9-3-1-4-10-15)22-23-21-24(16-11-5-2-6-12-16)17-13-7-8-14-18(17)25(20)21/h1-14H

>  <InChI Key>
BFVHCJSDSWWYEY-UHFFFAOYSA-N

