
 CHEMBL420678

 53 57  0  0  0  0  0  0  0  0999 V2000
    4.2915    1.4162   -5.6516 C   0  0  0  0  0
    5.2787    1.3967   -4.5152 C   0  0  0  0  0
    5.2571    0.3058   -3.6248 C   0  0  0  0  0
    6.1605    0.2651   -2.5535 C   0  0  0  0  0
    7.0644    1.3083   -2.3819 C   0  0  0  0  0
    7.1064    2.4166   -3.2367 C   0  0  0  0  0
    6.1919    2.4544   -4.3107 C   0  0  0  0  0
    6.2312    3.6340   -5.2483 C   0  0  0  0  0
    7.7841    0.9415   -1.2695 N   0  0  0  0  0
    7.3006   -0.2610   -0.8300 C   0  0  0  0  0
    6.3176   -0.6954   -1.5835 N   0  0  0  0  0
    8.9085    1.6505   -0.6738 C   0  0  0  0  0
    8.4601    2.6930    0.3143 C   0  0  0  0  0
    9.0296    3.8978    0.5425 C   0  0  0  0  0
    8.2840    4.8334    1.4044 C   0  0  0  0  0
    8.1552    4.6483    2.7840 C   0  0  0  0  0
    7.4512    5.5837    3.5461 C   0  0  0  0  0
    6.8672    6.6952    2.9321 C   0  0  0  0  0
    6.9903    6.8822    1.5544 C   0  0  0  0  0
    7.7188    5.9641    0.8042 C   0  0  0  0  0
    7.8127    6.1300   -0.5545 O   0  0  0  0  0
    9.1255    6.5608   -0.9380 C   0  0  0  0  0
   10.2781    5.5631   -0.8777 C   0  0  0  0  0
   10.2486    4.3478   -0.1645 C   0  0  0  0  0
   11.4262    3.5884   -0.0374 C   0  0  0  0  0
   12.6136    3.9890   -0.6580 C   0  0  0  0  0
   12.6329    5.1628   -1.4117 C   0  0  0  0  0
   11.4794    5.9446   -1.5107 C   0  0  0  0  0
   13.8212    3.1512   -0.4658 C   0  0  0  0  0
   13.9019    2.1771    0.2610 O   0  0  0  0  0
   14.8650    3.5652   -1.2058 O   0  0  0  0  0
    4.7985    1.6123   -6.6017 H   0  0  0  0  0
    3.5313    2.1842   -5.4772 H   0  0  0  0  0
    3.7796    0.4530   -5.7543 H   0  0  0  0  0
    4.5568   -0.5133   -3.7490 H   0  0  0  0  0
    7.8141    3.2234   -3.0722 H   0  0  0  0  0
    5.2328    4.0677   -5.3640 H   0  0  0  0  0
    6.6099    3.3232   -6.2273 H   0  0  0  0  0
    6.8858    4.4264   -4.8701 H   0  0  0  0  0
    7.7003   -0.7730    0.0359 H   0  0  0  0  0
    9.4890    2.0683   -1.5024 H   0  0  0  0  0
    9.5280    0.9020   -0.1667 H   0  0  0  0  0
    7.5349    2.4517    0.8402 H   0  0  0  0  0
    8.6052    3.7866    3.2700 H   0  0  0  0  0
    7.3534    5.4437    4.6202 H   0  0  0  0  0
    6.3114    7.4138    3.5294 H   0  0  0  0  0
    6.5260    7.7373    1.0732 H   0  0  0  0  0
    9.3978    7.4575   -0.3639 H   0  0  0  0  0
    9.0234    6.8780   -1.9834 H   0  0  0  0  0
   11.4277    2.6868    0.5738 H   0  0  0  0  0
   13.5453    5.4954   -1.9014 H   0  0  0  0  0
   11.5282    6.8779   -2.0707 H   0  0  0  0  0
   15.5745    2.9237   -0.9914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420678

>  <PubChem CID>
10409291

>  <Formula>
C26H22N2O3

>  <Molecular Weight>
410.473000

>  <IUPAC Name>
(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-9-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1C)N(C=N2)CC=C3C4=CC=CC=C4OCC5=C3C=C(C=C5)C(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=C1C)N(C=N2)C/C=C\3/C4=CC=CC=C4OCC5=C3C=C(C=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-20-21-5-3-4-6-25(21)31-14-19-8-7-18(26(29)30)13-22(19)20/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b20-9-

>  <InChI Key>
AHZSPDQUXJKOBT-UKWGHVSLSA-N

