
 CHEMBL114213

 55 59  0  0  0  0  0  0  0  0999 V2000
   10.8820    8.5213   -2.3106 C   0  0  0  0  0
   10.5038    7.2862   -1.7131 O   0  0  0  0  0
    9.1546    7.0202   -1.7003 C   0  0  0  0  0
    8.6884    6.1852   -0.6677 C   0  0  0  0  0
    7.3249    5.8757   -0.5411 C   0  0  0  0  0
    6.4630    6.3879   -1.5182 C   0  0  0  0  0
    6.9098    7.1679   -2.5814 C   0  0  0  0  0
    8.2708    7.4942   -2.6802 C   0  0  0  0  0
    5.8715    7.5171   -3.4102 N   0  0  0  0  0
    4.8027    6.9837   -2.8651 C   0  0  0  0  0
    5.1033    6.3213   -1.7064 N   0  0  0  0  0
    4.1265    5.6969   -0.8301 C   0  0  0  0  0
    3.7026    6.6432    0.2624 C   0  0  0  0  0
    2.5962    7.4203    0.3096 C   0  0  0  0  0
    1.6551    7.4373   -0.8281 C   0  0  0  0  0
    0.8129    6.3573   -1.1147 C   0  0  0  0  0
   -0.0688    6.4287   -2.1928 C   0  0  0  0  0
   -0.1218    7.5809   -2.9765 C   0  0  0  0  0
    0.6991    8.6701   -2.6801 C   0  0  0  0  0
    1.5903    8.6063   -1.6023 C   0  0  0  0  0
    2.4569    9.7787   -1.2195 C   0  0  0  0  0
    1.9845   10.4060   -0.0262 O   0  0  0  0  0
    2.1765    9.7769    1.1790 C   0  0  0  0  0
    2.4775    8.4177    1.4103 C   0  0  0  0  0
    2.5868    7.9678    2.7427 C   0  0  0  0  0
    2.4150    8.8457    3.8213 C   0  0  0  0  0
    2.1148   10.1861    3.5791 C   0  0  0  0  0
    1.9944   10.6430    2.2671 C   0  0  0  0  0
    2.5204    8.3936    5.2292 C   0  0  0  0  0
    2.2578    9.0565    6.2137 O   0  0  0  0  0
    2.9768    7.1326    5.3378 O   0  0  0  0  0
    9.6153    5.7574    0.2557 O   0  0  0  0  0
    9.4530    4.4045    0.6681 C   0  0  0  0  0
   11.9136    8.7333   -2.0138 H   0  0  0  0  0
   10.2578    9.3502   -1.9586 H   0  0  0  0  0
   10.8581    8.4472   -3.4020 H   0  0  0  0  0
    6.9476    5.2882    0.2856 H   0  0  0  0  0
    8.5944    8.0970   -3.5181 H   0  0  0  0  0
    3.7948    7.0590   -3.2536 H   0  0  0  0  0
    4.5851    4.8029   -0.3928 H   0  0  0  0  0
    3.3009    5.3458   -1.4546 H   0  0  0  0  0
    4.4364    6.7243    1.0648 H   0  0  0  0  0
    0.8298    5.4644   -0.4949 H   0  0  0  0  0
   -0.7254    5.5912   -2.4150 H   0  0  0  0  0
   -0.8174    7.6385   -3.8103 H   0  0  0  0  0
    0.6284    9.5715   -3.2850 H   0  0  0  0  0
    2.4164   10.5373   -2.0101 H   0  0  0  0  0
    3.5166    9.5056   -1.1318 H   0  0  0  0  0
    2.7818    6.9158    2.9409 H   0  0  0  0  0
    1.9667   10.8788    4.4052 H   0  0  0  0  0
    1.7513   11.6882    2.0856 H   0  0  0  0  0
    3.0153    6.9845    6.3064 H   0  0  0  0  0
    8.6799    4.3267    1.4387 H   0  0  0  0  0
   10.3977    4.0740    1.1105 H   0  0  0  0  0
    9.2290    3.7426   -0.1762 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 32  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  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 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  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 49  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 52  1  0  0  0
 32 33  1  0  0  0
 33 53  1  0  0  0
 33 54  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL114213

>  <PubChem CID>
11744062

>  <Formula>
C26H22N2O5

>  <Molecular Weight>
442.471000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)N=CN2CC=C3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)N=CN2C/C=C/3\C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C26H22N2O5/c1-31-24-12-21-22(13-25(24)32-2)28(15-27-21)10-9-19-18-6-4-3-5-17(18)14-33-23-8-7-16(26(29)30)11-20(19)23/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/b19-9+

>  <InChI Key>
AQHXDXCTRAORGC-DJKKODMXSA-N

