
 CHEMBL482498

 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.3333    1.4833   -0.2843 C   0  0  0  0  0
   -0.0264    1.6841   -0.7187 C   0  0  0  0  0
    0.8987    0.6338   -0.6703 C   0  0  0  0  0
    0.4700   -0.6560   -0.3494 C   0  0  0  0  0
   -0.8635   -0.8735    0.0060 C   0  0  0  0  0
   -1.7387    0.2140    0.1189 C   0  0  0  0  0
   -1.2331   -2.1786    0.2653 O   0  0  0  0  0
   -2.5263   -2.5627   -0.0208 C   0  0  0  0  0
   -3.1249   -3.4653    0.8556 C   0  0  0  0  0
   -4.4609   -3.8389    0.6699 C   0  0  0  0  0
   -5.2127   -3.2970   -0.3811 C   0  0  0  0  0
   -4.5841   -2.4521   -1.2957 C   0  0  0  0  0
   -3.2380   -2.1135   -1.1357 C   0  0  0  0  0
   -6.5786   -3.6383   -0.4526 N   0  0  0  0  0
   -7.5419   -2.9995   -1.2068 C   0  0  0  0  0
   -7.4067   -2.0204   -1.9290 O   0  0  0  0  0
   -8.8790   -3.5960   -0.9915 C   0  0  0  0  0
   -9.9355   -2.7769   -0.9152 C   0  0  0  0  0
  -11.2615   -3.3482   -0.6890 C   0  0  0  0  0
  -11.5456   -4.5296   -0.6195 O   0  0  0  0  0
  -12.1714   -2.3780   -0.5314 O   0  0  0  0  0
    2.2406    0.7982   -0.9543 O   0  0  0  0  0
    2.8448    1.9742   -0.5587 C   0  0  0  0  0
    3.8202    2.5031   -1.4009 C   0  0  0  0  0
    4.4092    3.7387   -1.1012 C   0  0  0  0  0
    4.0221    4.4586    0.0380 C   0  0  0  0  0
    3.1004    3.8823    0.9126 C   0  0  0  0  0
    2.5365    2.6351    0.6317 C   0  0  0  0  0
    4.5785    5.7443    0.2248 N   0  0  0  0  0
    4.2125    6.6653    1.1865 C   0  0  0  0  0
    3.3725    6.5258    2.0660 O   0  0  0  0  0
    4.9398    7.9533    1.0426 C   0  0  0  0  0
    4.5034    9.0155    1.7347 C   0  0  0  0  0
    5.1310   10.3380    1.6733 C   0  0  0  0  0
    4.7680   11.3070    2.3101 O   0  0  0  0  0
    6.1667   10.4031    0.8212 O   0  0  0  0  0
   -2.0334    2.3137   -0.2575 H   0  0  0  0  0
    0.2719    2.6757   -1.0483 H   0  0  0  0  0
    1.1706   -1.4854   -0.3722 H   0  0  0  0  0
   -2.7547    0.0799    0.4813 H   0  0  0  0  0
   -2.5630   -3.8582    1.6987 H   0  0  0  0  0
   -4.9116   -4.5236    1.3832 H   0  0  0  0  0
   -5.1133   -2.0388   -2.1491 H   0  0  0  0  0
   -2.7723   -1.4616   -1.8703 H   0  0  0  0  0
   -6.8972   -4.3312    0.2123 H   0  0  0  0  0
   -8.9579   -4.6730   -0.9046 H   0  0  0  0  0
   -9.8520   -1.6993   -0.9960 H   0  0  0  0  0
  -13.0132   -2.8566   -0.3812 H   0  0  0  0  0
    4.1038    1.9702   -2.3046 H   0  0  0  0  0
    5.1489    4.1388   -1.7897 H   0  0  0  0  0
    2.7832    4.3780    1.8242 H   0  0  0  0  0
    1.8230    2.2157    1.3364 H   0  0  0  0  0
    5.2513    6.0350   -0.4719 H   0  0  0  0  0
    5.8011    8.0021    0.3894 H   0  0  0  0  0
    3.6397    8.9581    2.3907 H   0  0  0  0  0
    6.4593   11.3361    0.8970 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  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 30  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
 33 34  1  0  0  0
 33 55  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482498

>  <PubChem CID>
2260227

>  <Formula>
C26H20N2O8

>  <Molecular Weight>
488.452000

>  <IUPAC Name>
(E)-4-[4-[3-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenoxy]phenoxy]anilino]-4-oxobut-2-enoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=CC(=O)O)OC3=CC=C(C=C3)NC(=O)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)/C=C/C(=O)O)OC3=CC=C(C=C3)NC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H20N2O8/c29-23(12-14-25(31)32)27-17-4-8-19(9-5-17)35-21-2-1-3-22(16-21)36-20-10-6-18(7-11-20)28-24(30)13-15-26(33)34/h1-16H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12+,15-13+

>  <InChI Key>
HZFPOTBCYPWQSH-QUMQEAAQSA-N

