
 CHEMBL482497

 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.5452    0.9722    0.3383 C   0  0  0  0  0
    0.8476    0.8303    0.3403 C   0  0  0  0  0
    1.4376   -0.4261    0.1792 C   0  0  0  0  0
    0.6111   -1.5388    0.0413 C   0  0  0  0  0
   -0.7834   -1.3933    0.0422 C   0  0  0  0  0
   -1.3930   -0.1359    0.1818 C   0  0  0  0  0
   -2.8629    0.0176    0.1550 C   0  0  0  0  0
   -3.7091   -0.8943    0.8039 C   0  0  0  0  0
   -5.1023   -0.7507    0.7633 C   0  0  0  0  0
   -5.6932    0.3129    0.0750 C   0  0  0  0  0
   -4.8675    1.2310   -0.5670 C   0  0  0  0  0
   -3.4731    1.0819   -0.5293 C   0  0  0  0  0
   -7.1025    0.3781    0.0722 N   0  0  0  0  0
   -7.8956    1.2969   -0.5808 C   0  0  0  0  0
   -7.5327    2.2418   -1.2714 O   0  0  0  0  0
   -9.3400    1.0123   -0.3855 C   0  0  0  0  0
  -10.2388    1.5984   -1.1869 C   0  0  0  0  0
  -11.6580    1.2956   -0.9955 C   0  0  0  0  0
  -12.1404    0.5407   -0.1730 O   0  0  0  0  0
  -12.4047    1.9718   -1.8796 O   0  0  0  0  0
    2.8462   -0.4833    0.1711 N   0  0  0  0  0
    3.6307   -1.5695   -0.1536 C   0  0  0  0  0
    3.2650   -2.6750   -0.5275 O   0  0  0  0  0
    5.0734   -1.2432   -0.0507 C   0  0  0  0  0
    5.9376   -1.8649   -0.8642 C   0  0  0  0  0
    7.3792   -1.6089   -0.8353 C   0  0  0  0  0
    8.1757   -2.0427   -1.6468 O   0  0  0  0  0
    7.7698   -0.8419    0.1940 O   0  0  0  0  0
   -0.9638    1.9690    0.4657 H   0  0  0  0  0
    1.4567    1.7233    0.4528 H   0  0  0  0  0
    1.0169   -2.5408   -0.0671 H   0  0  0  0  0
   -1.3898   -2.2882   -0.0899 H   0  0  0  0  0
   -3.2909   -1.7310    1.3601 H   0  0  0  0  0
   -5.7110   -1.4905    1.2776 H   0  0  0  0  0
   -5.2686    2.0780   -1.1145 H   0  0  0  0  0
   -2.8682    1.8106   -1.0656 H   0  0  0  0  0
   -7.5700   -0.3637    0.5783 H   0  0  0  0  0
   -9.6378    0.3336    0.4042 H   0  0  0  0  0
   -9.9654    2.2798   -1.9827 H   0  0  0  0  0
  -13.3248    1.7057   -1.6750 H   0  0  0  0  0
    3.3194    0.3940    0.3437 H   0  0  0  0  0
    5.3844   -0.5164    0.6888 H   0  0  0  0  0
    5.6104   -2.5830   -1.6098 H   0  0  0  0  0
    8.7440   -0.7935    0.0859 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482497

>  <PubChem CID>
1105689

>  <Formula>
C20H16N2O6

>  <Molecular Weight>
380.356000

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

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1C2=CC=C(C=C2)NC(=O)C=CC(=O)O)NC(=O)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C2=CC=C(C=C2)NC(=O)/C=C/C(=O)O)NC(=O)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H16N2O6/c23-17(9-11-19(25)26)21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)22-18(24)10-12-20(27)28/h1-12H,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/b11-9+,12-10+

>  <InChI Key>
FTLRWRKPUWMOMS-WGDLNXRISA-N

