
 CHEMBL485119

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.5012    0.0284   -0.1093 C   0  0  0  0  0
   -0.7494   -1.0878    0.2346 C   0  0  0  0  0
    0.6082   -0.9707    0.5600 C   0  0  0  0  0
    1.2008    0.3224    0.5973 C   0  0  0  0  0
    0.4580    1.4401    0.1485 C   0  0  0  0  0
   -0.8962    1.2757   -0.1735 C   0  0  0  0  0
    1.0596    2.7172    0.0112 N   0  0  0  0  0
    0.6314    3.6993   -0.8533 C   0  0  0  0  0
   -0.2412    3.5857   -1.7067 O   0  0  0  0  0
    1.3505    4.9795   -0.6830 C   0  0  0  0  0
    0.7268    6.0804   -1.1281 C   0  0  0  0  0
    1.3323    7.3932   -0.9535 C   0  0  0  0  0
    2.4296    7.6402   -0.4988 O   0  0  0  0  0
    0.4722    8.3466   -1.3440 O   0  0  0  0  0
    2.6202    0.4433    1.0463 C   0  0  0  0  0
    3.3947   -0.4864    1.2055 O   0  0  0  0  0
    3.0052    1.6977    1.3631 O   0  0  0  0  0
    1.3997   -2.1278    0.8042 N   0  0  0  0  0
    1.0806   -3.4282    0.4827 C   0  0  0  0  0
    0.0283   -3.8519    0.0167 O   0  0  0  0  0
    2.2271   -4.3415    0.6789 C   0  0  0  0  0
    2.3999   -5.3224   -0.2179 C   0  0  0  0  0
    3.4863   -6.2995   -0.1444 C   0  0  0  0  0
    3.6974   -7.1619   -0.9772 O   0  0  0  0  0
    4.2543   -6.1717    0.9476 O   0  0  0  0  0
   -2.5553   -0.0777   -0.3558 H   0  0  0  0  0
   -1.2618   -2.0454    0.2415 H   0  0  0  0  0
   -1.5168    2.1209   -0.4625 H   0  0  0  0  0
    1.9447    2.8424    0.4997 H   0  0  0  0  0
    2.3161    5.0043   -0.1947 H   0  0  0  0  0
   -0.2491    6.0407   -1.6056 H   0  0  0  0  0
    0.9414    9.1894   -1.1756 H   0  0  0  0  0
    3.9148    1.5748    1.7181 H   0  0  0  0  0
    2.3740   -1.9434    1.0510 H   0  0  0  0  0
    2.8774   -4.1855    1.5298 H   0  0  0  0  0
    1.7374   -5.4406   -1.0703 H   0  0  0  0  0
    4.9060   -6.8978    0.8528 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL485119

>  <PubChem CID>
5861754

>  <Formula>
C15H12N2O8

>  <Molecular Weight>
348.267000

>  <IUPAC Name>
2,6-bis[[(E)-3-carboxyprop-2-enoyl]amino]benzoic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C15H12N2O8/c18-10(4-6-12(20)21)16-8-2-1-3-9(14(8)15(24)25)17-11(19)5-7-13(22)23/h1-7H,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b6-4+,7-5+

>  <InChI Key>
AEFXZQBYWHGBOY-YDFGWWAZSA-N

