ISISHOST10050423322D 1   1.00000     0.00000 15248

 26 28  0     0  0            999 V2000
   26.8265  -19.0193    0.0000 C   0  0  0  0  0  0           0  0  0
   26.8146  -18.1900    0.0000 C   0  0  0  0  0  0           0  0  0
   27.5459  -19.4182    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1074  -19.4492    0.0000 O   0  0  0  0  0  0           0  0  0
   26.0799  -17.7837    0.0000 C   0  0  0  0  0  0           0  0  0
   27.5220  -17.7595    0.0000 C   0  0  0  0  0  0           0  0  0
   28.2541  -18.9987    0.0000 C   0  0  0  0  0  0           0  0  0
   27.5611  -20.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.3769  -19.0471    0.0000 C   0  0  0  0  0  0           0  0  0
   25.3579  -18.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   26.0680  -16.9612    0.0000 O   0  0  0  0  0  0           0  0  0
   28.2421  -18.1694    0.0000 C   0  0  0  0  0  0           0  0  0
   28.9665  -19.3942    0.0000 O   0  0  0  0  0  0           0  0  0
   24.6763  -19.4665    0.0000 O   0  0  0  0  0  0           0  0  0
   24.3936  -17.8647    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7208  -18.3978    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9681  -17.5908    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2752  -17.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6057  -17.6175    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8808  -18.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7604  -17.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9168  -16.4946    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8039  -17.3734    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2589  -16.2714    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6128  -16.5574    0.0000 O   0  0  0  0  0  0           0  0  0
   20.2917  -17.9000    0.0000 O   0  0  0  0  0  0           0  0  0
  6 12  2  0     0  0
  7 13  1  0     0  0
  9 14  2  0     0  0
 10 15  1  0     0  0
  7 12  1  0     0  0
  9 10  1  0     0  0
 17 18  2  0     0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
 16 17  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
  2  6  1  0     0  0
 17 21  1  0     0  0
 21 15  1  0     0  0
  3  7  2  0     0  0
 21 22  2  0     0  0
  3  8  1  0     0  0
 19 23  1  0     0  0
  4  9  1  0     0  0
 18 24  1  0     0  0
  5 10  2  0     0  0
 23 25  2  0     0  0
 23 26  1  0     0  0
  5 11  1  0     0  0
M  END
> <ID>
CHEBI:31435

> <NAME>
Coumeroic acid

> <STAR>
2

> <SYNONYM>
Coumeroic acid

> <FORMULA>
C17H14N2O7

> <MASS>
358.303

> <MONOISOTOPIC_MASS>
358.08010

> <CHARGE>
0

> <SMILES>
Cc1c(c[nH]c1C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O)C(O)=O

> <INCHI>
InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)

> <INCHIKEY>
DBCRBUVJYHSJEQ-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C12478

$$$$