CDK     0521202330

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.3512    0.6300    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -4.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -3.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -5.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -4.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0 
  2  8  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 14  1  0  0  0  0 
  3 21  1  0  0  0  0 
  4  9  2  0  0  0  0 
  5 11  2  0  0  0  0 
  6 20  1  0  0  0  0 
  6 27  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 12  2  0  0  0  0 
  9 16  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 19  2  0  0  0  0 
 16 18  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 20  1  0  0  0  0 
 17 23  2  0  0  0  0 
 19 22  1  0  0  0  0 
 20 24  2  0  0  0  0 
 21 22  2  0  0  0  0 
 23 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 25 26  2  0  0  0  0 
M  END
> <ID>
CHEBI:149813

> <NAME>
4-Bromo-2-[3-(2-methoxyphenyl)acryloyl]phenyl 2-furoate

> <STAR>
2

> <FORMULA>
C21H15BrO5

> <MASS>
427.250

> <MONOISOTOPIC_MASS>
426.01029

> <CHARGE>
0

> <SMILES>
BrC=1C=C(C(OC(=O)C=2OC=CC2)=CC1)C(=O)/C=C/C=3C(OC)=CC=CC3

> <INCHI>
InChI=1S/C21H15BrO5/c1-25-18-6-3-2-5-14(18)8-10-17(23)16-13-15(22)9-11-19(16)27-21(24)20-7-4-12-26-20/h2-13H,1H3/b10-8+

> <INCHIKEY>
VWINSIBMLLVGIS-CSKARUKUSA-N

$$$$