25 29  0  0  0  0  0  0  0  0999 V2000
   17.5700  -25.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5700  -27.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7824  -27.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949  -27.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949  -25.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7824  -24.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2073  -27.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4197  -27.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4197  -25.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2073  -24.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6322  -27.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8446  -27.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8446  -25.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6322  -24.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8850  -24.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3156  -23.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9233  -23.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7824  -23.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532  -22.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9780  -22.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1652  -23.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4297  -24.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0424  -23.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3286  -22.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0021  -22.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5 10  1  0     0  0
  8 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  9 14  1  0     0  0
 13 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 17  1  0     0  0
  6 18  1  0     0  0
 18 19  2  0     0  0
 18 20  1  0     0  0
 20 21  1  0     0  0
 15 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 16 25  2  0     0  0
M  END
> <ID>
CHEBI:81165

> <NAME>
Gambirtannine

> <STAR>
2

> <FORMULA>
C21H18N2O2

> <MASS>
330.37980

> <MONOISOTOPIC_MASS>
330.13683

> <CHARGE>
0

> <SMILES>
COC(=O)c1cccc2CN3CCc4c([nH]c5ccccc45)C3=Cc12

> <INCHI>
InChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11,22H,9-10,12H2,1H3

> <INCHIKEY>
XXMFILHAOYZMSG-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C17533

$$$$