34 40  0  0  1  0  0  0  0  0999 V2000
   31.9948  -29.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2149  -30.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3255  -29.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0121  -28.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1219  -27.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2790  -28.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3853  -28.8363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.5072  -27.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.6580  -30.0038    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   37.9878  -25.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6285  -31.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9246  -30.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4540  -29.7507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.0622  -32.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4290  -26.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1341  -26.5922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.6882  -28.6855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   38.1959  -27.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   39.4547  -27.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4986  -27.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5722  -30.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5503  -29.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3675  -25.5494    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   30.8203  -27.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6367  -28.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9613  -30.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8129  -29.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3507  -29.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   39.1260  -30.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   38.8372  -28.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.7027  -27.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.0327  -25.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6805  -27.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8288  -26.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
 17 18  1  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  9  7  1  0     0  0
 19 20  2  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
 20 22  1  0     0  0
 21 22  1  0     0  0
 13 21  1  0     0  0
  4  1  1  0     0  0
 16 23  1  0     0  0
 10 19  1  0     0  0
 23 10  1  0     0  0
  9 11  1  0     0  0
  4 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
  1 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 13 17  1  0     0  0
  7 28  1  1     0  0
 13 29  1  6     0  0
 11 14  2  0     0  0
 18 30  1  6     0  0
  1  2  2  0     0  0
 17 31  1  6     0  0
  2  3  1  0     0  0
 23 32  1  0     0  0
  7 17  1  0     0  0
 32 33  1  0     0  0
  8 33  1  1     0  0
 18 15  1  0     0  0
 16 34  1  6     0  0
M  END
> <ID>
CHEBI:3193

> <NAME>
brucine

> <STAR>
2

> <SYNONYM>
Brucine

> <FORMULA>
C23H26N2O4

> <MASS>
394.464

> <CHARGE>
0

> <SMILES>
COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C3CN6CC[C@]4([C@@H]6C[C@H]53)c2cc1OC

> <INCHI>
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1

> <INCHIKEY>
RRKTZKIUPZVBMF-IBTVXLQLSA-N

> <CAS_REGISTRY_NUMBER>
357-57-3

> <KEGG_COMPOUND_ACCESSION>
C09084

> <KNAPSACK_ACCESSION>
C00001695

> <LINCS_ACCESSION>
LSM-5758

$$$$