19 19  0  0  0  0  0  0  0  0999 V2000
   28.7700  -20.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9600  -21.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1500  -20.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3400  -21.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5300  -20.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7200  -21.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5519  -21.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3705  -20.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1651  -21.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9939  -20.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6102  -22.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0053  -19.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7986  -18.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5805  -19.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5691  -20.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7758  -21.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3675  -18.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8101  -17.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0358  -16.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  7 11  2  0     0  0
 10 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 10 16  1  0     0  0
 14 17  1  0     0  0
 13 18  1  0     0  0
 18 19  1  0     0  0
M  END
> <ID>
CHEBI:9299

> <NAME>
Subaphyllin

> <STAR>
2

> <SYNONYM>
Subaphyllin; Subaphyllin; Feruloylputrescine

> <FORMULA>
C14H20N2O3

> <MASS>
264.321

> <MONOISOTOPIC_MASS>
264.14739

> <CHARGE>
0

> <SMILES>
COc1cc(\C=C\C(=O)NCCCCN)ccc1O

> <INCHI>
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+

> <INCHIKEY>
SFUVCMKSYKHYLD-FNORWQNLSA-N

> <CAS_REGISTRY_NUMBER>
501-13-3

> <KEGG_COMPOUND_ACCESSION>
C10497

> <KNAPSACK_ACCESSION>
C00002780

$$$$