ISISHOST03240423242D 1   1.00000     0.00000  8907

 22 25  0     1  0            999 V2000
    9.1142   -9.4492    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8010   -9.8367    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1177   -8.6556    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4275   -9.0473    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4413   -9.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4809   -9.4520    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7906  -10.6228    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8044   -8.2681    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4413   -8.2647    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0030   -7.4639    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7544   -9.4492    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4844   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1608   -9.8505    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4706  -11.0249    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8066   -7.4654    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7544   -8.6556    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1539  -10.6366    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8441   -9.4624    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5206   -9.8609    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8406   -8.6728    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7975   -9.0542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.5423   -6.8048    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  1     0  0
  1  5  1  0     0  0
  2  6  2  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  8 15  1  1     0  0
  9 16  1  0     0  0
 13 17  1  0     0  0
 13 18  1  0     0  0
 18 19  1  0     0  0
 18 20  2  0     0  0
  8 12  1  0     0  0
 11 16  1  0     0  0
 14 17  1  0     0  0
  3 21  1  1     0  0
 15 10  1  0     0  0
 10 22  1  6     0  0
M  END
> <ID>
CHEBI:5068

> <NAME>
Flabellidine

> <STAR>
2

> <SYNONYM>
Flabellidine

> <FORMULA>
C18H28N2O

> <MASS>
288.428

> <MONOISOTOPIC_MASS>
288.22016

> <CHARGE>
0

> <SMILES>
C[C@@H]1C[C@H]2CC3=C(CCCN3C(C)=O)[C@]3(C1)NCCC[C@H]23

> <INCHI>
InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/t12-,14+,15-,18-/m1/s1

> <INCHIKEY>
RBQBCMDKPKIDLR-MJXUCMMTSA-N

> <CAS_REGISTRY_NUMBER>
6900-86-3

> <KEGG_COMPOUND_ACCESSION>
C09865

> <KNAPSACK_ACCESSION>
C00001938

$$$$