ISISHOST03240423262D 1   1.00000     0.00000  9656

 17 20  0     1  0            999 V2000
   10.7708   -6.5834    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0234   -5.8076    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3583   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6974   -5.8076    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9500   -6.5834    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3583   -4.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7083   -6.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7083   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4162   -8.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4162   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1199   -6.8333    0.0000 C   0  0  1  0  0  0           0  0  0
    9.1208   -7.6506    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9021   -7.9007    0.0000 C   0  0  2  0  0  0           0  0  0
   10.7288   -7.9059    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2196   -7.2854    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3752   -7.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1149   -5.8427    0.0000 H   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 11 10  1  0     0  0
 10  7  1  0     0  0
  5  1  1  0     0  0
  3  6  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  5 11  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  2  3  1  0     0  0
  1 15  1  0     0  0
 14 15  2  0     0  0
  5 16  1  6     0  0
  3  4  1  0     0  0
 13 16  1  6     0  0
  4  5  1  0     0  0
 11 17  1  1     0  0
M  END
> <ID>
CHEBI:9079

> <NAME>
Securinine

> <STAR>
2

> <SYNONYM>
Securinine

> <FORMULA>
C13H15NO2; C13H15NO2

> <MASS>
217.264

> <MONOISOTOPIC_MASS>
217.11028

> <CHARGE>
0

> <SMILES>
O=C1O[C@@]23C[C@@H](C=CC2=C1)N1CCCC[C@H]31

> <INCHI>
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1

> <INCHIKEY>
SWZMSZQQJRKFBP-WZRBSPASSA-N

> <CAS_REGISTRY_NUMBER>
5610-40-2

> <KEGG_COMPOUND_ACCESSION>
C10614

> <KNAPSACK_ACCESSION>
C00002360

> <LINCS_ACCESSION>
LSM-6733

$$$$