ISISHOST03240423252D 1   1.00000     0.00000  9453

 15 16  0     1  0            999 V2000
   14.0176  -10.4288    0.0000 C   0  0  1  0  0  0           0  0  0
   14.8182  -10.1977    0.0000 C   0  0  1  0  0  0           0  0  0
   13.9831  -11.2605    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2375  -10.1322    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2803  -10.8915    0.0000 C   0  0  2  0  0  0           0  0  0
   14.7699  -11.5543    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1823  -11.4853    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7161  -10.7949    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8603  -11.4716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9845  -10.4701    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0488   -9.6665    0.0000 H   0  0  0  0  0  0           0  0  0
   14.8125   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5208   -8.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2417   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0908   -8.9596    0.0000 O   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  5  9  1  1     0  0
  5 10  1  6     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  1 11  1  6     0  0
  2 12  1  6     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
  1  3  1  0     0  0
 13 14  1  0     0  0
  1  4  1  0     0  0
 12 15  2  0     0  0
M  END
> <ID>
CHEBI:9782

> <NAME>
Tussilagine

> <STAR>
2

> <SYNONYM>
Tussilagine

> <FORMULA>
C10H17NO3

> <MASS>
199.247

> <MONOISOTOPIC_MASS>
199.12084

> <CHARGE>
0

> <SMILES>
COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O

> <INCHI>
InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1

> <INCHIKEY>
LADVYSUMGRTFSZ-QXFUBDJGSA-N

> <CAS_REGISTRY_NUMBER>
80151-77-5

> <KEGG_COMPOUND_ACCESSION>
C10411

> <KNAPSACK_ACCESSION>
C00002125

$$$$