ISISHOST03240423242D 1   1.00000     0.00000  9027

 16 17  0     1  0            999 V2000
   -0.0862    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0897   -0.8276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6345    0.4138    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8034    0.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8034   -1.2414    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6276   -1.2448    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3483   -0.0069    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6276    1.2448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5241    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5241   -0.8276    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8103   -2.0724    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3448   -0.8345    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3414    1.6586    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0931    1.6586    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2448    0.4172    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0552    1.2483    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  6     0  0
  6 12  2  0     0  0
  8 13  1  0     0  0
  8 14  2  0     0  0
  9 15  2  0     0  0
 13 16  1  0     0  0
  7 12  1  0     0  0
  9 10  1  0     0  0
M  END
> <ID>
CHEBI:6083

> <NAME>
Jasminine

> <STAR>
2

> <SYNONYM>
Jasminine

> <FORMULA>
C11H12N2O3

> <MASS>
220.225

> <MONOISOTOPIC_MASS>
220.08479

> <CHARGE>
0

> <SMILES>
COC(=O)c1cncc2[C@H](C)NC(=O)Cc12

> <INCHI>
InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/t6-/m0/s1

> <INCHIKEY>
KSMITTDZTTZFML-LURJTMIESA-N

> <CAS_REGISTRY_NUMBER>
19634-30-1

> <KEGG_COMPOUND_ACCESSION>
C09985

> <KNAPSACK_ACCESSION>
C00001980

$$$$