ISISHOST03240423262D 1   1.00000     0.00000  9689

 21 23  0     1  0            999 V2000
   14.9172  -15.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9172  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2010  -14.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2045  -15.5666    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4877  -15.9863    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7673  -15.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7637  -14.7436    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4806  -14.3280    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6375  -15.5666    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6380  -14.7415    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4231  -14.4883    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9051  -15.1569    0.0000 C   0  0  1  0  0  0           0  0  0
   16.4223  -15.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9209  -13.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4917  -16.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2125  -17.2166    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9250  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7375  -15.1500    0.0000 C   0  0  3  0  0  0           0  0  0
   17.9542  -15.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5667  -15.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1584  -14.4291    0.0000 C   0  0  0  0  0  0           0  0  0
  9  1  1  0     0  0
  3  4  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
  4  5  1  0     0  0
  2 14  2  0     0  0
  5  6  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
 15 16  1  0     0  0
  2 10  1  0     0  0
  7  8  2  0     0  0
  1 17  1  0     0  0
  8  3  1  0     0  0
 12 18  1  6     0  0
  1  4  1  0     0  0
 18 19  1  0     0  0
  3  2  1  0     0  0
 18 20  1  0     0  0
 18 21  1  0     0  0
M  END
> <ID>
CHEBI:2985

> <NAME>
Balfourodine

> <STAR>
2

> <SYNONYM>
Balfourodine

> <FORMULA>
C16H19NO4

> <MASS>
289.327

> <MONOISOTOPIC_MASS>
289.13141

> <CHARGE>
0

> <SMILES>
COc1cccc2c1n(C)c1O[C@H](Cc1c2=O)C(C)(C)O

> <INCHI>
InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(18)9-6-5-7-11(20-4)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1

> <INCHIKEY>
VPNKCPHNFBSHAP-GFCCVEGCSA-N

> <CAS_REGISTRY_NUMBER>
484-61-7

> <KEGG_COMPOUND_ACCESSION>
C10647

> <KNAPSACK_ACCESSION>
C00002140

$$$$