ISISHOST03240423232D 1   1.00000     0.00000  8595

 25 28  0     0  0            999 V2000
   -0.2552    0.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9655    0.6966    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4655    0.6931    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.2586   -0.5414    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9690    1.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6793    0.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1793    0.2793    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4690    1.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4586   -0.9552    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2483    1.9379    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6862    1.9414    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4035    0.6966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1759   -0.5483    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4483   -1.7793    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4035    1.5241    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1172    0.2828    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8862   -0.9690    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1586   -2.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1207    1.9414    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8345    0.6966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8793   -1.7931    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6034   -0.5586    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5897   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3207   -0.9759    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3069   -1.7828    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  2  0     0  0
  2  5  1  0     0  0
  2  6  2  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  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  9 14  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 21  2  0     0  0
 17 22  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
  8 10  1  0     0  0
  9 13  2  0     0  0
 12 15  2  0     0  0
 18 21  1  0     0  0
M  CHG  1   3   1
M  END
> <ID>
CHEBI:6087

> <NAME>
Jatrorrhizine

> <STAR>
2

> <SYNONYM>
Jatrorrhizine

> <FORMULA>
C20H20NO4

> <MASS>
338.378

> <MONOISOTOPIC_MASS>
338.13868

> <CHARGE>
1

> <SMILES>
COc1cc-2c(CC[n+]3cc4c(OC)c(OC)ccc4cc-23)cc1O

> <INCHI>
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

> <INCHIKEY>
MXTLAHSTUOXGQF-UHFFFAOYSA-O

> <CAS_REGISTRY_NUMBER>
3621-38-3

> <KEGG_COMPOUND_ACCESSION>
C09553

> <KNAPSACK_ACCESSION>
C00001874

$$$$