ISISHOST03240423202D 1   1.00000     0.00000  7559

 22 26  0     0  0            999 V2000
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    0.8034    0.4448    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7000   -0.0621    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1517   -0.2966    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2690    1.1207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6483   -0.6862    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3448    0.5276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7897   -1.0276    0.0000 N   0  0  1  0  0  0           0  0  0
    1.9690   -0.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0862    1.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0069   -1.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3448   -1.0931    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0483    0.1276    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4379    0.3069    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5552    1.7172    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0448   -0.6862    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8241    0.3759    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2483    0.2379    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8172   -0.9483    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -0.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5483   -0.9966    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  6     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
  9  4  1  6     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  7 13  1  0     0  0
  8 14  2  0     0  0
 10 15  1  0     0  0
 11 16  1  6     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 15 19  1  6     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
  5  9  1  0     0  0
  9 12  1  0     0  0
 11 15  1  0     0  0
 14 17  1  0     0  0
 20 21  1  0     0  0
  5 22  1  1     0  0
M  END
> <ID>
CHEBI:3196

> <NAME>
Brunsvigine

> <STAR>
2

> <SYNONYM>
Brunsvigine

> <FORMULA>
C16H17NO4

> <MASS>
287.311

> <MONOISOTOPIC_MASS>
287.11576

> <CHARGE>
0

> <SMILES>
O[C@@H]1C[C@@H]2N3C[C@H](C2=C[C@@H]1O)c1cc2OCOc2cc1C3

> <INCHI>
InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14+/m0/s1

> <INCHIKEY>
JKZMYBLUKAMPKM-XDQVBPFNSA-N

> <CAS_REGISTRY_NUMBER>
1354-81-0

> <KEGG_COMPOUND_ACCESSION>
C08519

> <KNAPSACK_ACCESSION>
C00001563

$$$$