ISISHOST03240423222D 1   1.00000     0.00000  8375

 24 28  0     1  0            999 V2000
   10.2956   -9.6553    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9433   -9.1453    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2901  -10.4701    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5962   -9.2385    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7419   -9.3280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3978   -9.8137    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9301  -10.9875    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5837  -10.8724    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8821   -9.6450    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0918  -10.0683    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2070   -8.6489    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5890   -9.9325    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7299  -10.8078    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8781  -10.4628    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1082   -9.3883    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9110  -10.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0277   -8.7207    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0643  -10.2685    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0982  -10.7092    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6216  -10.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3833   -9.4640    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4312   -8.0105    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1888   -9.4664    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5984   -8.7686    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  6     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
  5 10  2  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  8 14  2  0     0  0
  9 15  1  0     0  0
 10 16  1  0     0  0
 11 17  2  0     0  0
 12 18  1  0     0  0
 14 19  1  0     0  0
 15 20  1  0     0  0
 16 21  2  0     0  0
 17 22  1  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
  7 12  1  6     0  0
  9 14  1  0     0  0
 10 13  1  0     0  0
 17 21  1  0     0  0
 19 20  1  0     0  0
M  END
> <ID>
CHEBI:2688

> <NAME>
Amurensine

> <STAR>
2

> <SYNONYM>
Amurensine

> <FORMULA>
C19H19NO4

> <MASS>
325.359

> <MONOISOTOPIC_MASS>
325.13141

> <CHARGE>
0

> <SMILES>
COc1cc2C[C@@H]3N(C)C[C@H](c2cc1O)c1cc2OCOc2cc31

> <INCHI>
InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1

> <INCHIKEY>
BXWVSGUITWLTOD-CABCVRRESA-N

> <CAS_REGISTRY_NUMBER>
10481-92-2

> <KEGG_COMPOUND_ACCESSION>
C09333

> <KNAPSACK_ACCESSION>
C00001801

$$$$