ISISHOST03240423222D 1   1.00000     0.00000  8407

 25 28  0     0  0            999 V2000
    0.5931    0.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1172    0.3414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3069    0.3379    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5966    1.5828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1138   -0.4862    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3069   -0.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0310    0.7483    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1138    1.9931    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3172    1.9931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5897   -0.8931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8241   -0.8931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8345    1.5828    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0345    1.5759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7448    0.3310    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5897   -1.7138    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8276   -1.7103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5552    1.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2690    0.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1172   -2.1241    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5517   -2.1172    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1241   -2.9517    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2655   -1.6965    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0241   -0.0724    0.0000 H   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  1  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  2  0     0  0
  5 12  1  0     0  0
  6 13  2  0     0  0
  6 14  1  0     0  0
  8 15  1  0     0  0
  8 16  1  0     0  0
 11 17  1  0     0  0
 12 18  2  0     0  0
 13 19  1  0     0  0
 14 20  1  0     0  0
 17 21  2  0     0  0
 18 22  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
  7 11  1  0     0  0
  9 13  1  0     0  0
 10 15  1  0     0  0
 18 21  1  0     0  0
  3 25  1  6     0  0
M  END
> <ID>
CHEBI:3148

> <NAME>
Boldine

> <STAR>
2

> <SYNONYM>
Boldine

> <FORMULA>
C19H21NO4; C19H21NO4

> <MASS>
327.375

> <MONOISOTOPIC_MASS>
327.14706

> <CHARGE>
0

> <SMILES>
COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O

> <INCHI>
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

> <INCHIKEY>
LZJRNLRASBVRRX-ZDUSSCGKSA-N

> <CAS_REGISTRY_NUMBER>
476-70-0

> <KEGG_COMPOUND_ACCESSION>
C09365

> <KNAPSACK_ACCESSION>
C00027304

> <LINCS_ACCESSION>
LSM-2047

$$$$