ISISHOST03240423222D 1   1.00000     0.00000  8504

 30 34  0     1  0            999 V2000
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    9.7042  -12.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000  -10.9305    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9751  -12.4186    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7008  -12.8324    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.7828  -10.5139    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2165  -10.5208    0.0000 N   0  0  3  0  0  0           0  0  0
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  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
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  5  9  1  0     0  0
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 14 19  1  0     0  0
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  1  2  1  0     0  0
  9 30  2  0     0  0
M  END
> <ID>
CHEBI:126

> <NAME>
(-)-alpha-Hydrastine

> <STAR>
2

> <SYNONYM>
(-)-alpha-Hydrastine

> <FORMULA>
C21H21NO6

> <MASS>
383.395

> <MONOISOTOPIC_MASS>
383.13689

> <CHARGE>
0

> <SMILES>
COc1ccc2[C@@H](OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12

> <INCHI>
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1

> <INCHIKEY>
JZUTXVTYJDCMDU-RTBURBONSA-N

> <CAS_REGISTRY_NUMBER>
4370-85-8

> <KEGG_COMPOUND_ACCESSION>
C09462

> <KNAPSACK_ACCESSION>
C00001867

$$$$