Marvin  08210614072D          
 
 30 32  0  0  0  0            999 V2000
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    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 15 20  2  0  0  0  0
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 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  1  0  0  0  0
  8 30  1  0  0  0  0
 11 13  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <ID>
CHEBI:36382

> <NAME>
(2R,3S,11bS)-benzquinamide

> <STAR>
3

> <IUPAC_NAME>
(2R,3S,11bS)-3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl acetate

> <FORMULA>
C22H32N2O5

> <MASS>
404.49996

> <MONOISOTOPIC_MASS>
404.23112

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@@H](OC(C)=O)[C@H](CN1CCc1cc(OC)c(OC)cc21)C(=O)N(CC)CC

> <INCHI>
InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19+/m0/s1

> <INCHIKEY>
JSZILQVIPPROJI-GBESFXJTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
502387

$$$$