Marvin  08010609552D          

 30 36  0  0  0  0            999 V2000
    1.3172    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    0.8171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7454    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -0.3713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7367    0.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.2108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7367   -2.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    1.2837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1763    1.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    2.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17 21  1  0  0  0  0
 23  1  1  0  0  0  0
 27 10  1  0  0  0  0
 16  3  1  0  0  0  0
  7  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 27 16  1  0  0  0  0
 16 29  1  0  0  0  0
 27 17  1  0  0  0  0
 29  8  1  0  0  0  0
 19  8  1  0  0  0  0
 17 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 12  9  2  0  0  0  0
 23 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10  2  1  0  0  0  0
 25 13  1  0  0  0  0
 13 11  1  0  0  0  0
 10 11  1  1  0  0  0
 19 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 26 12  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  2  0  0  0  0
M  END
> <ID>
CHEBI:28973

> <NAME>
strychnine

> <DEFINITION>
A monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9293; CHEBI:26795

> <SYNONYM>
Strychnine; Strychnin

> <IUPAC_NAME>
strychnidin-10-one

> <FORMULA>
C21H22N2O2

> <MASS>
334.41160

> <MONOISOTOPIC_MASS>
334.16813

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H]

> <INCHI>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

> <INCHIKEY>
QMGVPVSNSZLJIA-FVWCLLPLSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
52979

> <CAS_REGISTRY_NUMBER>
57-24-9

> <GMELIN_REGISTRY_NUMBER>
117894

> <REAXYS_REGISTRY_NUMBER>
52979

> <CHEMIDPLUS>
57-24-9

> <KEGG_COMPOUND_ACCESSION>
C06522

> <KNAPSACK_ACCESSION>
C00025213

> <NIST_CHEMISTRY_WEBBOOK>
57-24-9

> <PDBECHEM_ACCESSION>
SY9

> <WIKIPEDIA_ACCESSION>
Strychnine

> <PUBMED_CITATION>
10471592; 10821054; 11024105; 11157095; 11324564; 11327524; 11453337; 11516560; 11900860; 12611967; 12718443; 12742643; 12757728; 14530208; 14552874; 14575889; 15046720; 15275654; 15302677; 15601738; 15610168; 16075189; 16171972; 16887371; 16950410; 17145135; 17365101; 17449162; 17595105; 17827655; 17900376; 18199816; 19071748; 19194159; 19200346; 19394327; 19445923; 19617896; 19628662; 20534469; 20810461; 20837125; 21042643; 21109870; 21468359; 21506420; 21532268; 21616062; 21618309; 21666516; 21726589; 22168233; 22417832; 23395890; 25702781; 25877308; 25958869; 26028680; 26173662; 26223366; 26330182; 26416729; 26556179; 26625339; 9918589

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