Marvin  02220711342D          

 27 32  0  0  1  0            999 V2000
    7.4402  -11.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257  -12.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112  -11.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631  -11.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3631  -11.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485  -10.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6485  -12.2807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9341  -11.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9341  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2029  -12.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776  -12.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776  -13.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631  -13.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6486  -13.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954  -14.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150  -13.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -10.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0786  -10.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6564  -11.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150  -14.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458   -9.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967   -9.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -8.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -9.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  9  1  6  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
  8 14  1  0  0  0  0
 16 15  1  0  0  0  0
 10  8  1  0  0  0  0
 17 16  1  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
 11 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 10 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <ID>
CHEBI:16791

> <NAME>
vinorine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9989; CHEBI:15310

> <SYNONYM>
vinorine; Vinorine

> <IUPAC_NAME>
22-norajmala-1,19-dien-17alpha-yl acetate

> <FORMULA>
C21H22N2O2

> <MASS>
334.41166

> <MONOISOTOPIC_MASS>
334.16813

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@]3([H])N(C\C1=C\C)[C@H]1C[C@@]4([C@H](OC(C)=O)C21)c1ccccc1N=C34

> <INCHI>
InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1

> <INCHIKEY>
CLDVMRAEPFQOSD-WEOXKLFPSA-N

> <KEGG_COMPOUND_ACCESSION>
C11807

$$$$