Marvin  12160811482D          

 23 27  0  0  1  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7109   -2.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7127   -2.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4268   -1.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7067   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -2.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -3.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -3.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    0.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954   -2.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
  2  4  2  0  0  0  0
  4 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
 10 15  1  1  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <ID>
CHEBI:5779

> <NAME>
hydrocodone

> <DEFINITION>
A morphinane-like compound that is a semi-synthetic opioid synthesized from codeine.

> <STAR>
3

> <SYNONYM>
Idrocodone; Hydroconum; Hydrocone; Hydrocodone; Hydrocodon; Dihydrocodeinone; Dihydrocodeinone; 4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one; (-)-Dihydrocodeinone

> <IUPAC_NAME>
3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one

> <INN>
hydrocodonum; hydrocodone; hydrocodone; hidrocodona

> <FORMULA>
C18H21NO3

> <MASS>
299.36420

> <MONOISOTOPIC_MASS>
299.15214

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45

> <INCHI>
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1

> <INCHIKEY>
LLPOLZWFYMWNKH-CMKMFDCUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
94193

> <CAS_REGISTRY_NUMBER>
125-29-1

> <REAXYS_REGISTRY_NUMBER>
94193

> <CHEMIDPLUS>
125-29-1

> <DRUGBANK_ACCESSION>
DB00956

> <KEGG_COMPOUND_ACCESSION>
C08024

> <KEGG_DRUG_ACCESSION>
D08045

> <WIKIPEDIA_ACCESSION>
Hydrocodone

> <PUBMED_CITATION>
3211162

$$$$