Marvin  09251316272D          

 19 20  0  0  1  0            999 V2000
    8.4153   -5.0208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1165   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -4.1958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6729   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8178   -5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -6.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729   -3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -5.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8178   -6.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165   -2.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603   -6.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2615   -5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8178   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <ID>
CHEBI:75725

> <NAME>
(R,R)-tramadol

> <DEFINITION>
A 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol in which both stereocentres have R-configuration; the (R,R)-enantiomer of the racemic opioid analgesic tramadol, it exhibits ten-fold higher analgesic potency than the (S,S)-enantiomer.

> <STAR>
3

> <SYNONYM>
(+)-trans-2-(Dimethylaminomethyl)-1-(m-methoxyphenyl)cyclohexanol; (+)-tramadol

> <IUPAC_NAME>
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol

> <FORMULA>
C16H25NO2

> <MASS>
263.37520

> <MONOISOTOPIC_MASS>
263.18853

> <CHARGE>
0

> <SMILES>
COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <INCHI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

> <INCHIKEY>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <CAS_REGISTRY_NUMBER>
27203-92-5

> <REAXYS_REGISTRY_NUMBER>
9590387

> <CHEMIDPLUS>
123154-38-1

> <KEGG_COMPOUND_ACCESSION>
C07153

> <KEGG_DRUG_ACCESSION>
D08623

> <LINCS_ACCESSION>
LSM-5221

> <WIKIPEDIA_ACCESSION>
Tramadol

$$$$