193
  Mrv0541 02231214302D          

 19 20  0  0  1  0            999 V2000
    4.0955    0.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00193

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
InChIKey=TVYLLZQTGLZFBW-ZBFHGGJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.45298386410416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
263.3752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.79521779464169

> <JCHEM_PKA_STRONGEST_BASIC>
9.231111081713522

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
78.26920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramadol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00193

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tramadol

> <BRANDS>
ConZip; Durela; Ralivia; Rybix; Ryzolt; Tramal; Tridural; Ultram; Zytram XL 

> <SALTS>
Tramadol Hydrochloride 

$$$$