Mrv1909 09282118132D          

 19 20  0  0  1  0            999 V2000
    1.0688   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -1.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    2.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  2  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00193

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C1(O)CCCCC1CN(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

> <INCHI_KEY>
TVYLLZQTGLZFBW-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0004181930887543

> <JCHEM_AVERAGE_POLARIZABILITY>
30.5122195002608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795217794641689

> <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 (not stereospecific)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00193

> <SECONDARY_ACCESSION_NUMBERS>
APRD00028

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tramadol

> <SYNONYMS>
Tramadol; Tramadolum

> <PRODUCTS>
Act Tramadol/acet; Ag-acet-tramadol; Apo-tramadol; Apo-tramadol/acet; Auro-tramadol; Auro-tramadol/acetaminophen; Bio-tramadol/acet; ConZip; Durela; Ipg-tramadol/acet; Jamp Tramadol; Jamp Tramadol HCl; Jamp-acet-tramadol; Lupin-tramadol/acet; Mar-tramadol; Mar-tramadol/acet; Mint-tramadol/acet; Mylan-tramadol/acet; Nra-tramadol/acet; PMS-tramadol-acet; Pat-tramadol/acet; Priva-tramadol/acet; Qdolo; Ralivia; Riva-tramadol/acet; Rybix ODT; Ryzolt; Sandoz Tramadol; Seglentis; Synapryn; Taro-tramadol ER; Taro-tramadol/acet; Teva-tramadol/acetaminophen; Theratramadol-60; Theratramadol-90; Topical Pain; Tramacet; Tramadol; Tramadol / Acetaminophen; Tramadol Acetaminophen; Tramadol ER; Tramadol HCL; Tramadol HCL ER; Tramadol HCl; Tramadol HCl ER; Tramadol HCl and Acetaminophen; Tramadol Hydrchloride; Tramadol Hydrochloride; Tramadol Hydrochloride ER; Tramadol Hydrochloride Extended Release; Tramadol Hydrochloride Extended-Release; Tramadol Hydrochloride and Acetaminophen; Tramadol hydrochloride; Tramadol hydrochloride and acetaminophen; Tramadol-acet; Tramadol/acet; Tramapap; Tramaphen-odan; Tridural; Ultracet; Ultram; Ultram ER; Zytram XL

> <INTERNATIONAL_BRANDS>
Rybix; Tramal

> <SALTS>
Tramadol hydrochloride

$$$$