Mrv1909 09282118142D          

 20 20  0  0  0  0            999 V2000
   -2.5708   -2.1584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273   -1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000181

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2.ClH/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;1H

> <INCHI_KEY>
PPKXEPBICJTCRU-UHFFFAOYSA-N

> <FORMULA>
C16H26ClNO2

> <MOLECULAR_WEIGHT>
299.84

> <EXACT_MASS>
299.1652068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941607440185508

> <JCHEM_AVERAGE_POLARIZABILITY>
30.528588219356795

> <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 hydrochloride

> <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>
78.2692

> <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>
DBSALT000181

> <NAME>
Tramadol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00193

> <DRUG_NAME>
Tramadol

> <CAS_NUMBER>
36282-47-0

> <UNII>
9N7R477WCK

$$$$