Mrv1572004221603242D          

 21 21  0  0  0  0            999 V2000
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   -2.2657   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -1.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5921   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368   -0.6433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7507    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.2308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2657   -0.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    0.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0971    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8368    0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
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 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
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 16 14  1  0  0  0  0
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 16 18  1  1  0  0  0
 19  3  1  0  0  0  0
 19 15  1  0  0  0  0
 14 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM016916

> <DATABASE_NAME>
chemdb

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

> <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/t14-,16+;/m0./s1

> <INCHI_KEY>
PPKXEPBICJTCRU-KUARMEPBSA-N

> <FORMULA>
C16H26ClNO2

> <MOLECULAR_WEIGHT>
299.84

> <EXACT_MASS>
299.1652068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.451124342131436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-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_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>
78.2692

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tramadol hydrochloride

> <CAS>
36282-47-0

$$$$