Mrv1902 04181920562D          

 20 21  0  0  0  0            999 V2000
    3.9848    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    1.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    0.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.6889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02409

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC(C1=CC(O)=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-17(2)11-13(16(20)8-4-3-5-9-16)12-6-7-14(18)15(19)10-12/h6-7,10,13,18-20H,3-5,8-9,11H2,1-2H3

> <INCHI_KEY>
YEFVKRBTEMHJDG-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.200200605012213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.8758123953332329

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.769750199894496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.524719069972125

> <JCHEM_PKA_STRONGEST_BASIC>
8.689393434657221

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
80.52279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02409

> <NAME>
Benzyl hydroxy desvenlafaxine

$$$$