Mrv1902 03111901402D          

 22 22  0  0  0  0            999 V2000
    0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.8415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002853

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;/h5-13H,3-4,14-16H2,1-2H3;1H

> <INCHI_KEY>
TXLHNFOLHRXMAU-UHFFFAOYSA-N

> <FORMULA>
C19H26ClNO

> <MOLECULAR_WEIGHT>
319.87

> <EXACT_MASS>
319.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14334177422728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.639629009

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.329765510721165

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.77470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifeprunox mesylate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002853

> <NAME>
Tesmilifene hydrochloride

> <DRUG_DRUGBANK_ID>
DB04905

> <DRUG_NAME>
Tesmilifene

> <CAS_NUMBER>
92981-78-7

> <UNII>
1U4B477260

$$$$