Mrv1652312081619462D          

 25 26  0  0  1  0            999 V2000
    1.1715    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    1.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575   -0.0697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720   -0.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9720   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -1.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -2.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.0000    0.0000 Cl  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
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  6  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
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  1  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001261

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C(F)C=C1C[C@@](O)(C1CCOCC1)[C@@H]1CNCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FNO4.ClH/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17;/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3;1H/t17-,18+;/m0./s1

> <INCHI_KEY>
WJDKGRLMNSHPON-CJRXIRLBSA-N

> <FORMULA>
C18H27ClFNO4

> <MOLECULAR_WEIGHT>
375.87

> <EXACT_MASS>
375.1612642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.319120750586016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethan-1-ol hydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3617737563333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.399731560608068

> <JCHEM_PKA_STRONGEST_BASIC>
8.137673210185092

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
88.6309

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-(5-fluoro-2-methoxyphenyl)-1-[(2S)-morpholin-2-yl]-1-(oxan-4-yl)ethanol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001261

> <NAME>
Edivoxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09184

> <DRUG_NAME>
Edivoxetine

> <CAS_NUMBER>
1194374-05-4

> <UNII>
CP012282EU

$$$$