Mrv1572010161515132D          

 25 27  0  0  0  0            999 V2000
   -1.8001   -1.6502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    1.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    0.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0950    0.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3499   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  7  3  1  1  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09184

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CNCCO1)[C@@](O)(CC1=C(OC)C=CC(F)=C1)C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26FNO4/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/t17-,18+/m0/s1

> <INCHI_KEY>
CPBHSHYQQLFAPW-ZWKOTPCHSA-N

> <FORMULA>
C18H26FNO4

> <MOLECULAR_WEIGHT>
339.407

> <EXACT_MASS>
339.184586484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19409348912119

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09184

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Edivoxetine

> <SYNONYMS>
Edivoxetine

> <SALTS>
Edivoxetine hydrochloride

$$$$