Mrv1572004081619192D          

 21 22  0  0  0  0            999 V2000
    2.1572    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.8210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1523    2.5022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    1.2778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    2.1766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 11  1  0  0  0  0
  4  3  1  1  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  2  0  0  0  0
 11 14  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  2  0  0  0  0
 18  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 13 11  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06731

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC[C@H](OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2/t15-/m0/s1

> <INCHI_KEY>
WIQRCHMSJFFONW-HNNXBMFYSA-N

> <FORMULA>
C16H16F3NO

> <MOLECULAR_WEIGHT>
295.305

> <EXACT_MASS>
295.118398628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.14578807682388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.740639149666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.767873558652434

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
75.59290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06731

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Seproxetine

> <SYNONYMS>
(S)-norfluoxetine; Seproxetine

> <SALTS>
Seproxetine hydrochloride

$$$$