Mrv1572004081619202D          

 22 22  0  0  0  0            999 V2000
    1.6930    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -0.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6882    2.5019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    1.2777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    2.1764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -1.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -2.0938    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
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 13 11  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000562

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16F3NO.ClH/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;1H/t15-;/m0./s1

> <INCHI_KEY>
GMTWWEPBGGXBTO-RSAXXLAASA-N

> <FORMULA>
C16H17ClF3NO

> <MOLECULAR_WEIGHT>
331.76

> <EXACT_MASS>
331.0950764

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000562

> <NAME>
Seproxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06731

> <DRUG_NAME>
Seproxetine

> <CAS_NUMBER>
127685-30-7

> <UNII>
K4QYN23H2N

$$$$