Mrv1909 09101917342D          

 21 22  0  0  0  0            999 V2000
   -0.0552    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00197

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC(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

> <INCHI_KEY>
WIQRCHMSJFFONW-UHFFFAOYSA-N

> <FORMULA>
C16H16F3NO

> <MOLECULAR_WEIGHT>
295.2995

> <EXACT_MASS>
295.118398754

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.12837068078629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
seproxetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00197

> <NAME>
Norfluoxetine

> <UNII>
K8D70XE2F4

$$$$