472
  Mrv0541 02231214422D          

 22 23  0  0  1  0            999 V2000
    4.3974    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6813    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00472

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluoxetine

> <SYNONYMS>
Fluoxetina [INN-Spanish]; Fluoxetina [Spanish]; Fluoxetine Hcl; Fluoxetine Hydrochloride; Fluoxetinum [INN-Latin]

> <BRANDS>
Adofen; Animex-On; Eufor; Fluctin; Fluoxeren; Fluval; Fontex; Foxetin; Portal; Prozac; Prozac Weekly; Pulvules; Reneuron; Sarafem

> <CHEMICAL_FORMULA>
C17H18F3NO

> <MOLECULAR_WEIGHT>
309.3261

> <EXACT_MASS>
309.134048818

> <IUPAC_NAME>
methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amine

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYSA-N

> <SMILES>
CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.17

> <ALOGPS_LOGS>
-5.3

> <JCHEM_POLARIZABILITY>
30.33

> <JCHEM_POLAR_SURFACE_AREA>
21.26

> <JCHEM_REFRACTIVITY>
80.37

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

$$$$