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
> <DATABASE_ID>
DB00472

> <DATABASE_NAME>
drugbank

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

> <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>
RTHCYVBBDHJXIQ-UHFFFAOYSA-N

> <FORMULA>
C17H18F3NO

> <MOLECULAR_WEIGHT>
309.3261

> <EXACT_MASS>
309.134048818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99842899436403

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32814964888584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00472

> <SECONDARY_ACCESSION_NUMBERS>
APRD00530

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Fluoxetine

> <SYNONYMS>
(+-)-N-Methyl-3-phenyl-3-((alpha,alpha,alpha-trifluoro-P-tolyl)oxy)propylamine; (+-)-N-Methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine; Fluoxetin; Fluoxetina; Fluoxétine; Fluoxetine; Fluoxetinum

> <PRODUCTS>
Accel-fluoxetine; Ach-fluoxetine; Act Fluoxetine; Ag-fluoxetine; Apo-fluoxetine; Auro-fluoxetine; Ava-fluoxetine; Bci Fluoxetine; Bio-fluoxetine; Dom-fluoxetine; Dom-fluoxetine - Cap 10mg; Fluoxetine; Fluoxetine Capsules; Fluoxetine HCL; Fluoxetine HCl; Fluoxetine Hydrochloride; Fluoxetine hydrochloride; Fluoxetine-10 - Cap; Fluoxetine-20 - Cap; Fxt 10; Fxt 20; Fxt 40; Gaboxetine; Ipg-fluoxetine; Jamp-fluoxetine; M-fluoxetine; Mar-fluoxetine; Mint-fluoxetine; Mylan-fluoxetine; Nra-fluoxetine; Odan-fluoxetine; Olanzapine and Fluoxetine; PHL-fluoxetine - Cap 10mg; PHL-fluoxetine - Cap 20mg; PHL-fluoxetine - Solution 20mg/5ml; PMS-fluox Capsules 20mg; PMS-fluoxetine; PMS-fluoxetine - Cap 10mg; PMS-fluoxetine - Cap 20mg; PMS-fluoxetine Liquid - 20mg/5ml; Penta-fluoxetine Capsules; Priva-fluoxetine; Pro-fluoxetine; Prozac; Prozac Capsules 10mg; Prozac Capsules 20mg; Prozac Liq 20mg/5ml; Prozac Weekly; Q-fluoxetine; Ran-fluoxetine; Ratio-fluoxetine; Riva-fluoxetine; Sandoz Fluoxetine; Sarafem; Selfemra; Sentraflox AM-10; Sentroxatine; Stcc-fluoxetine - Cap 10mg; Stcc-fluoxetine - Cap 20mg; Symbyax; Teva-fluoxetine; Van-fluoxetine; Zym-fluoxetine

> <INTERNATIONAL_BRANDS>
Adofen; Animex-On; Fluoxeren; Fontex; Ladose

> <SALTS>
Fluoxetine hydrochloride

$$$$