Mrv0541 08221314182D          

 23 23  0  0  0  0            999 V2000
   -3.8322    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -1.2020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    0.2270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    1.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000087

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO.ClH/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;1H

> <INCHI_KEY>
GIYXAJPCNFJEHY-UHFFFAOYSA-N

> <FORMULA>
C17H19ClF3NO

> <MOLECULAR_WEIGHT>
345.787

> <EXACT_MASS>
345.110726557

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99842899436403

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32721213802306

> <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 hydrochloride

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000087

> <NAME>
Fluoxetine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00472

> <DRUG_NAME>
Fluoxetine

> <CAS_NUMBER>
56296-78-7

> <UNII>
I9W7N6B1KJ

$$$$