Mrv1718010311713022D          

 22 23  0  0  0  0            999 V2000
    1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7861    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.4437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.0312    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6 13  1  0  0  0  0
 13  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 18 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08544

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC[C@H](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/t16-/m0/s1

> <INCHI_KEY>
RTHCYVBBDHJXIQ-INIZCTEOSA-N

> <FORMULA>
C17H18F3NO

> <MOLECULAR_WEIGHT>
309.3261

> <EXACT_MASS>
309.134048818

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33656056683489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3S)-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_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>
portal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Fluoxetine

> <SYNONYMS>
(−)-fluoxetine; (S)-(−)-fluoxetine; (S)-N-methyl-3-(4-trifluoromethylphenoxy)-3-phenylpropylamine; (S)-N-methyl-3-(4-trifluoromethylphenyloxy)-3-(phenyl)propylamine; (S)-N-methyl-3-phenyl-3-[(α,α,α-trifluoro-p-tolyl)oxy]propylamine; (S)-N-methyl-γ-(4-trifluoromethylphenoxy)-3-phenylpropylamine; (S)-Prozac

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