Mrv1652306031609372D          

 24 26  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045717

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(OCC2CNCCC2C2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3

> <INCHI_KEY>
HEJVUVGUVCOISV-UHFFFAOYSA-N

> <FORMULA>
C19H22FNO3

> <MOLECULAR_WEIGHT>
331.387

> <EXACT_MASS>
331.158371735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.175732948335124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.525045428715472

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.130816566441428

> <JCHEM_PKA_STRONGEST_BASIC>
9.522608374519319

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
90.70089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)

> <CAS>
112058-89-6

$$$$