Mrv1652306231722442D          

 26 28  0  0  0  0            999 V2000
   -4.6788   -2.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -0.8748    0.0000 O   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13554

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

> <INCHI_KEY>
AGAHNABIDCTLHW-UHFFFAOYSA-N

> <FORMULA>
C22H26FNO2

> <MOLECULAR_WEIGHT>
355.453

> <EXACT_MASS>
355.194757244

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22422829265208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.570490513666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39843040132193

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024161228519674

> <JCHEM_PKA_STRONGEST_BASIC>
8.168802883453642

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.8283

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moperone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moperone

> <SYNONYMS>
Moperone

$$$$