Mrv1652306031606232D          

 29 31  0  0  0  0            999 V2000
    9.2309   -1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    1.4289   -0.8250    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
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -2.4072    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
    7.9692   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -2.4360    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5683   -3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -3.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399   -3.5518    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2968   -2.7771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   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
    7.5819   -2.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  2  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13552

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2

> <INCHI_KEY>
GPMXUUPHFNMNDH-UHFFFAOYSA-N

> <FORMULA>
C22H23F4NO2

> <MOLECULAR_WEIGHT>
409.425

> <EXACT_MASS>
409.166491637

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.044537636104906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.934917606000001

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39807055872624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.930203047639992

> <JCHEM_PKA_STRONGEST_BASIC>
8.023745947392433

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
103.76079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluperidol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluperidol

> <SYNONYMS>
Trifluperidol

$$$$