Mrv1572004221606322D          

 36 39  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080  -10.5031    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953  -11.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -9.8322    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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -9.8034    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
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570  -10.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198  -11.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815  -10.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071  -11.9887    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060  -10.6182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527  -11.4139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -9.7650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -9.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 15  1  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19  3  2  0  0  0  0
 19  4  1  0  0  0  0
 20  5  2  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 18  2  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24  2  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 25  2  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 28  1  0  0  0  0
 34 28  1  0  0  0  0
 35 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13791

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

> <INCHI_KEY>
MDLAAYDRRZXJIF-UHFFFAOYSA-N

> <FORMULA>
C28H27ClF5NO

> <MOLECULAR_WEIGHT>
523.97

> <EXACT_MASS>
523.170133

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67335653870197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
7.246862641333334

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904141511424896

> <JCHEM_PKA_STRONGEST_BASIC>
8.962093457340378

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
132.63909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penfluridol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Penfluridol

> <SYNONYMS>
Penfluridol

$$$$