Mrv1572004221604432D          

 28 31  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    6.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    8.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    8.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    9.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    8.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    9.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    7.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   10.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    7.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  2  0  0  0  0
 20  5  2  0  0  0  0
 20 19  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12867

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC2=CC=CC=C2N1C1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

> <INCHI_KEY>
FEBOTPHFXYHVPL-UHFFFAOYSA-N

> <FORMULA>
C22H24FN3O2

> <MOLECULAR_WEIGHT>
381.451

> <EXACT_MASS>
381.185255188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85030955835386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(2-hydroxy-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.7912691100000004

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.39655085694039

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.669493153137015

> <JCHEM_PKA_STRONGEST_BASIC>
8.545234897733671

> <JCHEM_POLAR_SURFACE_AREA>
58.36

> <JCHEM_REFRACTIVITY>
106.34299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benperidol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12867

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Benperidol

> <SYNONYMS>
Benperidol; Benperidolum

> <INTERNATIONAL_BRANDS>
Anquil; Benquil

$$$$