Mrv0541 09041313262D          

 26 28  0  0  0  0            999 V2000
    5.4436    5.1416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00104

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2

> <INCHI_KEY>
WNZBBTJFOIOEMP-UHFFFAOYSA-N

> <FORMULA>
C21H25ClFNO2

> <MOLECULAR_WEIGHT>
377.88

> <EXACT_MASS>
377.155784961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9787988527407278

> <JCHEM_AVERAGE_POLARIZABILITY>
39.444045303912695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5746780873333326

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.567249521277219

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840033594225009

> <JCHEM_PKA_STRONGEST_BASIC>
8.66433693703788

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
103.32090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00104

> <NAME>
Reduced haloperidol

> <UNII>
D9M1Q7KW8U

$$$$