Mrv0541 09041313342D          

 25 27  0  0  0  0            999 V2000
    3.7934    5.5836    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
    1.6500   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6334    0.0000 N   0  3  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
    3.7935    3.1086    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
    3.0790    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5211    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
    3.0790    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.3461    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
    3.7934    4.7586    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 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DBMET01211

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCC[N+]1=CC=C(C=C1)C1=CC=C(Cl)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15,21,25H,1-2,13H2/q+1

> <INCHI_KEY>
CESYFZMRVQIRNB-UHFFFAOYSA-N

> <FORMULA>
C21H20ClFNO

> <MOLECULAR_WEIGHT>
356.841

> <EXACT_MASS>
356.121745179

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999999963264549

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01766941224662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]pyridin-1-ium

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.8776375891949211

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.433853557540312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0464324539318666

> <JCHEM_POLAR_SURFACE_AREA>
24.11

> <JCHEM_REFRACTIVITY>
100.29900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01211

> <NAME>
Haloperidol reduced pyridinium ion derivative

$$$$