Mrv1572004221605162D          

 31 34  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -2.1434    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   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  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  2  0  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00875

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-

> <INCHI_KEY>
NJMYODHXAKYRHW-DVZOWYKESA-N

> <FORMULA>
C23H25F3N2OS

> <MOLECULAR_WEIGHT>
434.52

> <EXACT_MASS>
434.163969096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.78942344013997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.496787735333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098171378148

> <JCHEM_PKA_STRONGEST_BASIC>
8.428423544962852

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
128.16920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-flupenthixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00875

> <SECONDARY_ACCESSION_NUMBERS>
APRD00388

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Flupentixol

> <SYNONYMS>
Flupenthixol; Flupenthixole; Flupentixol; Flupentixolo; Flupentixolum

> <PRODUCTS>
Fluanxol 0.5mg - Tab; Fluanxol 3mg - Tab; Fluanxol Depot 10%- Liq Im 100mg/ml; Fluanxol Depot 2% -liq Im 20mg/ml; Fluanxol Depot Inj 100mg/ml; Fluanxol Depot Inj 20mg/ml; Fluanxol Tab 0.5mg; Fluanxol Tab 3mg; Flupentixol Decanoate Injection BP

> <INTERNATIONAL_BRANDS>
Depixol; Fluanxol; Jexit

> <SALTS>
Flupentixol decanoate; Flupentixol dihydrochloride

$$$$