Mrv1652312081619112D          

 32 33  0  0  0  0            999 V2000
    3.4533    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -1.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    2.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.2888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -0.0132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.6613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000929

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OCCN1CCN(CC\C=C2\C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F3N2OS.2ClH/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;2*1H/b18-5-;;

> <INCHI_KEY>
IOVDQEIIMOZNNA-MHKBYHAFSA-N

> <FORMULA>
C23H27Cl2F3N2OS

> <MOLECULAR_WEIGHT>
507.44

> <EXACT_MASS>
506.1173246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.70728329375565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
15.593097839149785

> <JCHEM_PKA_STRONGEST_BASIC>
8.028423877188276

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
128.1692

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-flupenthixol dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000929

> <NAME>
Flupentixol dihydrochloride

> <DRUG_DRUGBANK_ID>
DB00875

> <DRUG_NAME>
Flupentixol

> <CAS_NUMBER>
51529-01-2

> <UNII>
96L0Z069N1

$$$$