Mrv1572004161622382D          

 31 34  0  0  0  0            999 V2000
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    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
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    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
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M  END
> <DATABASE_ID>
CHEM002294

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCN1CCN(CCO)CC1)=C1\C2C=C(C=CC2SC2=CC=CC=C12)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H27F3N2OS/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/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-

> <INCHI_KEY>
DTTVNHWDONBIKE-DVZOWYKESA-N

> <FORMULA>
C23H27F3N2OS

> <MOLECULAR_WEIGHT>
436.54

> <EXACT_MASS>
436.17961916

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2326162174924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[(9E)-2-(trifluoromethyl)-9,9a-dihydro-4aH-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.5415254790000006

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098177428736

> <JCHEM_PKA_STRONGEST_BASIC>
8.50878038318509

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
120.93130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{3-[(9E)-2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2920

> <NAME>
Flupenthixol

> <CAS>
2709-56-0

> <SYNONYMS>
Depixol; Fluanxol; Flupenthixole; Flupentixol; Flupentixolo; Flupentixolum; Jexit

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Thioxanthene; Synthetic Compound

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