Mrv0541 04191212152D          

 31 34  0  0  0  0            999 V2000
   -1.9152   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -1.5027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    3.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    3.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.9723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.5598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.0662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 20 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2920

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(CCN1CCN(CCO)CC1)=C1C2C=C(C=CC2SC2=C1C=CC=C2)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

> <INCHI_KEY>
DTTVNHWDONBIKE-UHFFFAOYSA-N

> <FORMULA>
C23H27F3N2OS

> <MOLECULAR_WEIGHT>
436.533

> <EXACT_MASS>
436.179618801

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.277775890784596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[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>
120.93129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupenthixol

> <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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