623
  Mrv0541 02231214492D          

 30 33  0  0  0  0            999 V2000
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    8.4328   -1.1584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -2.5840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -1.4561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2840

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <FORMULA>
C22H26F3N3OS

> <MOLECULAR_WEIGHT>
437.522

> <EXACT_MASS>
437.174867774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91856262387888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098118537455

> <JCHEM_PKA_STRONGEST_BASIC>
8.211427951218774

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.26760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluphenazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2840

> <NAME>
Fluphenazine

> <CAS>
69-23-8

> <SYNONYMS>
1-(2-Hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine; 10-(3'-(4''-(beta-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine; 10-(3-(2-Hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine; 2-(4-(3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol; 2-(Trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine; 4-(3-(-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; 4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol; 4-(3-(2-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; Anatensol; Dapotum D; Fludecasin; Fludecate; Flufenazina; Flumezin; Fluorfenazine; Fluorophenazine; Fluorphenazine; Fluphenazin; Fluphénazine; Fluphenazine Decanoate; Fluphenazinum; Funazine; Lyogen; Lyogen Depot; Lyogen Retard; Metoten; Modecate; Moditen; Moditen Depo; Permitil; Prolixin; Triflumethazine

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

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