831
  Mrv0541 02231215022D          

 28 31  0  0  0  0            999 V2000
    5.2216   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184   -0.2841    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -1.7097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -0.5817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
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 19 24  2  0  0  0  0
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 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00831

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
ZEWQUBUPAILYHI-UHFFFAOYSA-N

> <FORMULA>
C21H24F3N3S

> <MOLECULAR_WEIGHT>
407.496

> <EXACT_MASS>
407.164303088

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9070181386560996

> <JCHEM_AVERAGE_POLARIZABILITY>
41.94441396407669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
4.655923626666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.989157008062279

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
110.97530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00831

> <SECONDARY_ACCESSION_NUMBERS>
APRD00173; DB08616

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Trifluoperazine

> <SYNONYMS>
10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine; Trifluoperazina; Trifluoperazine; Trifluopérazine; Trifluoperazinum; trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine; Trifluoroperazine; Trifluperazine

> <PRODUCTS>
Novo-flurazine Tab 1mg; Novo-flurazine Tab 20mg; Novo-trifluzine - Tab 10mg; Novo-trifluzine - Tab 2mg; Novo-trifluzine - Tab 5mg; PMS Trifluoperazine HCl Syrup 11.8mg/ml; PMS Trifluoperazine Tab 10mg; PMS Trifluoperazine Tab 1mg; PMS Trifluoperazine Tab 20mg; PMS Trifluoperazine Tab 2mg; PMS Trifluoperazine Tab 5mg; PMS-trifluoperazine HCl Syr 1.18mg/ml; Stelabid Forte; Stelabid No 1; Stelabid No 2; Stelazine Tab 10mg; Stelazine Tab 1mg; Stelazine Tab 2mg; Stelazine Tab 5mg; Terfluzine Concentrate; Terfluzine-1; Terfluzine-10; Terfluzine-2; Terfluzine-5; Trifluoperazine; Trifluoperazine 10mg Tablets; Trifluoperazine 1mg Tablets; Trifluoperazine 2mg Tablets; Trifluoperazine 5mg Tablets; Trifluoperazine Hydrochloride; Trifluoperazine Tab 10mg; Trifluoperazine Tab 1mg; Trifluoperazine Tab 2mg; Trifluoperazine Tab 5mg

> <INTERNATIONAL_BRANDS>
Eskazine; Eskazinyl; Jatroneural; Modalina; Stelazine; Terfluzine; Trifluoperaz; Triftazin

> <SALTS>
Trifluoperazine hydrochloride

$$$$