679
  Mrv0541 02231214552D          

 25 28  0  0  1  0            999 V2000
    3.8495   -2.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9970    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00679

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
KLBQZWRITKRQQV-UHFFFAOYSA-N

> <FORMULA>
C21H26N2S2

> <MOLECULAR_WEIGHT>
370.575

> <EXACT_MASS>
370.153740222

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883341058613266

> <JCHEM_AVERAGE_POLARIZABILITY>
43.257003379233794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.469305906000001

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.927985751271665

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
113.52260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00679

> <SECONDARY_ACCESSION_NUMBERS>
APRD00596

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Thioridazine

> <SYNONYMS>
10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine; 2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine; 3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine; Thioridazin; Thioridazine; Thioridazinum; Tioridazina

> <PRODUCTS>
Mellaril; Mellaril Tab 100mg; Mellaril Tab 10mg; Mellaril Tab 200mg; Mellaril Tab 25mg; Mellaril Tab 50mg; Novo-ridazine (thioridazine Oral Suspension) - 2 mg/ml; Novo-ridazine 100mg; Novo-ridazine 10mg; Novo-ridazine 25mg; Novo-ridazine 50mg; Novo-ridazine Tab 200mg; PMS Thioridazine Tab 50mg; PMS-thioridazine 100mg/tab USP; PMS-thioridazine 10mg/tab USP; PMS-thioridazine Solution 30mg/ml; PMS-thioridazine Solution 5mg/ml; PMS-thioridazine Tab 25mg; Thioridazine Hydrochloride; Thioridazine Oral Sus 2mg/ml; Thioridazine Tab 10mg; Thioridazine Tab 25mg; Thioridazine Tab 50mg

> <INTERNATIONAL_BRANDS>
Aldazine; Mallorol; Malloryl; Meleril; Mellaril-S; Mellerets; Mellerette; Melleretten; Melleril; Novoridazine; Orsanil; Ridazin; Ridazine; Sonapax; Thioril

> <SALTS>
Thioridazine hydrochloride

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