Mrv1718009071813432D          

 26 29  0  0  0  0            999 V2000
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   -0.0132   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4290   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1238   -1.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6811   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1504   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8449   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  2  0  0  0  0
  7  5  2  0  0  0  0
 19  5  1  0  0  0  0
 14  6  1  0  0  0  0
 21  7  1  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  1  0  0  0  0
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 20 10  1  0  0  0  0
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 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00933

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCCC1CCN1C2=C(SC3=C1C=C(C=C3)S(C)=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
SLVMESMUVMCQIY-UHFFFAOYSA-N

> <FORMULA>
C21H26N2OS2

> <MOLECULAR_WEIGHT>
386.574

> <EXACT_MASS>
386.148654844

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.83188202919558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5745034059999994

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.859156797489963

> <JCHEM_PKA_STRONGEST_BASIC>
8.19134613768767

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
115.12530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoridazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00933

> <SECONDARY_ACCESSION_NUMBERS>
APRD00610

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mesoridazine

> <SYNONYMS>
10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylsulfinyl phenothiazine; 10-(2(1-Methyl-2-piperidyl)ethyl)-2-(methylsulfinyl)phenothiazine; 2-Methanesulfinyl-10-[2-(1-methyl-piperidin-2-yl)-ethyl]-10H-phenothiazine; Mesoridazina; Mesoridazine; Mesoridazinum; Thioridazine 2-sulfoxide; Thioridazine thiomethyl sulfoxide; Thioridazine-2-sulfoxide

> <PRODUCTS>
Serentil; Serentil Tab 10mg; Serentil Tab 25mg; Serentil Tab 50mg

> <INTERNATIONAL_BRANDS>
Lidanar; Lidanil

> <SALTS>
Mesoridazine besylate; Mesoridazine mesilate

$$$$