933
  Mrv0541 02231215072D          

 26 29  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
    6.7586   -0.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    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
    2.4206    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
    2.4206    2.2830    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
    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
    4.5640    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
    6.0490   -1.4123    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   -2.2716    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
    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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
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 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2933

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O

> <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_AVERAGE_POLARIZABILITY>
43.83188202921023

> <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>
19.35915678816086

> <JCHEM_PKA_STRONGEST_BASIC>
8.191346147016775

> <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

> <T3DB_ID>
T3D2933

> <NAME>
Mesoridazine

> <CAS>
5588-33-0

> <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; Lidanar; Lidanil; Mesoridazina; Mesoridazinum; Serentil; Thioridazien Thiomethyl Sulfoxide; Thioridazine Monosulfoxide Analog; Thioridazine Thiomethyl Sulfoxide; thioridazine-2-sulfoxide; TPS-23; TPS23

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

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