Mrv1718010261720152D          

 47 50  0  0  0  0            999 V2000
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    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01843

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C([H])=C2N(C3=C(SC2=C1[H])C([H])=C([H])C(SC([H])([H])[H])=C3[H])C([H])([H])C([H])([H])C1([H])NC([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3

> <INCHI_KEY>
UFDCSHQNNVQXAS-UHFFFAOYSA-N

> <FORMULA>
C20H24N2S2

> <MOLECULAR_WEIGHT>
356.55

> <EXACT_MASS>
356.138091129

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14277120629806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.086257968666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.059971846649319

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
108.22789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)-10-[2-(piperidin-2-yl)ethyl]phenothiazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01843

> <NAME>
N-desmethylthioridazine

> <UNII>
7A5S57JJJB

$$$$