Mrv0541 08261312302D          

 26 28  0  0  0  0            999 V2000
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   -3.1437    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -3.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    0.3795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.0295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
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 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
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 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
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 24  2  1  0  0  0  0
 24 17  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000503

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2S2.ClH/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;1H

> <INCHI_KEY>
NZFNXWQNBYZDAQ-UHFFFAOYSA-N

> <FORMULA>
C21H27ClN2S2

> <MOLECULAR_WEIGHT>
407.035

> <EXACT_MASS>
406.130417961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883341058613268

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10376124875269

> <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 hydrochloride

> <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>
8.927985751271668

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
113.52259999999997

> <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>
DBSALT000503

> <NAME>
Thioridazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00679

> <DRUG_NAME>
Thioridazine

> <CAS_NUMBER>
130-61-0

> <UNII>
4WCI67NK8M

$$$$