Mrv1652312081619472D          

 34 33  0  0  0  0            999 V2000
   -2.3101   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -2.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -1.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    2.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957    0.5088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    1.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -4.8538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001423

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.Cl.Cl.CN(C)S(=O)(=O)C1=CC2=C(SC3=CC=CC=C3\C2=C\CCN2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O2S2.2ClH.2H2O/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;;;;/h4-5,7-11,17H,6,12-16H2,1-3H3;2*1H;2*1H2/b19-8-;;;;

> <INCHI_KEY>
MEUAAEMCZUPORO-LRSHZYOCSA-N

> <FORMULA>
C23H35Cl2N3O4S2

> <MOLECULAR_WEIGHT>
552.57

> <EXACT_MASS>
551.1446044

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.445970179832514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]-9H-thioxanthene-2-sulfonamide dihydrate dihydrochloride

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.3624241666666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.15589849251916

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
137.85449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiothixene dihydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001423

> <NAME>
Thiothixene hydrochloride

> <DRUG_DRUGBANK_ID>
DB01623

> <DRUG_NAME>
Thiothixene

> <CAS_NUMBER>
22189-31-7

> <UNII>
B3CRJ1EWJU

$$$$