Mrv1652312081619472D          

 36 39  0  0  0  0            999 V2000
    2.2259   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -3.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    0.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    2.0466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.3966    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7754   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    0.8091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9366   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    0.9075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    1.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    0.9075    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
DBSALT001396

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)C1=CC=CC=C1.CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)[S+](C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2OS2.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1-5H,(H,7,8,9)

> <INCHI_KEY>
CRJHBCPQHRVYBS-UHFFFAOYSA-N

> <FORMULA>
C27H32N2O4S3

> <MOLECULAR_WEIGHT>
544.74

> <EXACT_MASS>
544.15242104

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
43.89410030002733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.5745034059999994

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35915678816086

> <JCHEM_PKA_STRONGEST_BASIC>
8.191346147016775

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
115.12530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonic acid; mesoridazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001396

> <NAME>
Mesoridazine besylate

> <DRUG_DRUGBANK_ID>
DB00933

> <DRUG_NAME>
Mesoridazine

> <CAS_NUMBER>
32672-69-8

> <UNII>
T4G2I958J2

$$$$