Mrv1652309201720092D          

 21 23  0  0  0  0            999 V2000
   -3.1024   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5314   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.4499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.2625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8171    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  9 10  2  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  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  1  8  1  0  0  0  0
 10  8  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB13420

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N2S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19/h5-12,14H,13H2,1-4H3/q+1

> <INCHI_KEY>
CDXCCYNINPIWGE-UHFFFAOYSA-N

> <FORMULA>
C18H23N2S

> <MOLECULAR_WEIGHT>
299.46

> <EXACT_MASS>
299.157646343

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37797162471938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.1252342351949216

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.69139869041395

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.4185

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazinamium metilsulfate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiazinam

> <SYNONYMS>
Thiazinamium

$$$$