Mrv1652309191722312D          

 23 25  0  0  0  0            999 V2000
   -0.8482   -0.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -2.2758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.4365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2772    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    1.8490    0.0000 O   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  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
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  6  2  1  0  0  0  0
  2 11  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  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
 22 23  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB13840

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1

> <INCHI_KEY>
PDSVTRQOBUIQBQ-UHFFFAOYSA-N

> <FORMULA>
C19H25N2OS

> <MOLECULAR_WEIGHT>
329.48

> <EXACT_MASS>
329.168211027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43650378754373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.5648677768050783

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967903921478978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.250238824745095

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
110.71079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyethylpromethazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyethylpromethazine

> <SYNONYMS>
Promethazine hydroxyethyl

$$$$