Mrv1652306231722462D          

 23 24  0  0  0  0            999 V2000
   -1.4534    0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.0375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.6329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    0.0000    0.0000 I   0  5  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
  2  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
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  2   2   1  23  -1
M  END
> <DATABASE_ID>
DB13666

> <DATABASE_NAME>
drugbank

> <SMILES>
[I-].C[N+]1(CCC(O)(C2=CC=CS2)C2=CC=CC=C2)CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24NO2S.HI/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;/h2-8,15,20H,9-14H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
IOFXEUZPIIUQAG-UHFFFAOYSA-M

> <FORMULA>
C18H24INO2S

> <MOLECULAR_WEIGHT>
445.36

> <EXACT_MASS>
445.05725

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.07563612568348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl]-4-methylmorpholin-4-ium iodide

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6141660894717456

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824093064483929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7505416935947293

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
102.00980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-hydroxy-3-phenyl-3-(thiophen-2-yl)propyl]-4-methylmorpholin-4-ium iodide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tiemonium iodide

> <SYNONYMS>
Tiemonium iodide

$$$$