Mrv1572011271517062D          

 29 30  0  0  0  0            999 V2000
    2.5092   -1.2232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -0.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -1.6301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    0.5788    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.2494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999    0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DBSALT001391

> <DATABASE_NAME>
drugbank

> <SMILES>
COS([O-])(=O)=O.C[N+]1(C)CCN(CC(O)(C2CCCCC2)C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
NSILVESQCSUIAJ-UHFFFAOYSA-M

> <FORMULA>
C21H36N2O5S

> <MOLECULAR_WEIGHT>
428.59

> <EXACT_MASS>
428.234493441

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28649819243314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium methyl sulfate

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.992857414471746

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.511154388509162

> <JCHEM_PKA_STRONGEST_BASIC>
4.951848094860967

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
108.16150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexocyclum methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001391

> <NAME>
Hexocyclium methylsulfate

> <DRUG_DRUGBANK_ID>
DB06787

> <DRUG_NAME>
Hexocyclium

> <CAS_NUMBER>
115-63-9

> <UNII>
84OPZ2Q0VB

$$$$