Mrv1572011271517052D          

 23 25  0  0  0  0            999 V2000
   -0.7642   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.5779    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    0.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  2  0  0  0  0
  7  2  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB06787

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N2O/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/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1

> <INCHI_KEY>
ZRYHPQCHHOKSMD-UHFFFAOYSA-N

> <FORMULA>
C20H33N2O

> <MOLECULAR_WEIGHT>
317.496

> <EXACT_MASS>
317.258740111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28649819243314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.992857414471746

> <ALOGPS_LOGS>
-5.79

> <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>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexocyclum

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06787

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexocyclium

> <INTERNATIONAL_BRANDS>
Tral; Traline

> <SALTS>
Hexocyclium methylsulfate

$$$$