Mrv1652306031606572D          

 26 26  0  0  0  0            999 V2000
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   10.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9874    7.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   11.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  1  24   1
M  END
> <DATABASE_ID>
DB13565

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1

> <INCHI_KEY>
BTAFSOGRDASALR-UHFFFAOYSA-N

> <FORMULA>
C23H42NO2

> <MOLECULAR_WEIGHT>
364.593

> <EXACT_MASS>
364.321006017

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25952068332258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(dodecyl)bis(2-hydroxyethyl)azanium

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
1.2525502771949197

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.268168229062276

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.665980452059674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.250629439712731

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
123.78049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl(dodecyl)bis(2-hydroxyethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoxonium

> <SALTS>
Benzoxonium chloride

$$$$