Mrv1572004181620042D          

 25 24  0  0  0  0            999 V2000
   -7.5498    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.2615    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.0896    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
  5  6  2  0  0  0  0
 10 13  1  0  0  0  0
  6  1  1  0  0  0  0
 11 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1  2  2  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2  10   1  25  -1
M  END
> <DATABASE_ID>
DBSALT001884

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
OJIYIVCMRYCWSE-UHFFFAOYSA-M

> <FORMULA>
C22H40BrNO

> <MOLECULAR_WEIGHT>
414.472

> <EXACT_MASS>
413.229328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.630673477831564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium bromide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.552330790861588

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871516296368249

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
117.1355

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyldimethyl(2-phenoxyethyl)azanium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001884

> <NAME>
Domiphen bromide

> <DRUG_DRUGBANK_ID>
DB11594

> <DRUG_NAME>
Domiphen

> <CAS_NUMBER>
538-71-6

> <UNII>
R4CY19YS7C

$$$$