Mrv1572004221603142D          

 24 24  0  0  0  0            999 V2000
   -1.4289    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6663    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6663    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0291   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8541    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  2  0  0  0  0
M  CHG  2  13   1  21  -1
M  END
> <DATABASE_ID>
DBSALT001050

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S([O-])(=O)=O.CC[N+](C)(C)CC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

> <INCHI_KEY>
KVWNWTZZBKCOPM-UHFFFAOYSA-M

> <FORMULA>
C18H24BrNO3S

> <MOLECULAR_WEIGHT>
414.36

> <EXACT_MASS>
413.066028

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
23.275081669656828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-bromophenyl)methyl](ethyl)dimethylazanium 4-methylbenzene-1-sulfonate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-1.122133453471745

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58236914184091

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
72.88570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bretylium tosylate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001050

> <NAME>
Bretylium tosylate

> <DRUG_DRUGBANK_ID>
DB01158

> <DRUG_NAME>
Bretylium

> <CAS_NUMBER>
61-75-6

> <UNII>
78ZP3YR353

$$$$