1158
  Mrv0541 02231215172D          

 13 13  0  0  0  0            999 V2000
    1.6500   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01158

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(C)CC1=CC=CC=C1Br

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

> <INCHI_KEY>
InChIKey=AAQOQKQBGPPFNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.240558368171648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.054437196

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H17BrN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-bromophenyl)methyl](ethyl)dimethylazanium

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.122133453471745

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MASS>
243.163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58236914184091

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
72.88570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bretylium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01158

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bretylium

> <BRANDS>
Anxyrex; Bretylol; Bromidem; Creosedin; Darenthin; Lexotan; Xionil

> <SALTS>
Bretylium tosylate

$$$$