Mrv1909 01202020162D          

 24 25  0  0  0  0            999 V2000
   -1.2742   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    1.2380    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1534    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    0.4759    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 11 13  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2  11   1  24  -1
M  END
> <DATABASE_ID>
DBSALT002516

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
UCGJZJXOPSNTGZ-UHFFFAOYSA-M

> <FORMULA>
C22H28BrN

> <MOLECULAR_WEIGHT>
386.377

> <EXACT_MASS>
385.140513

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23442429397382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.6954395401949209

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
120.85200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002516

> <NAME>
Prifinium bromide

> <DRUG_DRUGBANK_ID>
DB13254

> <DRUG_NAME>
Prifinium

> <CAS_NUMBER>
4630-95-9

> <UNII>
3B7O9ZC520

$$$$