941
  Mrv0541 02231215072D          

 40 44  0  0  0  0            999 V2000
    6.5583    7.4543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5004    3.0979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5583    8.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583    6.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    8.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864    5.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3504    7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    9.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543    9.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0034    8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197   10.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970   10.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602    9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5023    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    9.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    7.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    7.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  2  0  0  0  0
 25 33  2  0  0  0  0
 26 34  2  0  0  0  0
 27 35  2  0  0  0  0
 28 36  2  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <DATABASE_ID>
DB00941

> <DATABASE_NAME>
drugbank

> <SMILES>
CC.C[N+](C)(CCCCCC[N+](C)(C)C1C2=C(C=CC=C2)C2=C1C=CC=C2)C1C2=C(C=CC=C2)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2.C2H6/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;1-2/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;1-2H3/q+2;

> <INCHI_KEY>
InChIKey=UUNOBWWOFTYQRY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
60.4582454798638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
532.381749546

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C38H48N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[(9H-fluoren-9-yl)dimethylazaniumyl]hexyl}-N,N-dimethyl-9H-fluoren-9-aminium; ethane

> <JCHEM_LOGP>
-0.28401380361015754

> <JCHEM_MASS>
532.8011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.241712272742802

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.639652281414666

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
184.49359999999982

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(9H-fluoren-9-yldimethylaminio)hexyl]-N,N-dimethyl-9H-fluoren-9-aminium; ethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00941

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hexafluronium

> <SYNONYMS>
Hexafluorenium

> <SALTS>
Hexafluronium bromide

$$$$