Mrv1572004221603162D          

 20 17  0  0  0  0            999 V2000
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0012    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5707    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18 16  1  0  0  0  0
M  CHG  4  17   1  18   1  19  -1  20  -1
M  END
> <DATABASE_ID>
DBSALT001347

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
HLXQFVXURMXRPU-UHFFFAOYSA-L

> <FORMULA>
C16H38Br2N2

> <MOLECULAR_WEIGHT>
418.302

> <EXACT_MASS>
416.140175

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
35.9267684751618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[10-(trimethylazaniumyl)decyl]azanium dibromide

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-4.87112484494349

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
106.95039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decamethonium dibromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001347

> <NAME>
Decamethonium bromide

> <DRUG_DRUGBANK_ID>
DB01245

> <DRUG_NAME>
Decamethonium

> <CAS_NUMBER>
541-22-0

> <UNII>
55C6RK944K

$$$$