Mrv1652306301718192D          

 16 17  0  0  0  0            999 V2000
   -0.4331    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    2.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224   -0.0949    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    0.9718    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   7   1  16  -1
M  END
> <DATABASE_ID>
DBMET01510

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCC[N+]1(C)C2CC3CC1C(O)C2O3

> <INCHI_IDENTIFIER>
InChI=1S/C12H22NO2.BrH/c1-3-4-5-13(2)9-6-8-7-10(13)12(15-8)11(9)14;/h8-12,14H,3-7H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
AZWYPUVZZMRZQH-UHFFFAOYSA-M

> <FORMULA>
C12H22BrNO2

> <MOLECULAR_WEIGHT>
292.217

> <EXACT_MASS>
291.083392

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.13021091189193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-butyl-4-hydroxy-6-methyl-2-oxa-6-azatricyclo[3.3.1.0^{3,7}]nonan-6-ium bromide

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.4811656584717463

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.135736002352429

> <JCHEM_PKA_STRONGEST_BASIC>
-4.051629072571047

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
69.2859

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-butyl-4-hydroxy-6-methyl-2-oxa-6-azatricyclo[3.3.1.0^{3,7}]nonan-6-ium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01510

> <NAME>
AD12 (Scopolamine Butylbromide)

$$$$