Mrv1652306301718142D          

 16 17  0  0  0  0            999 V2000
   -0.8917    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    0.3307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.3724    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  2   9   1  16  -1
M  END
> <DATABASE_ID>
DBMET01508

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCC[N+]1(C)C2CC(O)CC1C1OC21

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

> <INCHI_KEY>
PQWFBJJLAMGVJL-UHFFFAOYSA-M

> <FORMULA>
C12H22BrNO2

> <MOLECULAR_WEIGHT>
292.217

> <EXACT_MASS>
291.083392

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.231715016022953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-butyl-7-hydroxy-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <ALOGPS_LOGP>
-2.07

> <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>
14.847420653364914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8655382062181856

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
69.28590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-7-hydroxy-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01508

> <NAME>
BA 345 Br (Scopolamine Butylbromide)

$$$$