Mrv1572004221603152D          

 27 29  0  0  0  0            999 V2000
   -1.4574   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -2.5393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -0.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -0.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  2  23   1  27  -1
M  END
> <DATABASE_ID>
DBSALT000958

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
GKEGFOKQMZHVOW-UHFFFAOYSA-M

> <FORMULA>
C22H26BrNO3

> <MOLECULAR_WEIGHT>
432.358

> <EXACT_MASS>
431.109607

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57805618368301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium bromide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.0832464701384124

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04750383885012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527621820886957

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.13510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clidinium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000958

> <NAME>
Clidinium Bromide

> <DRUG_DRUGBANK_ID>
DB00771

> <DRUG_NAME>
Clidinium

> <CAS_NUMBER>
3485-62-9

> <UNII>
91ZQW5JF1Z

$$$$