Mrv0541 08221314232D          

 26 27  0  0  0  0            999 V2000
    0.0469    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    2.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    2.5817    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4792    0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
M  CHG  2  22   1  26  -1
M  END
> <DATABASE_ID>
DBSALT000451

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
JRRNZNSGDSFFIR-UHFFFAOYSA-M

> <FORMULA>
C21H26BrNO3

> <MOLECULAR_WEIGHT>
420.34

> <EXACT_MASS>
419.10960635

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999103868136612

> <JCHEM_AVERAGE_POLARIZABILITY>
37.79771017454196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.9746864134717452

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047589145733244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527584507656278

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.39509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000451

> <NAME>
Mepenzolate bromide

> <DRUG_DRUGBANK_ID>
DB04843

> <DRUG_NAME>
Mepenzolate

> <CAS_NUMBER>
76-90-4

> <UNII>
APX8D32IX1

$$$$