Mrv0541 04191212132D          

 21 21  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9509   -0.1194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2473    1.5548    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB00517

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CCCC(CCC)C(=O)O[C@H]1CC2CCC(C1)[N+]2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
QSFKGMJOKUZAJM-UHFFFAOYSA-M

> <FORMULA>
C17H32BrNO2

> <MOLECULAR_WEIGHT>
362.345

> <EXACT_MASS>
361.16164192

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01034726024504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.6658537558050786

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081515659380068

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.2643

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00517

> <SECONDARY_ACCESSION_NUMBERS>
APRD00800

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Anisotropine methylbromide

> <SYNONYMS>
8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide; 8-Methyltropinium bromide 2-propylpentanoate; 8-Methyltropinium bromide 2-propylvalerate; Anisotropine methobromide; Anisotropine methylbromide; endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide; Méthylbromure d'octatropine; Methyloctatropine bromide; Metilbromuro de octatropina; Octatropine methylbromide; Octatropini methylbromidum

> <INTERNATIONAL_BRANDS>
Endovalpin; Lytispasm; Valpin

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