Mrv1572004221603132D          

 24 24  0  0  0  0            999 V2000
   -3.1766   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    1.2679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6982   -0.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5359    0.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7016   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    0.3410    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2891   -1.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.8818    2.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -1.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  2  0  0  0  0
 16 20  1  6  0  0  0
 20 17  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 16 24  1  1  0  0  0
M  CHG  2  18   1  21  -1
M  END
> <DATABASE_ID>
CHEM016568

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C(CCC)CCC)[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/t14-,15+,16+;

> <INCHI_KEY>
QSFKGMJOKUZAJM-CNKDKAJDSA-M

> <FORMULA>
C17H32BrNO2

> <MOLECULAR_WEIGHT>
362.352

> <EXACT_MASS>
361.161642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33880912130675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-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_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081515659380068

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.26429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Anisotropine methylbromide

> <CAS>
80-50-2

$$$$