Mrv1572004221606132D          

 33 35  0  0  0  0            999 V2000
   -1.0479    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -1.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -0.1487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6478    1.7050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4855    0.7781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0967    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.9753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795    0.7781    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8812    0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.8314   -0.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    2.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    1.4968    0.0000 H   0  0  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
 13 12  1  0  0  0  0
 15 14  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 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  1  0  0  0  0
 26  1  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  1  0  0  0  0
 22 29  1  6  0  0  0
 29 23  1  0  0  0  0
 20 31  1  1  0  0  0
 21 32  1  1  0  0  0
 22 33  1  1  0  0  0
M  CHG  2  26   1  30  -1
M  END
> <DATABASE_ID>
CHEM019890

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[H][C@]12CC[C@]([H])(C[C@@]([H])(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]2(C)CCF

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22+,26?;

> <INCHI_KEY>
FNUZASGZEHGWQM-XDKPLUGXSA-M

> <FORMULA>
C24H29BrFNO3

> <MOLECULAR_WEIGHT>
478.402

> <EXACT_MASS>
477.131485

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.862211058244306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5S)-8-(2-fluoroethyl)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.705767976805079

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.049373509212959

> <JCHEM_PKA_STRONGEST_BASIC>
-4.526804027070249

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
121.0975

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-8-(2-fluoroethyl)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flutropium bromide

> <CAS>
63516-07-4

$$$$