Mrv1718009121811092D          

 24 25  0  0  0  0            999 V2000
   -0.7172   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -0.6085    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0023   -0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -1.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.5891    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.7315   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733    1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 10 12  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  2  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
  3 10  1  0  0  0  0
 23 22  1  0  0  0  0
 21 24  2  0  0  0  0
M  CHG  2   3   1   9  -1
M  END
> <DATABASE_ID>
DBSALT001183

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
VPNYRYCIDCJBOM-UHFFFAOYSA-M

> <FORMULA>
C19H28BrNO3

> <MOLECULAR_WEIGHT>
398.341

> <EXACT_MASS>
397.125257

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25687392267922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy]-1,1-dimethylpyrrolidin-1-ium bromide

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.4080879931384127

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533272276219833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315146706381445

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.08090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycopyrronium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001183

> <NAME>
Glycopyrronium bromide

> <DRUG_DRUGBANK_ID>
DB00986

> <DRUG_NAME>
Glycopyrronium

> <CAS_NUMBER>
51186-83-5

> <UNII>
V92SO9WP2I

$$$$