Mrv1718009121811032D          

 35 36  0  0  0  0            999 V2000
   -0.1502    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751    1.6457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1576    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -1.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -0.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.3458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.0058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1889    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  CHG  2   4   1  33  -1
M  END
> <DATABASE_ID>
DBSALT002800

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC1=CC=C(C=C1)S([O-])(=O)=O.C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO3.C7H8O3S.H2O/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;1-6-2-4-7(5-3-6)11(8,9)10;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1

> <INCHI_KEY>
UOWOLENSDISMPG-UHFFFAOYSA-M

> <FORMULA>
C26H37NO7S

> <MOLECULAR_WEIGHT>
507.64

> <EXACT_MASS>
507.229073709

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
35.841919040413075

> <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 4-methylbenzene-1-sulfonate hydrate

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.4080879931384127

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533272276219833

> <JCHEM_PKA_STRONGEST_BASIC>
-4.315146706381445

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.08090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycopyrrolate hydrate tosylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002800

> <NAME>
Glycopyrronium tosylate

> <DRUG_DRUGBANK_ID>
DB00986

> <DRUG_NAME>
Glycopyrronium

> <CAS_NUMBER>
1624259-25-1

> <UNII>
1PVF6JLU7B

$$$$