986
  Mrv0541 02231215092D          

 23 25  0  0  1  0            999 V2000
    3.9683    0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.3172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2783    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00986

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28NO3/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/q+1

> <INCHI_KEY>
InChIKey=ANGKOCUUWGHLCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.879872537584205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.206918767

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H28NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.4080879931384127

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
318.4305

> <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>
101.0809

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00986

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Glycopyrrolate

> <SYNONYMS>
Glycopyrronium bromide

> <BRANDS>
Acpan; Cuvposa; Glycate; Nodapton; Robanul; Robinal; Robinul; Robinul Forte; Tarodyl

$$$$