Mrv0541 04191212142D          

 26 29  0  0  1  0            999 V2000
    4.1207   -4.5812    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.8379   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4119   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -5.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -2.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  4  8  1  1  0  0  0
  9  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 17  1  0  0  0  0
 15 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB00771

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+

> <INCHI_KEY>
HOOSGZJRQIVJSZ-NNBUQUNQSA-N

> <FORMULA>
C22H26NO3

> <MOLECULAR_WEIGHT>
352.4467

> <EXACT_MASS>
352.191268703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999103692111175

> <JCHEM_AVERAGE_POLARIZABILITY>
38.78749095028439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.0832464701384124

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04750383885012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5276218208869565

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.13510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00771

> <SECONDARY_ACCESSION_NUMBERS>
APRD00737

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Clidinium

> <SYNONYMS>
3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane; 3-hydroxy-1-methylquinuclidinium benzilate ester; Bromure de Clidinium; Bromuro de clidinio; Clidinii Bromidum; Clidinium bromid; N-methyl quinuclidinyl benzilate

> <PRODUCTS>
CHLORDIAZEPOXIDE HYDROCHLORIDE and CLIDINIUM BROMIDE; Chlorax; Chlordiazepoxide Clidinium; Chlordiazepoxide HCl and Clidinium Bromide; Chlordiazepoxide Hydrochloride And Clidinium Bromide; Chlordiazepoxide Hydrochloride and Clidinium Bromide; Chlordiazepoxide Hydrochloride/Clidinium Bromide; Chlordiazepoxide hydrochloride and clidinium bromide; Corium Cap; Librax; Not applicable; Nu-chlorax Capsules USP; Pro Chlorax

> <INTERNATIONAL_BRANDS>
Dolibrax; Porsucon; Quarzan; Sedaspa

> <SALTS>
Clidinium Bromide

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