Mrv1572004051602522D          

 31 35  0  0  0  0            999 V2000
   -2.0660    1.2111    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.7653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9256    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4237   -0.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.0436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9422    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    1.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  9  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  3  1  0  0  0  0
 16  1  1  0  0  0  0
 17  1  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 21  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  2  0  0  0  0
 12 11  1  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
 28 27  2  0  0  0  0
 26 29  1  0  0  0  0
  5 30  1  1  0  0  0
  4 31  1  6  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB00209

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]21CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+

> <INCHI_KEY>
OYYDSUSKLWTMMQ-JKHIJQBDSA-N

> <FORMULA>
C25H30NO3

> <MOLECULAR_WEIGHT>
392.518

> <EXACT_MASS>
392.22202025

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.248933849648296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8λ⁵-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
-0.5009602721384119

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.049373508646706

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52680402731793

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
124.03830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trospium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00209

> <SECONDARY_ACCESSION_NUMBERS>
APRD00393

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Trospium

> <PRODUCTS>
Accel-trospium; Jamp Trospium; Mar-trospium; Sanctura; Sanctura XR; Trosec; Trospium Chloride; Trospium Chloride ER

> <INTERNATIONAL_BRANDS>
Flotros; Regurin; Spasmex; Spasmolyt; Spasmoplex; Tropez OD

> <SALTS>
Trospium chloride

$$$$