Mrv1572004051602532D          

 33 36  0  0  0  0            999 V2000
    2.4219   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944   -1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778   -1.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2778    0.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1155   -0.7195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8780   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7195    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790   -0.0345    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -3.3285   -2.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    1.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  6  0  0  0
 29 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 32  1  1  0  0  0
 23 33  1  1  0  0  0
M  CHG  2  26   1  30  -1
M  END
> <DATABASE_ID>
DBSALT000883

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[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.ClH/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;1H/q+1;/p-1/t21-,22+,23+;

> <INCHI_KEY>
RVCSYOQWLPPAOA-QKYUOBHYSA-M

> <FORMULA>
C25H30ClNO3

> <MOLECULAR_WEIGHT>
427.97

> <EXACT_MASS>
427.1914215

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95489159250015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.5009602721384119

> <ALOGPS_LOGS>
-6.73

> <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>
124.03829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000883

> <NAME>
Trospium chloride

> <DRUG_DRUGBANK_ID>
DB00209

> <DRUG_NAME>
Trospium

> <CAS_NUMBER>
10405-02-4

> <UNII>
1E6682427E

$$$$