Mrv1652312081619472D          

 28 30  0  0  1  0            999 V2000
   -1.5484    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -0.1503    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2581   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -0.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2581    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.7766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7074    0.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7074   -0.5628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4219   -0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.1033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    1.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1804    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 10  1  1  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   2   1  28  -1
M  END
> <DATABASE_ID>
DBSALT001524

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11-,12-,13+,16-,17+;;

> <INCHI_KEY>
MQLXPRBEAHBZTK-SEINRUQRSA-M

> <FORMULA>
C19H24BrNO5S2

> <MOLECULAR_WEIGHT>
490.43

> <EXACT_MASS>
489.027928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41743812242876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium hydrate bromide

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.7572837144717461

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.351075655896626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301857863020945

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium hydrate bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001524

> <NAME>
Tiotropium bromide monohydrate

> <DRUG_DRUGBANK_ID>
DB01409

> <DRUG_NAME>
Tiotropium

> <CAS_NUMBER>
411207-31-3

> <UNII>
L64SXO195N

$$$$