Mrv1718004021811292D          

 29 32  0  0  0  0            999 V2000
    0.7067    2.5674    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.6947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.5706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -0.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -2.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    2.1868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4648    0.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4015    1.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6794    0.6947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6947    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  0  0  0  0
 11  8  1  1  0  0  0
 12  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <DATABASE_ID>
DBSALT000348

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[H][C@@]12O[C@]1([H])[C@H]1CC(C[C@@H]2[N+]1(C)C)OC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22NO4S2.BrH/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/q+1;/p-1/t11?,12-,13+,16-,17+;

> <INCHI_KEY>
DQHNAVOVODVIMG-RGECMCKFSA-M

> <FORMULA>
C19H22BrNO4S2

> <MOLECULAR_WEIGHT>
472.416

> <EXACT_MASS>
471.017362224

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.858784797739915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S)-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 bromide

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.7572837144717461

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.351075655896624

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301857863020945

> <JCHEM_POLAR_SURFACE_AREA>
59.059999999999995

> <JCHEM_REFRACTIVITY>
109.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S)-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 bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000348

> <NAME>
Tiotropium bromide

> <DRUG_DRUGBANK_ID>
DB01409

> <DRUG_NAME>
Tiotropium

> <CAS_NUMBER>
136310-93-5

> <UNII>
XX112XZP0J

$$$$