Mrv1909 07041919232D          

 31 35  0  0  0  0            999 V2000
    0.8111    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -4.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083   -3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5780   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1879   -3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0349   -1.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3643   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612   -3.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -2.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -4.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -2.7142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -1.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 11 23  1  6  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
 16 30  1  1  0  0  0
 17 31  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
DB01409

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22NO4S2/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/q+1/t11-,12-,13+,16-,17+

> <INCHI_KEY>
LERNTVKEWCAPOY-DZZGSBJMSA-N

> <FORMULA>
C19H22NO4S2

> <MOLECULAR_WEIGHT>
392.512

> <EXACT_MASS>
392.099024577

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51997910180742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7R)-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

> <JCHEM_LOGP>
-1.7572837144717461

> <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>
59.06

> <JCHEM_REFRACTIVITY>
109.18199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7R)-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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01409

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiotropium

> <PRODUCTS>
Inspiolto Respimat; Lupin-tiotropium; Spiriva; Spiriva HandiHaler; Spiriva Respimat; Stiolto Respimat; Tiotropium Bromide

> <SALTS>
Tiotropium bromide; Tiotropium bromide monohydrate

$$$$