1409
  Mrv0541 02231215282D          

 26 30  0  0  1  0            999 V2000
    6.1735    2.7762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5717    0.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    2.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    0.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    3.1320    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2544    1.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4679    2.3214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8254    0.6994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4128    1.4139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
 10  3  1  6  0  0  0
 11  3  1  6  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  8  7  1  6  0  0  0
  9  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB01409

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(C)[C@H]2CC(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/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>
InChIKey=LERNTVKEWCAPOY-KYQOMENCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68883255371598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.099024577

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H22NO4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.7572837144717461

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
392.512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.351075655896624

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301802683317243

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01409

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiotropium

> <BRANDS>
Spiriva

> <SALTS>
Tiotropium bromide

$$$$