Mrv0541 08261312302D          

 32 35  0  0  0  0            999 V2000
   -1.7454    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9170    0.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6313   -1.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.5261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5216    0.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.6746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2209    0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.4660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.9223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.3473    0.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    1.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.0662    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
 23 11  1  0  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
 28 11  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 16 31  1  1  0  0  0
 17 32  1  1  0  0  0
M  CHG  2  20   1  27  -1
M  END
> <DATABASE_ID>
CHEM017894

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])CC([H])(C[C@@]2([H])[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_AVERAGE_POLARIZABILITY>
39.86710938066852

> <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[3.3.1.0²,⁴]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>
-4.301802683317243

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
109.18199999999999

> <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[3.3.1.0²,⁴]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tiotropium bromide

> <CAS>
136310-93-5

> <TYPES>
Human Neurotoxin

$$$$