Mrv1718003251823032D          

 34 37  0  0  0  0            999 V2000
   -4.0800    1.5329    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.5614    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.0066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3261    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -1.2721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.7291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    0.3301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    0.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 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
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
M  CHG  2   1  -1  12   1
M  END
> <DATABASE_ID>
DBSALT000003

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1

> <INCHI_KEY>
XLAKJQPTOJHYDR-QTQXQZBYSA-M

> <FORMULA>
C26H30BrNO4S2

> <MOLECULAR_WEIGHT>
564.555

> <EXACT_MASS>
563.07996248

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.090806733237635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium bromide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
0.44652562186158723

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3491939949494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.833062546609132

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.3325

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclidinium bromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000003

> <NAME>
Aclidinium bromide

> <DRUG_DRUGBANK_ID>
DB08897

> <DRUG_NAME>
Aclidinium

> <CAS_NUMBER>
320345-99-1

> <UNII>
UQW7UF9N91

$$$$