Mrv1652306031609342D          

 33 37  0  0  0  0            999 V2000
    2.5281   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    3.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    4.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8136    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    2.5519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    3.9431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  5  2  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 31 25  1  0  0  0  0
 32 17  1  0  0  0  0
 32 23  1  0  0  0  0
 33 18  1  0  0  0  0
 33 24  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
CHEM045668

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(C(=O)OC1C[N+]2(CCCOC3=CC=CC=C3)CCC1CC2)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30NO4S2/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/q+1

> <INCHI_KEY>
ASMXXROZKSBQIH-UHFFFAOYSA-N

> <FORMULA>
C26H30NO4S2

> <MOLECULAR_WEIGHT>
484.65

> <EXACT_MASS>
484.161077218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.26809778010685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
0.44652562186158723

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349193994949399

> <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>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
aclidinium

> <CAS>
727649-81-2

$$$$