
 Aclidinium

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.4467    0.9440    3.6150 C   0  0  0  0  0
    3.4823    1.3127    4.7503 C   0  0  0  0  0
    2.5847    2.4842    4.2896 N   0  0  0  0  0
    3.4750    3.7272    4.0989 C   0  0  0  0  0
    4.6580    3.3709    3.1975 C   0  0  0  0  0
    4.4246    2.0159    2.5164 C   0  0  0  0  0
    3.0380    2.0003    1.8386 C   0  0  0  0  0
    1.9470    2.0778    2.9356 C   0  0  0  0  0
    2.9491    3.1254    0.9338 O   0  0  0  0  0
    1.7971    3.1898    0.1922 C   0  0  0  0  0
    0.9253    2.3226    0.2775 O   0  0  0  0  0
    1.6970    4.4509   -0.7165 C   0  0  0  0  0
    1.5974    5.7080    0.1546 C   0  0  0  0  0
    0.5225    6.5785    0.2753 C   0  0  0  0  0
    0.7574    7.6518    1.1814 C   0  0  0  0  0
    2.0125    7.5843    1.7389 C   0  0  0  0  0
    2.8892    6.2386    1.1676 S   0  0  0  0  0
    2.7841    4.4333   -1.7759 C   0  0  0  0  0
    3.7261    5.3893   -2.1214 C   0  0  0  0  0
    4.5492    4.9916   -3.2159 C   0  0  0  0  0
    4.1998    3.7559   -3.7034 C   0  0  0  0  0
    2.9139    3.0619   -2.8246 S   0  0  0  0  0
    0.4555    4.4087   -1.4417 O   0  0  0  0  0
    1.4993    2.7363    5.3676 C   0  0  0  0  0
    0.5764    3.9109    5.0304 C   0  0  0  0  0
   -0.5416    4.0700    6.0561 C   0  0  0  0  0
    0.0398    4.4276    7.3070 O   0  0  0  0  0
   -0.8174    5.0384    8.1859 C   0  0  0  0  0
   -0.2122    5.8432    9.1528 C   0  0  0  0  0
   -0.9899    6.5337   10.0838 C   0  0  0  0  0
   -2.3777    6.4116   10.0596 C   0  0  0  0  0
   -2.9858    5.5904    9.1126 C   0  0  0  0  0
   -2.2081    4.8985    8.1808 C   0  0  0  0  0
    4.1744   -0.0320    3.1960 H   0  0  0  0  0
    5.4591    0.8309    4.0222 H   0  0  0  0  0
    4.0184    1.6455    5.6465 H   0  0  0  0  0
    2.8335    0.4688    5.0102 H   0  0  0  0  0
    3.8096    4.0596    5.0875 H   0  0  0  0  0
    2.8563    4.5037    3.6448 H   0  0  0  0  0
    4.8187    4.1617    2.4578 H   0  0  0  0  0
    5.5779    3.3349    3.7948 H   0  0  0  0  0
    5.2122    1.8359    1.7764 H   0  0  0  0  0
    2.9245    1.0775    1.2551 H   0  0  0  0  0
    1.1876    2.8195    2.6952 H   0  0  0  0  0
    1.4729    1.1032    3.0966 H   0  0  0  0  0
   -0.4031    6.4560   -0.2804 H   0  0  0  0  0
    0.0467    8.4399    1.4004 H   0  0  0  0  0
    2.4578    8.2750    2.4433 H   0  0  0  0  0
    3.8284    6.3501   -1.6314 H   0  0  0  0  0
    5.3423    5.5959   -3.6392 H   0  0  0  0  0
    4.6368    3.2280   -4.5408 H   0  0  0  0  0
    0.4736    3.5946   -1.9768 H   0  0  0  0  0
    2.0314    2.9113    6.3096 H   0  0  0  0  0
    0.9275    1.8051    5.4541 H   0  0  0  0  0
    0.1000    3.7821    4.0563 H   0  0  0  0  0
    1.1544    4.8411    5.0027 H   0  0  0  0  0
   -1.0987    3.1314    6.1588 H   0  0  0  0  0
   -1.2138    4.8585    5.6937 H   0  0  0  0  0
    0.8689    5.9490    9.1767 H   0  0  0  0  0
   -0.5148    7.1694   10.8270 H   0  0  0  0  0
   -2.9855    6.9519   10.7819 H   0  0  0  0  0
   -4.0685    5.4879    9.1010 H   0  0  0  0  0
   -2.7184    4.2567    7.4705 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  CHG  1   3   1
M  END

>  <Chemical Name>
Aclidinium

>  <PubChem CID>
11434515

>  <Formula>
C26H30NO4S2+

>  <Molecular Weight>
484.649000

>  <IUPAC Name>
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5

>  <Isomeric SMILES>
C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5

>  <InChI Std. ID>
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/t20?,22-,27?/m0/s1

>  <InChI Key>
ASMXXROZKSBQIH-VITNCHFBSA-N

