
 ipratropium

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.6920   -1.2836   -2.0820 C   0  0  0  0  0
    4.1670   -1.0051   -0.6677 C   0  0  0  0  0
    4.9703   -1.8163    0.3542 C   0  0  0  0  0
    4.1598    0.5574   -0.3340 N   0  0  0  0  0
    3.6187    0.8521    1.0990 C   0  0  0  0  0
    2.1339    0.4863    0.9931 C   0  0  0  0  0
    1.7408    0.7989   -0.4506 C   0  0  0  0  0
    3.0296    1.2810   -1.1333 C   0  0  0  0  0
    3.1826    2.8035   -1.0107 C   0  0  0  0  0
    3.1879    3.3163    0.4368 C   0  0  0  0  0
    3.7958    2.3395    1.4546 C   0  0  0  0  0
    1.8444    3.5960    0.8778 O   0  0  0  0  0
    1.3206    4.7987    0.4962 C   0  0  0  0  0
    1.8458    5.5322   -0.3352 O   0  0  0  0  0
    0.0239    5.1353    1.2125 C   0  0  0  0  0
   -1.1453    4.8839    0.2526 C   0  0  0  0  0
   -1.2141    3.5248   -0.1802 O   0  0  0  0  0
   -0.0656    4.5454    2.6169 C   0  0  0  0  0
    0.8529    4.9879    3.5904 C   0  0  0  0  0
    0.8246    4.4822    4.8901 C   0  0  0  0  0
   -0.1299    3.5338    5.2461 C   0  0  0  0  0
   -1.0507    3.0914    4.2992 C   0  0  0  0  0
   -1.0179    3.5890    2.9944 C   0  0  0  0  0
    5.5617    1.1185   -0.6001 C   0  0  0  0  0
    4.1621   -0.7128   -2.8478 H   0  0  0  0  0
    4.5554   -2.3436   -2.3253 H   0  0  0  0  0
    5.7636   -1.0790   -2.1742 H   0  0  0  0  0
    3.1305   -1.3474   -0.6256 H   0  0  0  0  0
    6.0221   -1.5215    0.3984 H   0  0  0  0  0
    4.9506   -2.8782    0.0805 H   0  0  0  0  0
    4.5464   -1.7547    1.3588 H   0  0  0  0  0
    4.1607    0.2396    1.8228 H   0  0  0  0  0
    1.5123    1.0245    1.7156 H   0  0  0  0  0
    1.9871   -0.5821    1.1963 H   0  0  0  0  0
    1.3558   -0.1032   -0.9393 H   0  0  0  0  0
    0.9345    1.5382   -0.5059 H   0  0  0  0  0
    3.0843    0.9809   -2.1823 H   0  0  0  0  0
    4.1074    3.1172   -1.5089 H   0  0  0  0  0
    2.3711    3.2732   -1.5788 H   0  0  0  0  0
    3.7617    4.2502    0.4938 H   0  0  0  0  0
    3.3495    2.5140    2.4437 H   0  0  0  0  0
    4.8619    2.5558    1.5811 H   0  0  0  0  0
    0.0504    6.2231    1.3750 H   0  0  0  0  0
   -1.0360    5.5033   -0.6457 H   0  0  0  0  0
   -2.0993    5.1451    0.7260 H   0  0  0  0  0
   -2.0232    3.4507   -0.7221 H   0  0  0  0  0
    1.5999    5.7401    3.3416 H   0  0  0  0  0
    1.5385    4.8386    5.6291 H   0  0  0  0  0
   -0.1638    3.1501    6.2614 H   0  0  0  0  0
   -1.8054    2.3602    4.5817 H   0  0  0  0  0
   -1.7545    3.2152    2.2872 H   0  0  0  0  0
    5.6334    2.1628   -0.2986 H   0  0  0  0  0
    5.7610    1.0613   -1.6722 H   0  0  0  0  0
    6.2890    0.5420   -0.0264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 24  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
M  CHG  1   4   1
M  END

>  <Chemical Name>
ipratropium

>  <PubChem CID>
3746

>  <Formula>
C20H30NO3+

>  <Molecular Weight>
332.464000

>  <IUPAC Name>
(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

>  <Isomeric SMILES>
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1

>  <InChI Key>
OEXHQOGQTVQTAT-UHFFFAOYSA-N

