
 LR 5182

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.5856    0.7124   -0.6411 C   0  0  0  0  0
    4.0463    1.3092    0.6431 N   0  0  0  0  0
    3.1306    1.6198    1.0899 H   0  0  0  0  0
    4.5218    0.3073    1.6385 C   0  0  0  0  0
    4.7824    2.6150    0.5553 C   0  0  0  0  0
    6.0975    2.5846   -0.2594 C   0  0  0  0  0
    6.5926    4.0420   -0.5369 C   0  0  0  0  0
    6.9420    4.7601    0.7796 C   0  0  0  0  0
    7.9460    3.9213    1.5788 C   0  0  0  0  0
    8.4559    2.7418    0.7191 C   0  0  0  0  0
    7.2505    1.7962    0.4444 C   0  0  0  0  0
    7.6861    0.5031   -0.2424 C   0  0  0  0  0
    8.1266   -0.5711    0.5519 C   0  0  0  0  0
    8.5192   -1.7881   -0.0189 C   0  0  0  0  0
    8.4962   -1.9461   -1.4066 C   0  0  0  0  0
    8.0908   -0.8816   -2.2105 C   0  0  0  0  0
    7.6940    0.3308   -1.6350 C   0  0  0  0  0
    8.9535   -3.4175   -2.1860 Cl  0  0  0  0  0
    9.0073   -3.0555    1.0490 Cl  0  0  0  0  0
    9.0098    3.3224   -0.5928 C   0  0  0  0  0
    7.8798    3.9884   -1.3860 C   0  0  0  0  0
    1.4606    2.1894    1.9721 Cl  0  0  0  0  0
    4.4528    0.3249   -1.1785 H   0  0  0  0  0
    3.0792    1.4864   -1.2214 H   0  0  0  0  0
    2.8911   -0.0999   -0.4147 H   0  0  0  0  0
    5.3399   -0.2626    1.2010 H   0  0  0  0  0
    3.6935   -0.3680    1.8725 H   0  0  0  0  0
    4.8396    0.8297    2.5444 H   0  0  0  0  0
    4.9470    2.9533    1.5839 H   0  0  0  0  0
    4.0838    3.3184    0.0856 H   0  0  0  0  0
    5.8544    2.1508   -1.2343 H   0  0  0  0  0
    5.8240    4.6055   -1.0796 H   0  0  0  0  0
    7.3770    5.7433    0.5606 H   0  0  0  0  0
    6.0452    4.9556    1.3786 H   0  0  0  0  0
    8.7826    4.5519    1.8999 H   0  0  0  0  0
    7.4713    3.5439    2.4936 H   0  0  0  0  0
    9.2490    2.2140    1.2607 H   0  0  0  0  0
    6.8830    1.4970    1.4336 H   0  0  0  0  0
    8.1627   -0.4638    1.6353 H   0  0  0  0  0
    8.0852   -0.9844   -3.2938 H   0  0  0  0  0
    7.4092    1.1341   -2.3083 H   0  0  0  0  0
    9.4959    2.5501   -1.1959 H   0  0  0  0  0
    9.7871    4.0628   -0.3679 H   0  0  0  0  0
    8.1860    5.0006   -1.6784 H   0  0  0  0  0
    7.6985    3.4432   -2.3196 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
M  CHG  2   2   1  22  -1
M  END

>  <Chemical Name>
LR 5182

>  <PubChem CID>
44023

>  <Formula>
C17H24Cl3N

>  <Molecular Weight>
348.736000

>  <IUPAC Name>
[(2R,3S)-3-(3,4-dichlorophenyl)-2-bicyclo[2.2.2]octanyl]methyl-dimethylazanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C[NH+](C)CC1C2CCC(C1C3=CC(=C(C=C3)Cl)Cl)CC2.[Cl-]

>  <Isomeric SMILES>
C[NH+](C)C[C@H]1[C@H](C2CCC1CC2)C3=CC(=C(C=C3)Cl)Cl.[Cl-]

>  <InChI Std. ID>
InChI=1S/C17H23Cl2N.ClH/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13;/h7-9,11-12,14,17H,3-6,10H2,1-2H3;1H/t11?,12?,14-,17-;/m1./s1

>  <InChI Key>
CWRRQXXGIKGNJA-PQTJMFGHSA-N

