
 CHEMBL516121

 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.2718    1.3346   -2.8856 C   0  0  0  0  0
    1.2131    1.4693   -2.5941 N   0  0  0  0  0
    1.9409    0.1953   -3.0254 C   0  0  0  0  0
    3.3949    0.2616   -2.5600 C   0  0  0  0  0
    3.7921    1.7010   -2.1123 C   0  0  0  0  0
    2.9061    2.0050   -0.8581 C   0  0  0  0  0
    1.4333    1.6814   -1.0999 C   0  0  0  0  0
    3.3066    2.6633   -3.2251 C   0  0  0  0  0
    1.7815    2.6675   -3.3491 C   0  0  0  0  0
    5.3491    1.7793   -1.7606 C   0  0  0  0  0
    6.2900    1.2338   -2.8734 C   0  0  0  0  0
    7.1745    0.1587   -2.6260 C   0  0  0  0  0
    8.0232   -0.3495   -3.6169 C   0  0  0  0  0
    8.0144    0.1964   -4.8916 C   0  0  0  0  0
    7.1606    1.2537   -5.1736 C   0  0  0  0  0
    6.3157    1.7623   -4.1787 C   0  0  0  0  0
    5.7746    3.1603   -1.1935 C   0  0  0  0  0
    5.6705    3.4340    0.1908 C   0  0  0  0  0
    6.0461    4.6670    0.7335 C   0  0  0  0  0
    6.5285    5.6719   -0.0933 C   0  0  0  0  0
    6.6324    5.4423   -1.4589 C   0  0  0  0  0
    6.2612    4.2046   -1.9998 C   0  0  0  0  0
    5.4822    0.8412   -0.6607 O   0  0  0  0  0
   -0.6660    0.4966   -2.3024 H   0  0  0  0  0
   -0.3987    1.1479   -3.9566 H   0  0  0  0  0
   -0.7679    2.2672   -2.5995 H   0  0  0  0  0
    1.4209   -0.6641   -2.5860 H   0  0  0  0  0
    1.8700    0.1330   -4.1181 H   0  0  0  0  0
    4.0287   -0.1020   -3.3768 H   0  0  0  0  0
    3.5340   -0.4463   -1.7319 H   0  0  0  0  0
    2.9848    3.0670   -0.5933 H   0  0  0  0  0
    3.2339    1.4430    0.0239 H   0  0  0  0  0
    0.7862    2.5018   -0.7693 H   0  0  0  0  0
    1.1294    0.7615   -0.5874 H   0  0  0  0  0
    3.6935    2.3499   -4.1985 H   0  0  0  0  0
    3.6501    3.6891   -3.0594 H   0  0  0  0  0
    1.3425    3.5725   -2.9126 H   0  0  0  0  0
    1.4693    2.5931   -4.3971 H   0  0  0  0  0
    7.2252   -0.3240   -1.6525 H   0  0  0  0  0
    8.6942   -1.1740   -3.3847 H   0  0  0  0  0
    8.6774   -0.1940   -5.6598 H   0  0  0  0  0
    7.1605    1.6953   -6.1677 H   0  0  0  0  0
    5.7022    2.6087   -4.4639 H   0  0  0  0  0
    5.2937    2.6829    0.8825 H   0  0  0  0  0
    5.9691    4.8376    1.8053 H   0  0  0  0  0
    6.8307    6.6286    0.3250 H   0  0  0  0  0
    7.0179    6.2239   -2.1097 H   0  0  0  0  0
    6.3846    4.0960   -3.0711 H   0  0  0  0  0
    6.3439    1.0307   -0.2438 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 23  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL516121

>  <PubChem CID>
42625934

>  <Formula>
C21H26NO+

>  <Molecular Weight>
308.445000

>  <IUPAC Name>
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C[N+]12CCC(CC1)(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <Isomeric SMILES>
C[N+]12CCC(CC1)(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

>  <InChI Std. ID>
InChI=1S/C21H26NO/c1-22-15-12-20(13-16-22,14-17-22)21(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,23H,12-17H2,1H3/q+1

>  <InChI Key>
ANXQLTHEITYXMU-UHFFFAOYSA-N

