
 CHEMBL419500

 63 67  0  0  0  0  0  0  0  0999 V2000
    3.5118    2.0031   -2.4222 C   0  0  0  0  0
    4.2302    1.5095   -1.2988 O   0  0  0  0  0
    3.5748    1.5723   -0.0976 C   0  0  0  0  0
    2.6329    2.5577    0.2233 C   0  0  0  0  0
    2.0268    2.5747    1.4826 C   0  0  0  0  0
    2.3527    1.6076    2.4270 C   0  0  0  0  0
    3.2968    0.6291    2.1162 C   0  0  0  0  0
    3.9332    0.6123    0.8602 C   0  0  0  0  0
    4.9737   -0.4467    0.5760 C   0  0  0  0  0
    4.3606   -1.6854    0.0861 N   0  0  0  0  0
    5.3343   -2.7756   -0.1402 C   0  0  0  0  0
    6.0913   -3.1581    1.1682 C   0  0  0  0  0
    5.0861   -3.6739    2.2096 C   0  0  0  0  0
    4.2531   -4.7974    1.5814 C   0  0  0  0  0
    4.8100   -5.2114    0.2757 N   0  0  0  0  0
    4.6090   -4.0908   -0.7058 C   0  0  0  0  0
    5.0032   -4.4163   -2.2238 C   0  0  0  0  0
    4.4300   -5.7102   -2.8788 C   0  0  0  0  0
    4.1826   -5.7815   -4.2680 C   0  0  0  0  0
    3.7083   -6.9486   -4.8832 C   0  0  0  0  0
    3.5067   -8.0992   -4.1362 C   0  0  0  0  0
    3.7796   -8.0794   -2.7766 C   0  0  0  0  0
    4.2377   -6.9049   -2.1650 C   0  0  0  0  0
    4.7243   -3.1731   -3.0966 C   0  0  0  0  0
    3.4131   -2.7049   -3.2958 C   0  0  0  0  0
    3.1631   -1.6262   -4.1447 C   0  0  0  0  0
    4.2183   -0.9962   -4.7997 C   0  0  0  0  0
    5.5247   -1.4393   -4.6047 C   0  0  0  0  0
    5.7781   -2.5228   -3.7614 C   0  0  0  0  0
    6.2405   -5.5360    0.4344 C   0  0  0  0  0
    7.0524   -4.3074    0.8333 C   0  0  0  0  0
    4.0559    1.7045   -3.3216 H   0  0  0  0  0
    3.4700    3.0970   -2.4126 H   0  0  0  0  0
    2.5065    1.5688   -2.4764 H   0  0  0  0  0
    2.3677    3.3378   -0.4806 H   0  0  0  0  0
    1.3015    3.3474    1.7252 H   0  0  0  0  0
    1.8788    1.6165    3.4053 H   0  0  0  0  0
    3.5447   -0.1254    2.8608 H   0  0  0  0  0
    5.5094   -0.6115    1.5179 H   0  0  0  0  0
    5.7221   -0.0745   -0.1347 H   0  0  0  0  0
    3.9047   -1.4624   -0.8008 H   0  0  0  0  0
    6.0835   -2.4324   -0.8642 H   0  0  0  0  0
    6.6776   -2.3266    1.5686 H   0  0  0  0  0
    5.6232   -4.0537    3.0879 H   0  0  0  0  0
    4.4303   -2.8697    2.5607 H   0  0  0  0  0
    4.2186   -5.6581    2.2580 H   0  0  0  0  0
    3.2110   -4.4783    1.4637 H   0  0  0  0  0
    3.5256   -3.9092   -0.7254 H   0  0  0  0  0
    6.0911   -4.5725   -2.2368 H   0  0  0  0  0
    4.3467   -4.9195   -4.9127 H   0  0  0  0  0
    3.5097   -6.9522   -5.9514 H   0  0  0  0  0
    3.1480   -9.0084   -4.6093 H   0  0  0  0  0
    3.6491   -8.9776   -2.1810 H   0  0  0  0  0
    4.4448   -6.9799   -1.1065 H   0  0  0  0  0
    2.5725   -3.2076   -2.8178 H   0  0  0  0  0
    2.1432   -1.2900   -4.3058 H   0  0  0  0  0
    4.0220   -0.1622   -5.4703 H   0  0  0  0  0
    6.3462   -0.9487   -5.1196 H   0  0  0  0  0
    6.8028   -2.8676   -3.6408 H   0  0  0  0  0
    6.6494   -5.9730   -0.4840 H   0  0  0  0  0
    6.3504   -6.3215    1.1941 H   0  0  0  0  0
    7.6802   -4.5415    1.7005 H   0  0  0  0  0
    7.7227   -4.0113    0.0173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419500

>  <PubChem CID>
14986135

>  <Formula>
C28H32N2O

>  <Molecular Weight>
412.577000

>  <IUPAC Name>
(2R,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <Isomeric SMILES>
COC1=CC=CC=C1CN[C@@H]2[C@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28+/m0/s1

>  <InChI Key>
FLNYLINBEZROPL-WUFINQPMSA-N

