
 887109-77-5

 61 65  0  0  0  0  0  0  0  0999 V2000
   10.1146    0.6707    0.9804 C   0  0  0  0  0
    9.2295   -0.2759    0.3907 O   0  0  0  0  0
    8.3926    0.1941   -0.5876 C   0  0  0  0  0
    8.7154    1.2978   -1.3902 C   0  0  0  0  0
    7.8572    1.7169   -2.4089 C   0  0  0  0  0
    6.6648    1.0406   -2.6363 C   0  0  0  0  0
    6.3292   -0.0593   -1.8469 C   0  0  0  0  0
    7.1944   -0.5132   -0.8322 C   0  0  0  0  0
    6.8089   -1.6825    0.0168 C   0  0  0  0  0
    6.9937   -1.6615    1.2279 O   0  0  0  0  0
    6.1011   -2.8218   -0.6630 C   0  0  0  0  0
    5.7970   -4.0306   -0.1459 C   0  0  0  0  0
    6.1983   -4.5220    1.2381 C   0  0  0  0  0
    4.9094   -4.6624    2.0593 C   0  0  0  0  0
    3.9500   -5.6162    1.3365 C   0  0  0  0  0
    4.5607   -6.1637    0.1080 N   0  0  0  0  0
    4.8522   -5.0382   -0.8531 C   0  0  0  0  0
    5.2771   -5.5732   -2.2939 C   0  0  0  0  0
    4.4335   -6.7473   -2.8280 C   0  0  0  0  0
    3.0650   -6.8890   -2.5415 C   0  0  0  0  0
    2.3316   -7.9683   -3.0412 C   0  0  0  0  0
    2.9503   -8.9139   -3.8547 C   0  0  0  0  0
    4.2992   -8.7785   -4.1710 C   0  0  0  0  0
    5.0351   -7.7039   -3.6653 C   0  0  0  0  0
    5.3455   -4.4794   -3.3670 C   0  0  0  0  0
    4.2169   -3.7188   -3.7184 C   0  0  0  0  0
    4.3036   -2.7233   -4.6939 C   0  0  0  0  0
    5.5135   -2.4818   -5.3402 C   0  0  0  0  0
    6.6373   -3.2383   -5.0162 C   0  0  0  0  0
    6.5548   -4.2321   -4.0387 C   0  0  0  0  0
    5.8049   -6.8719    0.4688 C   0  0  0  0  0
    6.8337   -5.9098    1.0703 C   0  0  0  0  0
    9.6106    1.6150    1.2163 H   0  0  0  0  0
   10.9789    0.8415    0.3304 H   0  0  0  0  0
   10.4831    0.2487    1.9203 H   0  0  0  0  0
    9.6430    1.8447   -1.2528 H   0  0  0  0  0
    8.1224    2.5740   -3.0232 H   0  0  0  0  0
    5.9916    1.3704   -3.4231 H   0  0  0  0  0
    5.3716   -0.5392   -2.0280 H   0  0  0  0  0
    5.7607   -2.5968   -1.6621 H   0  0  0  0  0
    6.9095   -3.8759    1.7529 H   0  0  0  0  0
    5.1412   -5.0546    3.0568 H   0  0  0  0  0
    4.4316   -3.6846    2.1960 H   0  0  0  0  0
    3.6629   -6.4378    2.0048 H   0  0  0  0  0
    3.0126   -5.1013    1.0913 H   0  0  0  0  0
    3.8979   -4.5079   -0.9869 H   0  0  0  0  0
    6.2973   -5.9645   -2.1683 H   0  0  0  0  0
    2.5518   -6.1731   -1.9054 H   0  0  0  0  0
    1.2804   -8.0700   -2.7902 H   0  0  0  0  0
    2.3804   -9.7545   -4.2403 H   0  0  0  0  0
    4.7817   -9.5121   -4.8122 H   0  0  0  0  0
    6.0862   -7.6158   -3.9291 H   0  0  0  0  0
    3.2570   -3.9008   -3.2406 H   0  0  0  0  0
    3.4218   -2.1452   -4.9582 H   0  0  0  0  0
    5.5780   -1.7141   -6.1069 H   0  0  0  0  0
    7.5784   -3.0605   -5.5304 H   0  0  0  0  0
    7.4439   -4.8145   -3.8061 H   0  0  0  0  0
    6.2313   -7.3879   -0.3987 H   0  0  0  0  0
    5.5772   -7.6716    1.1854 H   0  0  0  0  0
    7.1697   -6.2890    2.0429 H   0  0  0  0  0
    7.7169   -5.8471    0.4226 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
887109-77-5

>  <PubChem CID>
11539085

>  <Formula>
C29H29NO2

>  <Molecular Weight>
423.556000

>  <IUPAC Name>
(2E)-2-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)-1-(2-methoxyphenyl)ethanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1C(=O)C=C2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <Isomeric SMILES>
COC1=CC=CC=C1C(=O)/C=C/2\C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <InChI Std. ID>
InChI=1S/C29H29NO2/c1-32-27-15-9-8-14-24(27)26(31)20-25-21-16-18-30(19-17-21)29(25)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,20-21,28-29H,16-19H2,1H3/b25-20+

>  <InChI Key>
XBBNZGWNCBWFDK-LKUDQCMESA-N

