
 CHEMBL54068

 61 63  0  0  0  0  0  0  0  0999 V2000
    2.9548    0.1432    3.3129 C   0  0  0  0  0
    2.8157    0.2654    1.9030 O   0  0  0  0  0
    3.3555    1.3829    1.3284 C   0  0  0  0  0
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    4.2042    2.2976    1.9521 C   0  0  0  0  0
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    4.0918    5.6810   -1.4324 C   0  0  0  0  0
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    1.9114    6.4755   -2.2033 C   0  0  0  0  0
    0.4430    6.4746   -2.0645 C   0  0  0  0  0
   -0.1126    6.8085   -1.0264 O   0  0  0  0  0
   -0.2739    6.0636   -3.1521 N   0  0  0  0  0
    0.2277    5.3245   -4.3005 C   0  0  0  0  0
    0.4540    3.8428   -3.9885 C   0  0  0  0  0
    1.0242    3.2036   -5.1292 O   0  0  0  0  0
    1.2768    1.8227   -4.8830 C   0  0  0  0  0
    1.9549    1.2388   -6.0845 C   0  0  0  0  0
    3.3417    1.2395   -6.1938 C   0  0  0  0  0
    4.0228    0.7264   -7.2441 N   0  0  0  0  0
    3.2851    0.2050   -8.2471 C   0  0  0  0  0
    1.9006    0.1728   -8.2478 C   0  0  0  0  0
    1.2278    0.7017   -7.1498 C   0  0  0  0  0
    6.3595    4.9099   -1.0611 C   0  0  0  0  0
    7.1112    3.8147   -1.5040 C   0  0  0  0  0
    8.4922    3.9284   -1.6858 C   0  0  0  0  0
    9.1489    5.1277   -1.4104 C   0  0  0  0  0
    8.4100    6.2260   -0.9730 C   0  0  0  0  0
    7.0250    6.1154   -0.7936 C   0  0  0  0  0
   10.4994    5.1077   -1.6240 O   0  0  0  0  0
   11.2527    6.1275   -0.9797 C   0  0  0  0  0
    2.3959   -0.7434    3.6275 H   0  0  0  0  0
    2.5258    1.0082    3.8296 H   0  0  0  0  0
    4.0020   -0.0067    3.5939 H   0  0  0  0  0
    2.3646    0.8544   -0.5069 H   0  0  0  0  0
    3.2299    2.7921   -1.7667 H   0  0  0  0  0
    5.3577    4.1024    1.7443 H   0  0  0  0  0
    4.5197    2.1745    2.9825 H   0  0  0  0  0
    4.5490    6.4556   -2.0498 H   0  0  0  0  0
    2.1533    5.2368   -0.5237 H   0  0  0  0  0
    2.3332    7.0158   -3.0416 H   0  0  0  0  0
   -1.2722    6.0549   -2.9822 H   0  0  0  0  0
    1.1532    5.7812   -4.6652 H   0  0  0  0  0
   -0.5099    5.4272   -5.1054 H   0  0  0  0  0
   -0.4997    3.3651   -3.7348 H   0  0  0  0  0
    1.1309    3.7313   -3.1346 H   0  0  0  0  0
    0.3321    1.3003   -4.6895 H   0  0  0  0  0
    1.9138    1.7048   -3.9978 H   0  0  0  0  0
    3.9684    1.6652   -5.4143 H   0  0  0  0  0
    3.8550   -0.1961   -9.0802 H   0  0  0  0  0
    1.3586   -0.2512   -9.0854 H   0  0  0  0  0
    0.1412    0.6974   -7.1303 H   0  0  0  0  0
    6.6314    2.8618   -1.7142 H   0  0  0  0  0
    9.0608    3.0692   -2.0335 H   0  0  0  0  0
    8.8776    7.1837   -0.7698 H   0  0  0  0  0
    6.4723    6.9811   -0.4342 H   0  0  0  0  0
   12.3131    5.8997   -1.1244 H   0  0  0  0  0
   11.0585    6.1421    0.0981 H   0  0  0  0  0
   11.0590    7.1060   -1.4295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 26  1  0  0  0
  9 10  2  0  0  0
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 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
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 29 30  1  0  0  0
 29 32  1  0  0  0
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 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54068

>  <PubChem CID>
14547300

>  <Formula>
C27H28N2O4

>  <Molecular Weight>
444.531000

>  <IUPAC Name>
(2E)-5,5-bis(4-methoxyphenyl)-N-[2-(pyridin-3-ylmethoxy)ethyl]penta-2,4-dienamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=CC=CC(=O)NCCOCC2=CN=CC=C2)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=C/C=C/C(=O)NCCOCC2=CN=CC=C2)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C27H28N2O4/c1-31-24-12-8-22(9-13-24)26(23-10-14-25(32-2)15-11-23)6-3-7-27(30)29-17-18-33-20-21-5-4-16-28-19-21/h3-16,19H,17-18,20H2,1-2H3,(H,29,30)/b7-3+

>  <InChI Key>
BXIYWFGTRWBYOM-XVNBXDOJSA-N

