
 CHEMBL54029

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.9631    0.4177    3.6836 C   0  0  0  0  0
    2.8560    0.4222    2.2653 O   0  0  0  0  0
    3.3973    1.4972    1.6156 C   0  0  0  0  0
    3.0444    1.6043    0.2690 C   0  0  0  0  0
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    4.3735    3.6232    0.0496 C   0  0  0  0  0
    4.7444    3.4990    1.3937 C   0  0  0  0  0
    4.2580    2.4422    2.1736 C   0  0  0  0  0
    4.9360    4.7219   -0.7771 C   0  0  0  0  0
    4.1344    5.6335   -1.3754 C   0  0  0  0  0
    2.6963    5.7548   -1.2429 C   0  0  0  0  0
    1.9588    6.4947   -2.0835 C   0  0  0  0  0
    0.4935    6.5108   -1.9194 C   0  0  0  0  0
   -0.0396    6.8925   -0.8856 O   0  0  0  0  0
   -0.2432    6.0685   -2.9809 N   0  0  0  0  0
    0.2314    5.3185   -4.1317 C   0  0  0  0  0
    0.4029    3.8371   -3.7973 C   0  0  0  0  0
    0.9817    3.0565   -4.9768 C   0  0  0  0  0
    1.1298    1.5714   -4.6354 C   0  0  0  0  0
    1.7178    0.7921   -5.7776 C   0  0  0  0  0
    3.0914    0.6010   -5.8897 C   0  0  0  0  0
    3.6856   -0.0755   -6.8988 N   0  0  0  0  0
    2.8714   -0.5877   -7.8453 C   0  0  0  0  0
    1.4944   -0.4505   -7.8323 C   0  0  0  0  0
    0.9103    0.2526   -6.7834 C   0  0  0  0  0
    6.3994    4.8332   -1.0379 C   0  0  0  0  0
    7.1242    3.6986   -1.4244 C   0  0  0  0  0
    8.5007    3.7773   -1.6506 C   0  0  0  0  0
    9.1816    4.9824   -1.4765 C   0  0  0  0  0
    8.4704    6.1195   -1.0955 C   0  0  0  0  0
    7.0900    6.0430   -0.8708 C   0  0  0  0  0
   10.5247    4.9283   -1.7260 O   0  0  0  0  0
   11.3101    5.9690   -1.1579 C   0  0  0  0  0
    2.3937   -0.4384    4.0583 H   0  0  0  0  0
    2.5263    1.3238    4.1168 H   0  0  0  0  0
    4.0032    0.2893    3.9999 H   0  0  0  0  0
    2.3856    0.8623   -0.1750 H   0  0  0  0  0
    3.2482    2.7127   -1.5597 H   0  0  0  0  0
    5.4220    4.2219    1.8431 H   0  0  0  0  0
    4.5818    2.3812    3.2071 H   0  0  0  0  0
    4.5881    6.3738   -2.0354 H   0  0  0  0  0
    2.2024    5.2119   -0.4383 H   0  0  0  0  0
    2.3722    7.0474   -2.9156 H   0  0  0  0  0
   -1.2382    6.0624   -2.7879 H   0  0  0  0  0
    1.1739    5.7477   -4.4854 H   0  0  0  0  0
   -0.5132    5.4455   -4.9248 H   0  0  0  0  0
   -0.5687    3.4152   -3.5109 H   0  0  0  0  0
    1.0599    3.7193   -2.9275 H   0  0  0  0  0
    1.9594    3.4751   -5.2479 H   0  0  0  0  0
    0.3321    3.1763   -5.8529 H   0  0  0  0  0
    0.1536    1.1463   -4.3705 H   0  0  0  0  0
    1.7626    1.4494   -3.7466 H   0  0  0  0  0
    3.7793    0.9996   -5.1481 H   0  0  0  0  0
    3.3729   -1.1286   -8.6427 H   0  0  0  0  0
    0.8888   -0.8820   -8.6220 H   0  0  0  0  0
   -0.1688    0.3755   -6.7526 H   0  0  0  0  0
    6.6255    2.7405   -1.5547 H   0  0  0  0  0
    9.0473    2.8876   -1.9526 H   0  0  0  0  0
    8.9567    7.0810   -0.9719 H   0  0  0  0  0
    6.5608    6.9398   -0.5557 H   0  0  0  0  0
   12.3629    5.7170   -1.3170 H   0  0  0  0  0
   11.1444    6.0453   -0.0776 H   0  0  0  0  0
   11.1192    6.9253   -1.6550 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
 10 11  1  0  0  0
 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
 15 44  1  0  0  0
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 18 50  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  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 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54029

>  <PubChem CID>
14347337

>  <Formula>
C28H30N2O3

>  <Molecular Weight>
442.559000

>  <IUPAC Name>
(2E)-5,5-bis(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=CC=CC(=O)NCCCCC2=CN=CC=C2)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=C/C=C/C(=O)NCCCCC2=CN=CC=C2)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C28H30N2O3/c1-32-25-15-11-23(12-16-25)27(24-13-17-26(33-2)18-14-24)9-5-10-28(31)30-20-4-3-7-22-8-6-19-29-21-22/h5-6,8-19,21H,3-4,7,20H2,1-2H3,(H,30,31)/b10-5+

>  <InChI Key>
DHEQLSFAAHXFEP-BJMVGYQFSA-N

