
 CHEMBL53014

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.5270   -1.2445    1.2129 C   0  0  0  0  0
    3.1724    0.0062    1.7944 O   0  0  0  0  0
    3.5793    1.1126    1.1002 C   0  0  0  0  0
    3.7944    1.1591   -0.2763 C   0  0  0  0  0
    4.2284    2.3446   -0.8759 C   0  0  0  0  0
    4.4490    3.4945   -0.1065 C   0  0  0  0  0
    4.1994    3.4542    1.2680 C   0  0  0  0  0
    3.7567    2.2690    1.8639 C   0  0  0  0  0
    4.9732    4.7156   -0.7544 C   0  0  0  0  0
    4.1602    5.6684   -1.2560 C   0  0  0  0  0
    2.7151    5.7034   -1.1708 C   0  0  0  0  0
    1.9681    6.4816   -1.9651 C   0  0  0  0  0
    0.4984    6.4699   -1.7820 C   0  0  0  0  0
    0.0099    6.8621   -0.7338 O   0  0  0  0  0
   -0.1409    5.9520   -2.8879 N   0  0  0  0  0
   -1.5305    5.7750   -3.0482 C   0  0  0  0  0
   -2.4811    6.2700   -2.1599 C   0  0  0  0  0
   -3.8462    6.0281   -2.3671 C   0  0  0  0  0
   -4.3053    5.2886   -3.4689 C   0  0  0  0  0
   -3.3360    4.8169   -4.3696 C   0  0  0  0  0
   -1.9687    5.0576   -4.1634 C   0  0  0  0  0
   -5.7431    5.0123   -3.6600 C   0  0  0  0  0
   -6.2090    3.7819   -4.1319 C   0  0  0  0  0
   -7.5131    3.4575   -4.3223 N   0  0  0  0  0
   -8.4206    4.4052   -4.0155 C   0  0  0  0  0
   -8.0842    5.6577   -3.5360 C   0  0  0  0  0
   -6.7335    5.9602   -3.3632 C   0  0  0  0  0
    6.4209    4.9044   -0.9958 C   0  0  0  0  0
    7.0114    4.3869   -2.1533 C   0  0  0  0  0
    8.3779    4.5556   -2.3797 C   0  0  0  0  0
    9.1722    5.2307   -1.4514 C   0  0  0  0  0
    8.5839    5.7658   -0.3045 C   0  0  0  0  0
    7.2122    5.6018   -0.0763 C   0  0  0  0  0
   10.4949    5.3220   -1.7867 O   0  0  0  0  0
   11.3933    5.5904   -0.7171 C   0  0  0  0  0
    3.3274   -2.0263    1.9521 H   0  0  0  0  0
    4.5948   -1.2826    0.9679 H   0  0  0  0  0
    2.9143   -1.4576    0.3312 H   0  0  0  0  0
    3.6285    0.2937   -0.9086 H   0  0  0  0  0
    4.4019    2.3628   -1.9488 H   0  0  0  0  0
    4.3548    4.3362    1.8839 H   0  0  0  0  0
    3.5691    2.2405    2.9342 H   0  0  0  0  0
    4.6115    6.5108   -1.7832 H   0  0  0  0  0
    2.2303    5.0773   -0.4225 H   0  0  0  0  0
    2.3697    7.1169   -2.7434 H   0  0  0  0  0
    0.4461    5.5797   -3.6231 H   0  0  0  0  0
   -2.1995    6.8520   -1.2878 H   0  0  0  0  0
   -4.5466    6.4157   -1.6293 H   0  0  0  0  0
   -3.6301    4.2519   -5.2519 H   0  0  0  0  0
   -1.2593    4.6570   -4.8840 H   0  0  0  0  0
   -5.5210    2.9740   -4.3691 H   0  0  0  0  0
   -9.4580    4.1226   -4.1688 H   0  0  0  0  0
   -8.8532    6.3854   -3.3019 H   0  0  0  0  0
   -6.4635    6.9489   -2.9998 H   0  0  0  0  0
    6.4146    3.8464   -2.8834 H   0  0  0  0  0
    8.8300    4.1465   -3.2795 H   0  0  0  0  0
    9.1619    6.3227    0.4254 H   0  0  0  0  0
    6.7667    6.0201    0.8233 H   0  0  0  0  0
   12.4117    5.4705   -1.1006 H   0  0  0  0  0
   11.2602    4.8760    0.1028 H   0  0  0  0  0
   11.2896    6.6207   -0.3649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 28  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  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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 16 17  2  0  0  0
 16 21  1  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
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 26 53  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53014

>  <PubChem CID>
14347434

>  <Formula>
C30H26N2O3

>  <Molecular Weight>
462.549000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=CC=CC(=O)NC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=C/C=C/C(=O)NC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C30H26N2O3/c1-34-27-16-10-23(11-17-27)29(24-12-18-28(35-2)19-13-24)6-3-7-30(33)32-26-14-8-22(9-15-26)25-5-4-20-31-21-25/h3-21H,1-2H3,(H,32,33)/b7-3+

>  <InChI Key>
AHPDSBLXHZAIHR-XVNBXDOJSA-N

