
 CHEMBL299773

 72 74  0  0  0  0  0  0  0  0999 V2000
    2.9501    6.1721   -3.6064 C   0  0  0  0  0
    3.1000    5.7497   -2.1525 C   0  0  0  0  0
    3.7946    4.3911   -2.0386 C   0  0  0  0  0
    4.0134    3.9267   -0.5841 C   0  0  0  0  0
    2.6961    3.5502    0.1161 C   0  0  0  0  0
    2.8992    3.2842    1.6130 C   0  0  0  0  0
    1.5726    2.9614    2.3045 C   0  0  0  0  0
    1.7517    2.7803    3.7857 C   0  0  0  0  0
    1.6282    3.8547    4.6621 C   0  0  0  0  0
    1.7978    3.7677    6.0004 N   0  0  0  0  0
    2.1099    2.5502    6.4924 C   0  0  0  0  0
    2.2623    1.4187    5.7085 C   0  0  0  0  0
    2.0825    1.5391    4.3337 C   0  0  0  0  0
    4.9155    2.7706   -0.5976 N   0  0  0  0  0
    6.2765    2.7826   -0.4917 C   0  0  0  0  0
    6.9556    1.8412   -0.8790 O   0  0  0  0  0
    6.8791    3.9610    0.1553 C   0  0  0  0  0
    7.6336    4.7954   -0.5721 C   0  0  0  0  0
    8.2454    5.9782    0.0020 C   0  0  0  0  0
    8.7062    7.0648   -0.6585 C   0  0  0  0  0
    8.5135    7.2437   -2.1221 C   0  0  0  0  0
    9.6113    7.5305   -2.9412 C   0  0  0  0  0
    9.4300    7.7829   -4.3043 C   0  0  0  0  0
    8.1521    7.7718   -4.8652 C   0  0  0  0  0
    7.0544    7.4766   -4.0585 C   0  0  0  0  0
    7.2335    7.2247   -2.6940 C   0  0  0  0  0
    8.1021    8.0488   -6.2039 O   0  0  0  0  0
    6.8413    8.4769   -6.7063 C   0  0  0  0  0
    9.3553    8.1159    0.1726 C   0  0  0  0  0
    8.8705    9.4285    0.1370 C   0  0  0  0  0
    9.4905   10.4323    0.8852 C   0  0  0  0  0
   10.6124   10.1481    1.6652 C   0  0  0  0  0
   11.0984    8.8416    1.7122 C   0  0  0  0  0
   10.4757    7.8325    0.9667 C   0  0  0  0  0
   11.1306   11.2202    2.3375 O   0  0  0  0  0
   12.4450   11.0649    2.8584 C   0  0  0  0  0
    2.4743    7.1558   -3.6686 H   0  0  0  0  0
    2.3295    5.4590   -4.1585 H   0  0  0  0  0
    3.9234    6.2330   -4.1017 H   0  0  0  0  0
    2.1052    5.7169   -1.6980 H   0  0  0  0  0
    3.6803    6.5083   -1.6150 H   0  0  0  0  0
    4.7677    4.4577   -2.5436 H   0  0  0  0  0
    3.2192    3.6324   -2.5851 H   0  0  0  0  0
    4.4857    4.7454   -0.0309 H   0  0  0  0  0
    2.2580    2.6627   -0.3579 H   0  0  0  0  0
    1.9688    4.3621    0.0111 H   0  0  0  0  0
    3.3554    4.1674    2.0785 H   0  0  0  0  0
    3.6008    2.4535    1.7573 H   0  0  0  0  0
    1.1344    2.0519    1.8745 H   0  0  0  0  0
    0.8450    3.7625    2.1224 H   0  0  0  0  0
    1.3837    4.8508    4.3024 H   0  0  0  0  0
    2.2408    2.5063    7.5697 H   0  0  0  0  0
    2.5176    0.4658    6.1577 H   0  0  0  0  0
    2.2032    0.6664    3.6969 H   0  0  0  0  0
    4.5861    1.9339   -1.0657 H   0  0  0  0  0
    6.6508    4.1125    1.2019 H   0  0  0  0  0
    7.8040    4.5882   -1.6272 H   0  0  0  0  0
    8.3426    5.9500    1.0888 H   0  0  0  0  0
   10.6151    7.5725   -2.5245 H   0  0  0  0  0
   10.2907    8.0100   -4.9284 H   0  0  0  0  0
    6.0485    7.4352   -4.4597 H   0  0  0  0  0
    6.3609    7.0247   -2.0770 H   0  0  0  0  0
    6.9866    8.8015   -7.7409 H   0  0  0  0  0
    6.4579    9.3322   -6.1389 H   0  0  0  0  0
    6.1195    7.6542   -6.7149 H   0  0  0  0  0
    8.0084    9.6822   -0.4753 H   0  0  0  0  0
    9.1033   11.4474    0.8479 H   0  0  0  0  0
   11.9564    8.5732    2.3194 H   0  0  0  0  0
   10.8819    6.8237    1.0026 H   0  0  0  0  0
   12.7683   12.0371    3.2432 H   0  0  0  0  0
   13.1502   10.7657    2.0750 H   0  0  0  0  0
   12.4566   10.3561    3.6925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 58  1  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
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 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299773

>  <PubChem CID>
22840724

>  <Formula>
C31H36N2O3

>  <Molecular Weight>
484.640000

>  <IUPAC Name>
(2E)-5,5-bis(4-methoxyphenyl)-N-[(4R)-1-pyridin-3-ylheptan-4-yl]penta-2,4-dienamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(CCCC1=CN=CC=C1)NC(=O)C=CC=C(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCC[C@H](CCCC1=CN=CC=C1)NC(=O)/C=C/C=C(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C31H36N2O3/c1-4-8-27(11-5-9-24-10-7-22-32-23-24)33-31(34)13-6-12-30(25-14-18-28(35-2)19-15-25)26-16-20-29(36-3)21-17-26/h6-7,10,12-23,27H,4-5,8-9,11H2,1-3H3,(H,33,34)/b13-6+/t27-/m1/s1

>  <InChI Key>
CGFVIXODNJQCKT-SLQBRAFXSA-N

