
 CHEMBL296600

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.0097    0.5310    3.0447 C   0  0  0  0  0
    4.0273    1.5277    3.5788 C   0  0  0  0  0
    4.2948    2.7014    2.6342 C   0  0  0  0  0
    4.8574    2.2868    1.2636 C   0  0  0  0  0
    5.1552    3.4767    0.3663 C   0  0  0  0  0
    4.2087    4.2990   -0.1310 C   0  0  0  0  0
    2.7788    4.1340   -0.0060 C   0  0  0  0  0
    1.9245    5.1070   -0.3483 C   0  0  0  0  0
    0.4642    4.8821   -0.2623 C   0  0  0  0  0
   -0.0339    3.9257    0.3072 O   0  0  0  0  0
   -0.2351    5.8579   -0.9288 N   0  0  0  0  0
   -1.6859    5.8595   -1.0091 C   0  0  0  0  0
   -2.2554    6.7569    0.0875 C   0  0  0  0  0
   -2.1341    6.3453   -2.3953 C   0  0  0  0  0
   -1.7069    5.3902   -3.5214 C   0  0  0  0  0
   -2.0544    5.9155   -4.9196 C   0  0  0  0  0
   -3.5329    6.0352   -5.1607 C   0  0  0  0  0
   -4.1970    7.2448   -4.9748 C   0  0  0  0  0
   -5.5291    7.4122   -5.1254 N   0  0  0  0  0
   -6.2374    6.3216   -5.4864 C   0  0  0  0  0
   -5.6749    5.0752   -5.7060 C   0  0  0  0  0
   -4.3011    4.9318   -5.5373 C   0  0  0  0  0
    6.5768    3.7717    0.0377 C   0  0  0  0  0
    6.9435    4.1418   -1.2691 C   0  0  0  0  0
    8.2702    4.4416   -1.6013 C   0  0  0  0  0
    9.2660    4.3553   -0.6338 C   0  0  0  0  0
    8.9186    3.9780    0.6645 C   0  0  0  0  0
    7.5897    3.6839    0.9983 C   0  0  0  0  0
   10.5920    4.6283   -0.8264 O   0  0  0  0  0
   11.0331    4.7067   -2.1772 C   0  0  0  0  0
    2.7649   -0.2058    3.8165 H   0  0  0  0  0
    3.4010   -0.0147    2.1812 H   0  0  0  0  0
    2.0823    1.0315    2.7481 H   0  0  0  0  0
    4.9654    1.0088    3.8041 H   0  0  0  0  0
    3.6515    1.9309    4.5275 H   0  0  0  0  0
    4.9973    3.3870    3.1243 H   0  0  0  0  0
    3.3595    3.2599    2.5155 H   0  0  0  0  0
    4.1507    1.6294    0.7427 H   0  0  0  0  0
    5.7554    1.6752    1.4145 H   0  0  0  0  0
    4.5158    5.1777   -0.6987 H   0  0  0  0  0
    2.3915    3.1797    0.3469 H   0  0  0  0  0
    2.2759    6.0690   -0.7012 H   0  0  0  0  0
    0.2591    6.6482   -1.3179 H   0  0  0  0  0
   -2.0538    4.8392   -0.8469 H   0  0  0  0  0
   -1.9185    7.7926   -0.0348 H   0  0  0  0  0
   -1.9287    6.4199    1.0772 H   0  0  0  0  0
   -3.3499    6.7493    0.0703 H   0  0  0  0  0
   -1.7207    7.3432   -2.5921 H   0  0  0  0  0
   -3.2256    6.4405   -2.3928 H   0  0  0  0  0
   -2.1684    4.4079   -3.3614 H   0  0  0  0  0
   -0.6212    5.2387   -3.4841 H   0  0  0  0  0
   -1.6287    5.2388   -5.6719 H   0  0  0  0  0
   -1.5682    6.8850   -5.0865 H   0  0  0  0  0
   -3.6612    8.1408   -4.6725 H   0  0  0  0  0
   -7.3061    6.4805   -5.5965 H   0  0  0  0  0
   -6.2933    4.2337   -5.9968 H   0  0  0  0  0
   -3.8374    3.9613   -5.6949 H   0  0  0  0  0
    6.1942    4.2001   -2.0562 H   0  0  0  0  0
    8.4835    4.7458   -2.6203 H   0  0  0  0  0
    9.6907    3.9091    1.4270 H   0  0  0  0  0
    7.3629    3.4009    2.0228 H   0  0  0  0  0
   12.1174    4.8539   -2.1673 H   0  0  0  0  0
   10.5893    5.5641   -2.6936 H   0  0  0  0  0
   10.8268    3.7733   -2.7123 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 23  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
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 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296600

>  <PubChem CID>
14347409

>  <Formula>
C26H34N2O2

>  <Molecular Weight>
406.570000

>  <IUPAC Name>
(2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]nona-2,4-dienamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CCCC/C(=C\C=C\C(=O)N[C@H](C)CCCC1=CN=CC=C1)/C2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C26H34N2O2/c1-4-5-12-23(24-15-17-25(30-3)18-16-24)13-7-14-26(29)28-21(2)9-6-10-22-11-8-19-27-20-22/h7-8,11,13-21H,4-6,9-10,12H2,1-3H3,(H,28,29)/b14-7+,23-13+/t21-/m1/s1

>  <InChI Key>
BXOSIDBTKAUHJN-CHOYAOEFSA-N

