
 CHEMBL54873

 63 63  0  0  0  0  0  0  0  0999 V2000
   14.1185   -0.5755    8.8717 C   0  0  0  0  0
   13.4366    0.6596    8.3051 C   0  0  0  0  0
   13.3225    0.5888    6.7824 C   0  0  0  0  0
   12.6483    1.8403    6.2182 C   0  0  0  0  0
   12.4903    1.7541    4.6991 C   0  0  0  0  0
   11.8457    3.0222    4.1374 C   0  0  0  0  0
   11.6016    2.9074    2.6318 C   0  0  0  0  0
   11.0276    4.2064    2.0650 C   0  0  0  0  0
   10.6603    4.0580    0.5907 C   0  0  0  0  0
   10.1840    5.3667   -0.0102 C   0  0  0  0  0
    9.0208    5.4956   -0.3970 O   0  0  0  0  0
   11.0951    6.5458   -0.0913 C   0  0  0  0  0
   10.5061    7.8110    0.0615 C   0  0  0  0  0
   11.2757    8.9883    0.0187 C   0  0  0  0  0
   12.6544    8.8847   -0.2173 C   0  0  0  0  0
   13.2519    7.6266   -0.3460 C   0  0  0  0  0
   12.4745    6.4651   -0.2954 C   0  0  0  0  0
   13.0898    5.2575   -0.4637 O   0  0  0  0  0
   13.3901   10.0410   -0.2344 O   0  0  0  0  0
   14.2731   10.1946   -1.3518 C   0  0  0  0  0
   13.5169   10.7005   -2.5815 C   0  0  0  0  0
   14.4512   10.8630   -3.7801 C   0  0  0  0  0
   13.7108   11.3960   -5.0071 C   0  0  0  0  0
   14.6157   11.5052   -6.1578 C   0  0  0  0  0
   15.3377   11.5847   -7.0629 N   0  0  0  0  0
   10.6017   10.3188    0.2706 C   0  0  0  0  0
   10.3917   10.5795    1.7374 C   0  0  0  0  0
   11.0114   11.5428    2.4317 C   0  0  0  0  0
   14.1817   -0.5066    9.9622 H   0  0  0  0  0
   15.1349   -0.6772    8.4783 H   0  0  0  0  0
   13.5598   -1.4826    8.6203 H   0  0  0  0  0
   14.0058    1.5501    8.5959 H   0  0  0  0  0
   12.4383    0.7536    8.7484 H   0  0  0  0  0
   12.7465   -0.3004    6.4988 H   0  0  0  0  0
   14.3215    0.4807    6.3425 H   0  0  0  0  0
   13.2419    2.7252    6.4781 H   0  0  0  0  0
   11.6616    1.9660    6.6807 H   0  0  0  0  0
   11.8757    0.8823    4.4442 H   0  0  0  0  0
   13.4719    1.6057    4.2329 H   0  0  0  0  0
   12.4935    3.8829    4.3437 H   0  0  0  0  0
   10.8916    3.2072    4.6461 H   0  0  0  0  0
   10.9106    2.0786    2.4364 H   0  0  0  0  0
   12.5429    2.6724    2.1200 H   0  0  0  0  0
   11.7577    5.0115    2.2058 H   0  0  0  0  0
   10.1328    4.4982    2.6293 H   0  0  0  0  0
    9.8342    3.3401    0.5023 H   0  0  0  0  0
   11.4728    3.6366   -0.0055 H   0  0  0  0  0
    9.4322    7.8801    0.2365 H   0  0  0  0  0
   14.3280    7.5495   -0.4568 H   0  0  0  0  0
   14.0415    5.3889   -0.6118 H   0  0  0  0  0
   14.8357    9.2830   -1.5774 H   0  0  0  0  0
   15.0158   10.9447   -1.0560 H   0  0  0  0  0
   13.0338   11.6557   -2.3408 H   0  0  0  0  0
   12.7061   10.0068   -2.8342 H   0  0  0  0  0
   14.9096    9.8938   -4.0177 H   0  0  0  0  0
   15.2722   11.5430   -3.5195 H   0  0  0  0  0
   13.2822   12.3794   -4.7842 H   0  0  0  0  0
   12.8781   10.7295   -5.2596 H   0  0  0  0  0
    9.6258   10.3278   -0.2319 H   0  0  0  0  0
   11.1686   11.1331   -0.1963 H   0  0  0  0  0
    9.6776    9.9394    2.2519 H   0  0  0  0  0
   11.7360   12.2037    1.9663 H   0  0  0  0  0
   10.8133   11.6789    3.4905 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  3  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54873

>  <PubChem CID>
14820157

>  <Formula>
C24H35NO3

>  <Molecular Weight>
385.548000

>  <IUPAC Name>
5-(4-decanoyl-5-hydroxy-2-prop-2-enylphenoxy)pentanenitrile

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCC(=O)C1=CC(=C(C=C1O)OCCCCC#N)CC=C

>  <Isomeric SMILES>
CCCCCCCCCC(=O)C1=CC(=C(C=C1O)OCCCCC#N)CC=C

>  <InChI Std. ID>
InChI=1S/C24H35NO3/c1-3-5-6-7-8-9-11-15-22(26)21-18-20(14-4-2)24(19-23(21)27)28-17-13-10-12-16-25/h4,18-19,27H,2-3,5-15,17H2,1H3

>  <InChI Key>
BLHKXAWGQVESIE-UHFFFAOYSA-N

