
 CHEMBL462607

 63 63  0  0  0  0  0  0  0  0999 V2000
    4.0172    5.1897    5.6938 C   0  0  0  0  0
    4.6342    6.1421    4.6756 C   0  0  0  0  0
    3.5551    6.7650    3.7782 C   0  0  0  0  0
    4.1601    7.5976    2.7910 O   0  0  0  0  0
    5.3924    7.1984    5.3542 N   0  0  0  0  0
    6.6795    7.1461    5.8117 C   0  0  0  0  0
    7.0838    8.0351    6.5585 O   0  0  0  0  0
    7.5794    6.0232    5.3461 C   0  0  0  0  0
    8.0533    6.2563    3.9145 C   0  0  0  0  0
    8.6170    4.9757    3.2996 C   0  0  0  0  0
    8.9806    5.1984    1.8612 C   0  0  0  0  0
   10.2439    5.3241    1.4272 C   0  0  0  0  0
   10.6273    5.6092    0.0051 C   0  0  0  0  0
   11.0127    7.0507   -0.1512 C   0  0  0  0  0
   12.2791    7.4971   -0.1313 C   0  0  0  0  0
   12.6672    8.9427   -0.2300 C   0  0  0  0  0
   13.0547    9.4810    1.1163 C   0  0  0  0  0
   14.3230    9.6465    1.5257 C   0  0  0  0  0
   14.7156   10.1503    2.8833 C   0  0  0  0  0
   15.1063    9.0117    3.7781 C   0  0  0  0  0
   16.3730    8.6600    4.0539 C   0  0  0  0  0
   16.7459    7.4922    4.9229 C   0  0  0  0  0
   17.1691    6.2933    4.1085 C   0  0  0  0  0
   18.5077    6.1166    3.7329 C   0  0  0  0  0
   18.8844    5.0210    2.9537 C   0  0  0  0  0
   17.9279    4.0955    2.5390 C   0  0  0  0  0
   16.5928    4.2654    2.8996 C   0  0  0  0  0
   16.2141    5.3605    3.6771 C   0  0  0  0  0
    4.7873    4.7343    6.3252 H   0  0  0  0  0
    3.4727    4.3832    5.1920 H   0  0  0  0  0
    3.3195    5.7155    6.3545 H   0  0  0  0  0
    5.3254    5.5803    4.0397 H   0  0  0  0  0
    2.8571    7.3785    4.3577 H   0  0  0  0  0
    2.9841    5.9895    3.2580 H   0  0  0  0  0
    4.8218    8.1456    3.2535 H   0  0  0  0  0
    4.8701    7.9524    5.7898 H   0  0  0  0  0
    7.0473    5.0723    5.4472 H   0  0  0  0  0
    8.4394    5.9652    6.0240 H   0  0  0  0  0
    8.8228    7.0401    3.9169 H   0  0  0  0  0
    7.2381    6.6408    3.2897 H   0  0  0  0  0
    7.8721    4.1722    3.3457 H   0  0  0  0  0
    9.4853    4.6359    3.8770 H   0  0  0  0  0
    8.1562    5.2911    1.1566 H   0  0  0  0  0
   11.0670    5.2561    2.1362 H   0  0  0  0  0
    9.8027    5.3853   -0.6822 H   0  0  0  0  0
   11.4527    4.9461   -0.2801 H   0  0  0  0  0
   10.1922    7.7592   -0.2461 H   0  0  0  0  0
   13.0970    6.7907   -0.0039 H   0  0  0  0  0
   11.8439    9.5479   -0.6281 H   0  0  0  0  0
   13.4921    9.0386   -0.9460 H   0  0  0  0  0
   12.2350    9.7179    1.7919 H   0  0  0  0  0
   15.1420    9.3789    0.8608 H   0  0  0  0  0
   13.8927   10.7025    3.3529 H   0  0  0  0  0
   15.5390   10.8657    2.7711 H   0  0  0  0  0
   14.2846    8.4303    4.1923 H   0  0  0  0  0
   17.1964    9.2237    3.6215 H   0  0  0  0  0
   15.9121    7.2098    5.5788 H   0  0  0  0  0
   17.5575    7.7910    5.5980 H   0  0  0  0  0
   19.2633    6.8353    4.0411 H   0  0  0  0  0
   19.9243    4.8922    2.6658 H   0  0  0  0  0
   18.2219    3.2450    1.9301 H   0  0  0  0  0
   15.8445    3.5493    2.5710 H   0  0  0  0  0
   15.1666    5.4896    3.9402 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  5  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  2  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL462607

>  <PubChem CID>
44563658

>  <Formula>
C25H35NO2

>  <Molecular Weight>
381.560000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-16-phenylhexadeca-5,8,11,14-tetraenamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CO)NC(=O)CCCC=CCC=CCC=CCC=CCC1=CC=CC=C1

>  <Isomeric SMILES>
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C25H35NO2/c1-23(22-27)26-25(28)21-17-12-10-8-6-4-2-3-5-7-9-11-14-18-24-19-15-13-16-20-24/h2,4-5,7-8,10-11,13-16,19-20,23,27H,3,6,9,12,17-18,21-22H2,1H3,(H,26,28)/b4-2-,7-5-,10-8-,14-11-/t23-/m1/s1

>  <InChI Key>
FFQDIJKWWKFNQV-CYKTZUFZSA-N

