
 CHEMBL51906

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.7927   -0.2851    0.3023 C   0  0  0  0  0
    2.2908   -0.3395    0.1628 C   0  0  0  0  0
    2.8960   -1.4125    0.1424 O   0  0  0  0  0
    3.0645    0.9300    0.0360 C   0  0  0  0  0
    2.4381    2.1768    0.1500 C   0  0  0  0  0
    3.1690    3.3724    0.0006 C   0  0  0  0  0
    4.5465    3.3075   -0.2700 C   0  0  0  0  0
    5.1820    2.0659   -0.3436 C   0  0  0  0  0
    4.4454    0.8906   -0.1977 C   0  0  0  0  0
    5.1563   -0.2775   -0.2973 O   0  0  0  0  0
    5.2030    4.5008   -0.4127 O   0  0  0  0  0
    6.3398    4.4856   -1.2801 C   0  0  0  0  0
    6.5720    5.9002   -1.8112 C   0  0  0  0  0
    5.3793    6.4014   -2.6378 C   0  0  0  0  0
    5.6317    7.7591   -3.2941 C   0  0  0  0  0
    5.7659    8.8399   -2.3062 C   0  0  0  0  0
    5.8808    9.7178   -1.4971 C   0  0  0  0  0
    2.4498    4.6928    0.1765 C   0  0  0  0  0
    2.4370    5.1368    1.6122 C   0  0  0  0  0
    1.3591    5.1135    2.4073 C   0  0  0  0  0
    0.3521    0.2738   -0.5276 H   0  0  0  0  0
    0.5196    0.1603    1.2622 H   0  0  0  0  0
    0.3920   -1.3029    0.2681 H   0  0  0  0  0
    1.3754    2.2511    0.3651 H   0  0  0  0  0
    6.2532    1.9855   -0.5002 H   0  0  0  0  0
    4.5328   -1.0245   -0.1456 H   0  0  0  0  0
    6.1898    3.8086   -2.1309 H   0  0  0  0  0
    7.2191    4.1636   -0.7106 H   0  0  0  0  0
    7.4796    5.9071   -2.4256 H   0  0  0  0  0
    6.7364    6.5755   -0.9636 H   0  0  0  0  0
    4.4858    6.4617   -2.0051 H   0  0  0  0  0
    5.1608    5.6717   -3.4276 H   0  0  0  0  0
    4.7914    7.9884   -3.9607 H   0  0  0  0  0
    6.5289    7.7102   -3.9218 H   0  0  0  0  0
    5.9859   10.4933   -0.7729 H   0  0  0  0  0
    1.4260    4.5975   -0.2088 H   0  0  0  0  0
    2.9095    5.4732   -0.4400 H   0  0  0  0  0
    3.3804    5.5105    2.0070 H   0  0  0  0  0
    0.3982    4.7496    2.0588 H   0  0  0  0  0
    1.4245    5.4542    3.4363 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  3  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51906

>  <PubChem CID>
14820076

>  <Formula>
C17H20O3

>  <Molecular Weight>
272.344000

>  <IUPAC Name>
1-(4-hex-5-ynoxy-2-hydroxy-5-prop-2-enylphenyl)ethanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H20O3/c1-4-6-7-8-10-20-17-12-16(19)15(13(3)18)11-14(17)9-5-2/h1,5,11-12,19H,2,6-10H2,3H3

>  <InChI Key>
FEPYIDGZBRFLOW-UHFFFAOYSA-N

