
 CHEMBL51042

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.1826   -4.0693   -1.2142 C   0  0  0  0  0
    2.8130   -3.4818   -1.0099 C   0  0  0  0  0
    1.8106   -4.1958   -1.0118 O   0  0  0  0  0
    2.6609   -2.0083   -0.8300 C   0  0  0  0  0
    1.4518   -1.4345   -1.2389 C   0  0  0  0  0
    1.2112   -0.0498   -1.1224 C   0  0  0  0  0
    2.2033    0.7600   -0.5359 C   0  0  0  0  0
    3.4088    0.1835   -0.1129 C   0  0  0  0  0
    3.6340   -1.1904   -0.2561 C   0  0  0  0  0
    4.8039   -1.7214    0.2119 O   0  0  0  0  0
    1.8946    2.0898   -0.3992 O   0  0  0  0  0
    2.8915    2.9551    0.1480 C   0  0  0  0  0
    2.3358    4.3773    0.1615 C   0  0  0  0  0
    3.3705    5.3736    0.6897 C   0  0  0  0  0
    2.8300    6.7995    0.8412 C   0  0  0  0  0
    2.4424    7.4359   -0.4625 C   0  0  0  0  0
    3.0520    8.5069   -0.9863 C   0  0  0  0  0
   -0.1356    0.5302   -1.5226 C   0  0  0  0  0
   -0.7784   -0.1294   -2.7156 C   0  0  0  0  0
   -1.8116   -0.9786   -2.6442 C   0  0  0  0  0
    4.6398   -4.2982   -0.2489 H   0  0  0  0  0
    4.8168   -3.3958   -1.7969 H   0  0  0  0  0
    4.0866   -4.9969   -1.7886 H   0  0  0  0  0
    0.6822   -2.0850   -1.6536 H   0  0  0  0  0
    4.1794    0.7915    0.3480 H   0  0  0  0  0
    5.3180   -1.0338    0.6678 H   0  0  0  0  0
    3.1265    2.6498    1.1752 H   0  0  0  0  0
    3.7955    2.9238   -0.4710 H   0  0  0  0  0
    1.4289    4.4067    0.7779 H   0  0  0  0  0
    2.0216    4.6452   -0.8540 H   0  0  0  0  0
    4.2467    5.3787    0.0290 H   0  0  0  0  0
    3.7209    5.0363    1.6736 H   0  0  0  0  0
    1.9569    6.7957    1.5041 H   0  0  0  0  0
    3.5952    7.4062    1.3428 H   0  0  0  0  0
    1.5960    7.0059   -0.9934 H   0  0  0  0  0
    3.8917    8.9868   -0.4943 H   0  0  0  0  0
    2.7148    8.9307   -1.9279 H   0  0  0  0  0
   -0.0352    1.5926   -1.7750 H   0  0  0  0  0
   -0.7983    0.4753   -0.6492 H   0  0  0  0  0
   -0.3689    0.1248   -3.6922 H   0  0  0  0  0
   -2.2444   -1.2693   -1.6892 H   0  0  0  0  0
   -2.2322   -1.4250   -3.5392 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  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51042

>  <PubChem CID>
14820070

>  <Formula>
C17H22O3

>  <Molecular Weight>
274.360000

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

>  <XlogP>
4.7

>  <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/C17H22O3/c1-4-6-7-8-10-20-17-12-16(19)15(13(3)18)11-14(17)9-5-2/h4-5,11-12,19H,1-2,6-10H2,3H3

>  <InChI Key>
CWLUBUCNWMDVMK-UHFFFAOYSA-N

