
 CHEMBL52425

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.6676    0.0605   -2.7770 C   0  0  0  0  0
    1.9395    0.6338   -1.5665 C   0  0  0  0  0
    2.7920    1.1205   -0.4094 C   0  0  0  0  0
    2.1642    1.6864    0.7188 C   0  0  0  0  0
    2.9328    2.1227    1.8062 C   0  0  0  0  0
    4.3263    2.0261    1.7737 C   0  0  0  0  0
    4.9697    1.5001    0.6535 C   0  0  0  0  0
    4.1958    1.0358   -0.4228 C   0  0  0  0  0
    6.4501    1.3781    0.5356 C   0  0  0  0  0
    6.9281    0.4809   -0.1587 O   0  0  0  0  0
    7.3370    2.3718    1.2384 C   0  0  0  0  0
    5.0428    2.4226    2.8686 O   0  0  0  0  0
    0.7906    1.7325    0.6873 O   0  0  0  0  0
    0.1675    2.6886    1.5437 C   0  0  0  0  0
   -1.3373    2.6870    1.2791 C   0  0  0  0  0
   -2.0328    3.7279    2.1559 C   0  0  0  0  0
   -3.5557    3.6645    2.0361 C   0  0  0  0  0
   -4.2606    4.7702    2.8298 C   0  0  0  0  0
   -4.0247    4.6765    4.3344 C   0  0  0  0  0
   -4.8905    5.9641    5.2196 S   0  0  0  0  0
   -4.3193    7.2386    4.8332 O   0  0  0  0  0
   -6.3145    5.7125    5.1069 O   0  0  0  0  0
   -4.4228    5.6594    6.9064 C   0  0  0  0  0
    1.9440   -0.2431   -3.5406 H   0  0  0  0  0
    3.2570   -0.8221   -2.5072 H   0  0  0  0  0
    3.3368    0.8008   -3.2280 H   0  0  0  0  0
    1.2582   -0.1385   -1.1881 H   0  0  0  0  0
    1.3269    1.4748   -1.9157 H   0  0  0  0  0
    2.4577    2.5221    2.6938 H   0  0  0  0  0
    4.7144    0.6073   -1.2786 H   0  0  0  0  0
    6.8660    3.3573    1.2861 H   0  0  0  0  0
    8.2615    2.4876    0.6639 H   0  0  0  0  0
    7.5830    2.0106    2.2397 H   0  0  0  0  0
    4.4367    2.6680    3.5878 H   0  0  0  0  0
    0.5764    3.6878    1.3486 H   0  0  0  0  0
    0.3303    2.4161    2.5926 H   0  0  0  0  0
   -1.7378    1.6856    1.4806 H   0  0  0  0  0
   -1.5312    2.8850    0.2180 H   0  0  0  0  0
   -1.6832    4.7292    1.8758 H   0  0  0  0  0
   -1.7378    3.5624    3.1980 H   0  0  0  0  0
   -3.9135    2.6849    2.3754 H   0  0  0  0  0
   -3.8408    3.7591    0.9812 H   0  0  0  0  0
   -5.3371    4.7116    2.6273 H   0  0  0  0  0
   -3.9320    5.7496    2.4615 H   0  0  0  0  0
   -2.9660    4.7982    4.5800 H   0  0  0  0  0
   -4.3774    3.7170    4.7252 H   0  0  0  0  0
   -4.7503    4.6572    7.1888 H   0  0  0  0  0
   -4.9118    6.4051    7.5364 H   0  0  0  0  0
   -3.3383    5.7508    6.9930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52425

>  <PubChem CID>
14820105

>  <Formula>
C17H26O5S

>  <Molecular Weight>
342.450000

>  <IUPAC Name>
1-[5-ethyl-2-hydroxy-4-(6-methylsulfonylhexoxy)phenyl]ethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCS(=O)(=O)C

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C17H26O5S/c1-4-14-11-15(13(2)18)16(19)12-17(14)22-9-7-5-6-8-10-23(3,20)21/h11-12,19H,4-10H2,1-3H3

>  <InChI Key>
DDJIPWQIXOKXDB-UHFFFAOYSA-N

