
 CHEMBL298512

 46 46  0  0  0  0  0  0  0  0999 V2000
    0.4748   -0.2068    0.2881 C   0  0  0  0  0
    1.9494   -0.3678    0.0306 C   0  0  0  0  0
    2.4496   -1.4778   -0.1589 O   0  0  0  0  0
    2.8301    0.8365    0.0059 C   0  0  0  0  0
    2.3251    2.1194    0.2477 C   0  0  0  0  0
    3.1682    3.2530    0.2228 C   0  0  0  0  0
    4.5438    3.0868   -0.0318 C   0  0  0  0  0
    5.0415    1.8077   -0.2915 C   0  0  0  0  0
    4.1958    0.6976   -0.2660 C   0  0  0  0  0
    4.7926   -0.5111   -0.5183 O   0  0  0  0  0
    5.3003    4.2261   -0.0071 O   0  0  0  0  0
    6.7198    4.1361   -0.1199 C   0  0  0  0  0
    7.1608    4.3057   -1.5744 C   0  0  0  0  0
    6.7295    5.6354   -2.2076 C   0  0  0  0  0
    7.3636    6.8574   -1.5324 C   0  0  0  0  0
    7.0392    8.1613   -2.2594 C   0  0  0  0  0
    5.5680    8.4958   -2.1650 C   0  0  0  0  0
    4.9751    8.6533   -1.0994 O   0  0  0  0  0
    4.9322    8.6091   -3.3792 N   0  0  0  0  0
    3.5284    8.7714   -3.3064 O   0  0  0  0  0
    2.5604    4.6176    0.4912 C   0  0  0  0  0
    1.5592    5.0215   -0.5610 C   0  0  0  0  0
    0.2719    5.3000   -0.3158 C   0  0  0  0  0
    0.0241    0.4358   -0.4721 H   0  0  0  0  0
    0.3079    0.1943    1.2908 H   0  0  0  0  0
   -0.0076   -1.1878    0.2288 H   0  0  0  0  0
    1.2693    2.2726    0.4578 H   0  0  0  0  0
    6.0855    1.6282   -0.5227 H   0  0  0  0  0
    4.1016   -1.2094   -0.4500 H   0  0  0  0  0
    7.1251    3.2204    0.3231 H   0  0  0  0  0
    7.1360    4.9445    0.4901 H   0  0  0  0  0
    6.7293    3.4982   -2.1782 H   0  0  0  0  0
    8.2505    4.2066   -1.6365 H   0  0  0  0  0
    5.6364    5.7158   -2.1844 H   0  0  0  0  0
    7.0194    5.6205   -3.2657 H   0  0  0  0  0
    8.4530    6.7320   -1.5088 H   0  0  0  0  0
    7.0247    6.9316   -0.4935 H   0  0  0  0  0
    7.3610    8.1056   -3.3055 H   0  0  0  0  0
    7.5903    8.9898   -1.7992 H   0  0  0  0  0
    5.2884    8.1728   -4.2214 H   0  0  0  0  0
    3.3683    8.7937   -2.3366 H   0  0  0  0  0
    3.3260    5.3984    0.5376 H   0  0  0  0  0
    2.0970    4.5963    1.4855 H   0  0  0  0  0
    1.9343    5.1034   -1.5804 H   0  0  0  0  0
   -0.1435    5.2503    0.6852 H   0  0  0  0  0
   -0.3939    5.5986   -1.1219 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  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 27  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298512

>  <PubChem CID>
14820090

>  <Formula>
C17H23NO5

>  <Molecular Weight>
321.373000

>  <IUPAC Name>
6-(4-acetyl-5-hydroxy-2-prop-2-enylphenoxy)-N-hydroxyhexanamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCCCC(=O)NO)CC=C

>  <Isomeric SMILES>
CC(=O)C1=CC(=C(C=C1O)OCCCCCC(=O)NO)CC=C

>  <InChI Std. ID>
InChI=1S/C17H23NO5/c1-3-7-13-10-14(12(2)19)15(20)11-16(13)23-9-6-4-5-8-17(21)18-22/h3,10-11,20,22H,1,4-9H2,2H3,(H,18,21)

>  <InChI Key>
DTGNWOISUUXTQC-UHFFFAOYSA-N

