
 CHEMBL3115782

 51 52  0  0  0  0  0  0  0  0999 V2000
    8.0561    5.2439   -4.6359 C   0  0  0  0  0
    8.6237    3.9877   -3.9928 C   0  0  0  0  0
    7.7368    3.4052   -2.8889 C   0  0  0  0  0
    7.5427    4.3334   -1.6819 C   0  0  0  0  0
    6.6335    3.6784   -0.6339 C   0  0  0  0  0
    6.3957    4.5164    0.6299 C   0  0  0  0  0
    5.6852    5.8133    0.3583 C   0  0  0  0  0
    4.3236    6.0073    0.2064 C   0  0  0  0  0
    4.1025    7.3562   -0.1541 C   0  0  0  0  0
    2.9537    8.0950   -0.5006 C   0  0  0  0  0
    3.0921    9.4006   -0.9814 C   0  0  0  0  0
    4.3533    9.9625   -1.1363 C   0  0  0  0  0
    5.5001    9.2637   -0.7515 C   0  0  0  0  0
    5.3535    7.9724   -0.2075 C   0  0  0  0  0
    6.2863    7.0791    0.3381 N   0  0  0  0  0
    7.5733    7.4010    0.8344 C   0  0  0  0  0
    8.4554    6.5546    0.8351 O   0  0  0  0  0
    7.7029    8.7881    1.4415 C   0  0  0  0  0
    8.7525    8.9177    2.5705 C   0  0  0  0  0
    8.4185    8.0103    3.7595 C   0  0  0  0  0
   10.2045    8.6907    2.1258 C   0  0  0  0  0
   10.6530    9.6845    1.0923 C   0  0  0  0  0
   10.4911    9.5989   -0.1132 O   0  0  0  0  0
   11.2408   10.7686    1.6311 O   0  0  0  0  0
    8.6982    5.5663   -5.4621 H   0  0  0  0  0
    7.9992    6.0706   -3.9224 H   0  0  0  0  0
    7.0544    5.0614   -5.0376 H   0  0  0  0  0
    9.6237    4.1987   -3.5975 H   0  0  0  0  0
    8.7472    3.2268   -4.7738 H   0  0  0  0  0
    8.1910    2.4663   -2.5474 H   0  0  0  0  0
    6.7598    3.1442   -3.3139 H   0  0  0  0  0
    7.0959    5.2765   -2.0110 H   0  0  0  0  0
    8.5176    4.5663   -1.2383 H   0  0  0  0  0
    7.0812    2.7243   -0.3269 H   0  0  0  0  0
    5.6690    3.4352   -1.0972 H   0  0  0  0  0
    7.3303    4.6422    1.1781 H   0  0  0  0  0
    5.7591    3.9249    1.3023 H   0  0  0  0  0
    3.5703    5.2323    0.2748 H   0  0  0  0  0
    1.9679    7.6440   -0.4313 H   0  0  0  0  0
    2.2091    9.9653   -1.2698 H   0  0  0  0  0
    4.4518   10.9577   -1.5648 H   0  0  0  0  0
    6.4753    9.7137   -0.9076 H   0  0  0  0  0
    6.7373    9.0803    1.8742 H   0  0  0  0  0
    7.9450    9.4973    0.6472 H   0  0  0  0  0
    8.6803    9.9533    2.9336 H   0  0  0  0  0
    8.5295    6.9514    3.5065 H   0  0  0  0  0
    7.3917    8.1740    4.1034 H   0  0  0  0  0
    9.0862    8.2211    4.6024 H   0  0  0  0  0
   10.3747    7.6864    1.7282 H   0  0  0  0  0
   10.8788    8.7754    2.9879 H   0  0  0  0  0
   11.4944   11.3123    0.8559 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115782

>  <PubChem CID>
49804577

>  <Formula>
C20H27NO3

>  <Molecular Weight>
329.440000

>  <IUPAC Name>
5-(2-hexylindol-1-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CC(C)CC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC2=CC=CC=C2N1C(=O)CC(C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO3/c1-3-4-5-6-10-17-14-16-9-7-8-11-18(16)21(17)19(22)12-15(2)13-20(23)24/h7-9,11,14-15H,3-6,10,12-13H2,1-2H3,(H,23,24)

>  <InChI Key>
SSYVVEMBSUFIGD-UHFFFAOYSA-N

