
 CHEMBL3115789

 51 52  0  0  0  0  0  0  0  0999 V2000
    5.4265   -1.5588    4.4378 C   0  0  0  0  0
    5.5248   -1.0324    3.0147 C   0  0  0  0  0
    5.9196    0.4438    2.9910 C   0  0  0  0  0
    6.0038    0.9772    1.5595 C   0  0  0  0  0
    6.4431    2.4422    1.5411 C   0  0  0  0  0
    6.5114    2.9898    0.1122 C   0  0  0  0  0
    7.0199    4.4060    0.0927 C   0  0  0  0  0
    6.3087    5.6023    0.1651 C   0  0  0  0  0
    7.2734    6.6652    0.1671 C   0  0  0  0  0
    7.1980    8.0711    0.3078 C   0  0  0  0  0
    8.3565    8.8514    0.2394 C   0  0  0  0  0
    9.5937    8.2548    0.0447 C   0  0  0  0  0
    9.7064    6.8676   -0.0673 C   0  0  0  0  0
    8.5378    6.0874    0.0103 C   0  0  0  0  0
    8.3583    4.7193   -0.0288 N   0  0  0  0  0
    9.4229    3.7462   -0.1731 C   0  0  0  0  0
    4.8461    5.6882    0.2408 C   0  0  0  0  0
    4.1843    4.8673    0.8805 O   0  0  0  0  0
    4.1225    6.7314   -0.5913 C   0  0  0  0  0
    3.7365    6.1489   -1.9478 C   0  0  0  0  0
    3.0095    7.1781   -2.8031 C   0  0  0  0  0
    2.6689    6.6026   -4.1469 C   0  0  0  0  0
    3.3899    6.5918   -5.1291 O   0  0  0  0  0
    1.4520    6.0295   -4.1743 O   0  0  0  0  0
    5.1519   -2.6183    4.4322 H   0  0  0  0  0
    4.6658   -1.0137    5.0057 H   0  0  0  0  0
    6.3831   -1.4585    4.9606 H   0  0  0  0  0
    4.5600   -1.1692    2.5128 H   0  0  0  0  0
    6.2648   -1.6239    2.4632 H   0  0  0  0  0
    6.8886    0.5712    3.4891 H   0  0  0  0  0
    5.1861    1.0304    3.5576 H   0  0  0  0  0
    5.0264    0.8783    1.0721 H   0  0  0  0  0
    6.7165    0.3744    0.9836 H   0  0  0  0  0
    7.4228    2.5325    2.0263 H   0  0  0  0  0
    5.7457    3.0422    2.1385 H   0  0  0  0  0
    5.5183    2.9465   -0.3510 H   0  0  0  0  0
    7.1513    2.3483   -0.5051 H   0  0  0  0  0
    6.2487    8.5655    0.4880 H   0  0  0  0  0
    8.2858    9.9310    0.3450 H   0  0  0  0  0
   10.4880    8.8712   -0.0078 H   0  0  0  0  0
   10.6848    6.4182   -0.2021 H   0  0  0  0  0
   10.3977    4.2212   -0.0562 H   0  0  0  0  0
    9.3444    3.3033   -1.1692 H   0  0  0  0  0
    9.3125    2.9826    0.6001 H   0  0  0  0  0
    4.7314    7.6245   -0.7302 H   0  0  0  0  0
    3.2292    7.0430   -0.0368 H   0  0  0  0  0
    3.1029    5.2636   -1.8086 H   0  0  0  0  0
    4.6344    5.7977   -2.4725 H   0  0  0  0  0
    3.6297    8.0672   -2.9660 H   0  0  0  0  0
    2.0909    7.5239   -2.3150 H   0  0  0  0  0
    1.3726    5.6782   -5.0860 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 17  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  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>
CHEMBL3115789

>  <PubChem CID>
49804580

>  <Formula>
C20H27NO3

>  <Molecular Weight>
329.440000

>  <IUPAC Name>
5-(2-hexyl-1-methylindol-3-yl)-5-oxopentanoic acid

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=CC=CC=C2N1C)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=CC=CC=C2N1C)C(=O)CCCC(=O)O

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

>  <InChI Key>
DTTKEYULZWZNSU-UHFFFAOYSA-N

