
 CHEMBL3115798

 54 55  0  0  0  0  0  0  0  0999 V2000
    6.9339   -1.8229    6.0652 C   0  0  0  0  0
    6.8042   -1.2591    4.6592 C   0  0  0  0  0
    7.2764    0.1931    4.5917 C   0  0  0  0  0
    7.1372    0.7578    3.1769 C   0  0  0  0  0
    7.6607    2.1926    3.0959 C   0  0  0  0  0
    7.5344    2.7520    1.6776 C   0  0  0  0  0
    8.1443    4.1512    1.5757 C   0  0  0  0  0
    8.0620    4.6916    0.1446 C   0  0  0  0  0
    8.7944    5.9918   -0.0100 C   0  0  0  0  0
    8.1846    7.2225   -0.1718 C   0  0  0  0  0
    9.1678    8.2287   -0.1224 C   0  0  0  0  0
    9.1119    9.6354   -0.2019 C   0  0  0  0  0
   10.2887   10.3820   -0.1151 C   0  0  0  0  0
   11.5105    9.7439    0.0480 C   0  0  0  0  0
   11.5854    8.3501    0.1319 C   0  0  0  0  0
   10.3966    7.5932    0.0551 C   0  0  0  0  0
   10.1820    6.1996    0.0761 N   0  0  0  0  0
   11.2417    5.2585    0.1830 C   0  0  0  0  0
   12.3000    5.5904    0.7114 O   0  0  0  0  0
   11.0718    3.9034   -0.4498 C   0  0  0  0  0
   11.0277    3.9880   -1.9728 C   0  0  0  0  0
   10.9807    2.6020   -2.6038 C   0  0  0  0  0
   11.1056    2.6999   -4.0965 C   0  0  0  0  0
   10.1929    2.8807   -4.8840 O   0  0  0  0  0
   12.3810    2.6158   -4.5165 O   0  0  0  0  0
    6.5993   -2.8647    6.0881 H   0  0  0  0  0
    6.3230   -1.2542    6.7735 H   0  0  0  0  0
    7.9737   -1.7926    6.4061 H   0  0  0  0  0
    5.7580   -1.3268    4.3390 H   0  0  0  0  0
    7.3949   -1.8742    3.9703 H   0  0  0  0  0
    8.3244    0.2517    4.9103 H   0  0  0  0  0
    6.6919    0.8044    5.2899 H   0  0  0  0  0
    6.0841    0.7312    2.8718 H   0  0  0  0  0
    7.6937    0.1258    2.4740 H   0  0  0  0  0
    8.7125    2.2137    3.4065 H   0  0  0  0  0
    7.1048    2.8305    3.7937 H   0  0  0  0  0
    6.4775    2.7865    1.3868 H   0  0  0  0  0
    8.0424    2.0813    0.9739 H   0  0  0  0  0
    9.1850    4.1165    1.9183 H   0  0  0  0  0
    7.6196    4.8340    2.2565 H   0  0  0  0  0
    7.0011    4.8557   -0.0914 H   0  0  0  0  0
    8.3945    3.9640   -0.5993 H   0  0  0  0  0
    7.1174    7.3826   -0.2689 H   0  0  0  0  0
    8.1582   10.1396   -0.3301 H   0  0  0  0  0
   10.2465   11.4662   -0.1767 H   0  0  0  0  0
   12.4237   10.3313    0.1111 H   0  0  0  0  0
   12.5559    7.8771    0.2538 H   0  0  0  0  0
   10.2426    3.3442   -0.0238 H   0  0  0  0  0
   11.9598    3.3211   -0.1655 H   0  0  0  0  0
   11.9105    4.5323   -2.3332 H   0  0  0  0  0
   10.1612    4.5715   -2.3058 H   0  0  0  0  0
   10.0379    2.0944   -2.3704 H   0  0  0  0  0
   11.7838    1.9604   -2.2229 H   0  0  0  0  0
   12.3262    2.7222   -5.4895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115798

>  <PubChem CID>
49800560

>  <Formula>
C21H29NO3

>  <Molecular Weight>
343.467000

>  <IUPAC Name>
5-(2-octylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-12-18-16-17-11-8-9-13-19(17)22(18)20(23)14-10-15-21(24)25/h8-9,11,13,16H,2-7,10,12,14-15H2,1H3,(H,24,25)

>  <InChI Key>
QXXJWYGAEIDKHP-UHFFFAOYSA-N

