
 CHEMBL3115788

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.2313   -0.9317    4.5572 C   0  0  0  0  0
    4.2945   -0.4092    3.1307 C   0  0  0  0  0
    5.0993    0.8873    3.0449 C   0  0  0  0  0
    5.1481    1.4208    1.6117 C   0  0  0  0  0
    5.9810    2.7006    1.5260 C   0  0  0  0  0
    6.0096    3.2582    0.0997 C   0  0  0  0  0
    6.8578    4.4900    0.0120 C   0  0  0  0  0
    8.2292    4.7233    0.0826 C   0  0  0  0  0
    8.4069    6.1528    0.0231 C   0  0  0  0  0
    9.5322    7.0059    0.0590 C   0  0  0  0  0
    9.3586    8.3919   -0.0277 C   0  0  0  0  0
    8.0849    8.9390   -0.1480 C   0  0  0  0  0
    6.9533    8.1201   -0.1872 C   0  0  0  0  0
    7.1497    6.7357   -0.1021 C   0  0  0  0  0
    6.2363    5.7147   -0.1127 N   0  0  0  0  0
    9.3273    3.7568    0.2317 C   0  0  0  0  0
   10.3714    4.0739    0.8066 O   0  0  0  0  0
    9.2428    2.3765   -0.3884 C   0  0  0  0  0
    9.4639    2.4400   -1.8958 C   0  0  0  0  0
    9.4325    1.0502   -2.5156 C   0  0  0  0  0
    9.7478    1.1149   -3.9804 C   0  0  0  0  0
    8.9487    1.2905   -4.8841 O   0  0  0  0  0
   11.0610    0.9915   -4.2365 O   0  0  0  0  0
    3.6590   -1.8639    4.5945 H   0  0  0  0  0
    3.7446   -0.2078    5.2187 H   0  0  0  0  0
    5.2344   -1.1330    4.9467 H   0  0  0  0  0
    3.2754   -0.2411    2.7638 H   0  0  0  0  0
    4.7494   -1.1721    2.4882 H   0  0  0  0  0
    6.1194    0.7098    3.4068 H   0  0  0  0  0
    4.6508    1.6426    3.7018 H   0  0  0  0  0
    4.1286    1.6194    1.2596 H   0  0  0  0  0
    5.5779    0.6597    0.9494 H   0  0  0  0  0
    7.0006    2.4941    1.8731 H   0  0  0  0  0
    5.5667    3.4553    2.2070 H   0  0  0  0  0
    4.9820    3.4934   -0.2063 H   0  0  0  0  0
    6.3589    2.5067   -0.6146 H   0  0  0  0  0
   10.5325    6.5911    0.1588 H   0  0  0  0  0
   10.2285    9.0428    0.0037 H   0  0  0  0  0
    7.9679   10.0184   -0.2092 H   0  0  0  0  0
    5.9603    8.5494   -0.2786 H   0  0  0  0  0
    5.2372    5.8552   -0.1760 H   0  0  0  0  0
    8.3046    1.8865   -0.1312 H   0  0  0  0  0
   10.0282    1.7620    0.0713 H   0  0  0  0  0
   10.4278    2.9211   -2.1065 H   0  0  0  0  0
    8.7022    3.0720   -2.3682 H   0  0  0  0  0
    8.4444    0.5909   -2.4023 H   0  0  0  0  0
   10.1464    0.3759   -2.0283 H   0  0  0  0  0
   11.1329    1.0770   -5.2106 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  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115788

>  <PubChem CID>
66644000

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=CC=CC=C2N1)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=CC=CC=C2N1)C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25NO3/c1-2-3-4-5-11-16-19(17(21)12-8-13-18(22)23)14-9-6-7-10-15(14)20-16/h6-7,9-10,20H,2-5,8,11-13H2,1H3,(H,22,23)

>  <InChI Key>
IIOVMPGYTVCWDZ-UHFFFAOYSA-N

