
 CHEMBL3115783

 54 55  0  0  0  0  0  0  0  0999 V2000
    4.0603   -0.1134    5.5646 C   0  0  0  0  0
    4.0428    0.2447    4.0875 C   0  0  0  0  0
    4.8863    1.4869    3.8005 C   0  0  0  0  0
    4.8350    1.8581    2.3182 C   0  0  0  0  0
    5.7010    3.0827    2.0143 C   0  0  0  0  0
    5.6000    3.4683    0.5361 C   0  0  0  0  0
    6.4366    4.6754    0.2023 C   0  0  0  0  0
    5.9775    5.9578   -0.0807 C   0  0  0  0  0
    7.1077    6.8251   -0.0977 C   0  0  0  0  0
    7.2653    8.2169   -0.2802 C   0  0  0  0  0
    8.5377    8.7921   -0.2111 C   0  0  0  0  0
    9.6523    8.0022    0.0371 C   0  0  0  0  0
    9.5235    6.6232    0.2189 C   0  0  0  0  0
    8.2378    6.0488    0.1541 C   0  0  0  0  0
    7.8342    4.7149    0.2469 N   0  0  0  0  0
    8.7351    3.6453    0.4192 C   0  0  0  0  0
    9.6528    3.7512    1.2256 O   0  0  0  0  0
    8.6071    2.5076   -0.5662 C   0  0  0  0  0
    9.5374    2.6654   -1.7862 C   0  0  0  0  0
   11.0162    2.7315   -1.3866 C   0  0  0  0  0
    9.2986    1.4935   -2.7537 C   0  0  0  0  0
    9.8469    1.7759   -4.1246 C   0  0  0  0  0
    9.3452    2.5079   -4.9607 O   0  0  0  0  0
   11.0144    1.1520   -4.3616 O   0  0  0  0  0
    4.5542    6.3711   -0.2462 C   0  0  0  0  0
    3.4581   -1.0096    5.7441 H   0  0  0  0  0
    3.6471    0.6999    6.1697 H   0  0  0  0  0
    5.0800   -0.3144    5.9082 H   0  0  0  0  0
    3.0070    0.4155    3.7717 H   0  0  0  0  0
    4.4228   -0.6042    3.5070 H   0  0  0  0  0
    5.9253    1.3027    4.0997 H   0  0  0  0  0
    4.5205    2.3281    4.4018 H   0  0  0  0  0
    3.7966    2.0603    2.0284 H   0  0  0  0  0
    5.1795    1.0095    1.7145 H   0  0  0  0  0
    6.7410    2.8647    2.2839 H   0  0  0  0  0
    5.3820    3.9268    2.6388 H   0  0  0  0  0
    4.5488    3.6897    0.3115 H   0  0  0  0  0
    5.8424    2.6158   -0.0989 H   0  0  0  0  0
    6.4020    8.8487   -0.4674 H   0  0  0  0  0
    8.6523    9.8642   -0.3484 H   0  0  0  0  0
   10.6377    8.4590    0.0913 H   0  0  0  0  0
   10.4051    6.0172    0.4108 H   0  0  0  0  0
    7.5892    2.4136   -0.9372 H   0  0  0  0  0
    8.8305    1.5791   -0.0265 H   0  0  0  0  0
    9.2888    3.6071   -2.2936 H   0  0  0  0  0
   11.3113    1.8490   -0.8094 H   0  0  0  0  0
   11.2272    3.6205   -0.7851 H   0  0  0  0  0
   11.6631    2.7922   -2.2675 H   0  0  0  0  0
    8.2266    1.2998   -2.8838 H   0  0  0  0  0
    9.7300    0.5624   -2.3663 H   0  0  0  0  0
   11.2673    1.4476   -5.2615 H   0  0  0  0  0
    4.0481    5.7240   -0.9699 H   0  0  0  0  0
    4.4681    7.3996   -0.6086 H   0  0  0  0  0
    4.0270    6.3034    0.7109 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 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  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
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115783

>  <PubChem CID>
76336045

>  <Formula>
C21H29NO3

>  <Molecular Weight>
343.467000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
IOLXGBRXPNGLCP-UHFFFAOYSA-N

