
 CHEMBL3115793

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.7867   -1.4429    4.7641 C   0  0  0  0  0
    5.7978   -0.9357    3.3308 C   0  0  0  0  0
    6.2117    0.5337    3.2613 C   0  0  0  0  0
    6.2096    1.0470    1.8203 C   0  0  0  0  0
    6.6713    2.5035    1.7519 C   0  0  0  0  0
    6.6461    3.0302    0.3146 C   0  0  0  0  0
    7.1731    4.4361    0.2325 C   0  0  0  0  0
    6.4830    5.6399    0.3308 C   0  0  0  0  0
    7.4456    6.6938    0.2210 C   0  0  0  0  0
    8.6953    6.1019    0.0105 C   0  0  0  0  0
    8.5037    4.7334    0.0183 N   0  0  0  0  0
    9.5513    3.7489   -0.1676 C   0  0  0  0  0
    9.8627    6.8703   -0.1515 C   0  0  0  0  0
    9.7615    8.2618   -0.0744 C   0  0  0  0  0
    8.5334    8.8655    0.1587 C   0  0  0  0  0
    7.3725    8.1028    0.3102 C   0  0  0  0  0
    8.4273   10.7509    0.2805 Br  0  0  0  0  0
    5.0408    5.7524    0.5506 C   0  0  0  0  0
    4.4778    5.0966    1.4259 O   0  0  0  0  0
    4.2234    6.6341   -0.3815 C   0  0  0  0  0
    3.6233    5.8459   -1.5610 C   0  0  0  0  0
    2.6110    4.7971   -1.0816 C   0  0  0  0  0
    2.9580    6.8265   -2.5403 C   0  0  0  0  0
    2.6408    6.1786   -3.8600 C   0  0  0  0  0
    3.4328    5.9551   -4.7595 O   0  0  0  0  0
    1.3517    5.8086   -3.9662 O   0  0  0  0  0
    5.4975   -2.4981    4.7908 H   0  0  0  0  0
    5.0730   -0.8794    5.3736 H   0  0  0  0  0
    6.7771   -1.3504    5.2211 H   0  0  0  0  0
    4.8000   -1.0639    2.8956 H   0  0  0  0  0
    6.4909   -1.5454    2.7394 H   0  0  0  0  0
    7.2130    0.6525    3.6932 H   0  0  0  0  0
    5.5254    1.1387    3.8664 H   0  0  0  0  0
    5.2004    0.9590    1.4003 H   0  0  0  0  0
    6.8720    0.4244    1.2067 H   0  0  0  0  0
    7.6840    2.5830    2.1657 H   0  0  0  0  0
    6.0276    3.1226    2.3884 H   0  0  0  0  0
    5.6195    3.0016   -0.0711 H   0  0  0  0  0
    7.2272    2.3697   -0.3398 H   0  0  0  0  0
   10.5338    4.2090   -0.0517 H   0  0  0  0  0
    9.4495    3.3329   -1.1731 H   0  0  0  0  0
    9.4450    2.9662    0.5867 H   0  0  0  0  0
   10.8307    6.4099   -0.3215 H   0  0  0  0  0
   10.6594    8.8642   -0.1890 H   0  0  0  0  0
    6.4248    8.5924    0.5113 H   0  0  0  0  0
    4.8522    7.4427   -0.7646 H   0  0  0  0  0
    3.4340    7.1116    0.2118 H   0  0  0  0  0
    4.4323    5.3147   -2.0798 H   0  0  0  0  0
    1.7971    5.2623   -0.5153 H   0  0  0  0  0
    3.0854    4.0466   -0.4427 H   0  0  0  0  0
    2.1705    4.2542   -1.9236 H   0  0  0  0  0
    3.6211    7.6724   -2.7603 H   0  0  0  0  0
    2.0447    7.2593   -2.1143 H   0  0  0  0  0
    1.2959    5.3756   -4.8439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  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  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115793

>  <PubChem CID>
76317856

>  <Formula>
C21H28BrNO3

>  <Molecular Weight>
422.363000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Br)C(=O)CC(C)CC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=C(C2=C(N1C)C=CC(=C2)Br)C(=O)CC(C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H28BrNO3/c1-4-5-6-7-8-18-21(19(24)11-14(2)12-20(25)26)16-13-15(22)9-10-17(16)23(18)3/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,25,26)

>  <InChI Key>
HMPBGVWIJQPMFV-UHFFFAOYSA-N

