
 CHEMBL3115786

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.8042    5.1460    3.8303 C   0  0  0  0  0
    3.1213    4.9280    4.5594 C   0  0  0  0  0
    4.0152    3.8694    3.9078 C   0  0  0  0  0
    4.4448    4.2406    2.4877 C   0  0  0  0  0
    5.4393    3.2246    1.9127 C   0  0  0  0  0
    5.8042    3.5147    0.4510 C   0  0  0  0  0
    6.5770    4.7968    0.2816 C   0  0  0  0  0
    6.0290    6.0151   -0.0524 C   0  0  0  0  0
    7.0549    6.9727   -0.0761 C   0  0  0  0  0
    8.2622    6.3157    0.2117 C   0  0  0  0  0
    7.9699    4.9463    0.4337 N   0  0  0  0  0
    8.8546    3.8734    0.7623 C   0  0  0  0  0
    8.3881    2.7704    1.0231 O   0  0  0  0  0
   10.3389    4.1529    0.7641 C   0  0  0  0  0
   11.2507    2.9226    0.9983 C   0  0  0  0  0
   11.0798    2.3408    2.4070 C   0  0  0  0  0
   11.0898    1.8598   -0.1010 C   0  0  0  0  0
   12.1073    0.7581    0.0267 C   0  0  0  0  0
   13.3186    0.8933    0.0477 O   0  0  0  0  0
   11.5455   -0.4598    0.1351 O   0  0  0  0  0
    9.4562    7.0754    0.2461 C   0  0  0  0  0
    9.4068    8.4546   -0.0009 C   0  0  0  0  0
    8.2138    9.0986   -0.2773 C   0  0  0  0  0
    7.0329    8.3626   -0.3187 C   0  0  0  0  0
   11.0115    9.4599    0.0510 Br  0  0  0  0  0
    1.1577    5.8106    4.4121 H   0  0  0  0  0
    1.2742    4.2000    3.6819 H   0  0  0  0  0
    1.9610    5.6129    2.8531 H   0  0  0  0  0
    2.9057    4.6151    5.5877 H   0  0  0  0  0
    3.6604    5.8805    4.6250 H   0  0  0  0  0
    3.4937    2.9048    3.8963 H   0  0  0  0  0
    4.9070    3.7406    4.5335 H   0  0  0  0  0
    4.8972    5.2382    2.5059 H   0  0  0  0  0
    3.5673    4.2895    1.8333 H   0  0  0  0  0
    4.9924    2.2238    1.9617 H   0  0  0  0  0
    6.3379    3.2028    2.5398 H   0  0  0  0  0
    4.8770    3.5840   -0.1344 H   0  0  0  0  0
    6.3403    2.6687    0.0099 H   0  0  0  0  0
    4.9763    6.1956   -0.2314 H   0  0  0  0  0
   10.5463    4.8678    1.5654 H   0  0  0  0  0
   10.6104    4.5775   -0.2074 H   0  0  0  0  0
   12.2833    3.2971    0.9463 H   0  0  0  0  0
   10.1098    1.8546    2.5409 H   0  0  0  0  0
   11.1748    3.1262    3.1643 H   0  0  0  0  0
   11.8520    1.5934    2.6176 H   0  0  0  0  0
   11.2231    2.3073   -1.0932 H   0  0  0  0  0
   10.0893    1.4168   -0.0872 H   0  0  0  0  0
   12.3027   -1.0725    0.2369 H   0  0  0  0  0
   10.4222    6.6409    0.4631 H   0  0  0  0  0
    8.1835   10.1693   -0.4607 H   0  0  0  0  0
    6.0905    8.8618   -0.5317 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 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115786

>  <PubChem CID>
76328737

>  <Formula>
C20H26BrNO3

>  <Molecular Weight>
408.336000

>  <IUPAC Name>
5-(6-bromo-2-hexylindol-1-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=C(C=C2)Br

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C20H26BrNO3/c1-3-4-5-6-7-17-12-15-8-9-16(21)13-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)

>  <InChI Key>
YJJINGSBPCSOOB-UHFFFAOYSA-N

