
 CHEMBL3115800

 61 62  0  0  0  0  0  0  0  0999 V2000
    1.0367    2.6992   -5.3274 C   0  0  0  0  0
    2.5349    2.4968   -5.1627 C   0  0  0  0  0
    3.1011    3.3954   -4.0644 C   0  0  0  0  0
    4.6081    3.1922   -3.8918 C   0  0  0  0  0
    5.1588    4.1032   -2.7946 C   0  0  0  0  0
    6.6643    3.9137   -2.5933 C   0  0  0  0  0
    7.1849    4.8751   -1.5248 C   0  0  0  0  0
    8.6868    4.7163   -1.2746 C   0  0  0  0  0
    9.1656    5.7767   -0.2824 C   0  0  0  0  0
   10.6254    5.6613    0.0503 C   0  0  0  0  0
   11.5541    6.4934   -0.4449 C   0  0  0  0  0
   12.9025    6.4303   -0.0114 C   0  0  0  0  0
   13.7099    5.3311    0.2093 C   0  0  0  0  0
   15.0292    5.7784    0.4339 C   0  0  0  0  0
   16.2487    5.1095    0.6651 C   0  0  0  0  0
   17.4207    5.8474    0.8478 C   0  0  0  0  0
   17.3889    7.2348    0.8022 C   0  0  0  0  0
   16.1904    7.9171    0.5715 C   0  0  0  0  0
   15.0077    7.1729    0.3773 C   0  0  0  0  0
   13.6759    7.5864    0.1806 N   0  0  0  0  0
   13.2722    8.9474    0.2103 C   0  0  0  0  0
   14.0685    9.8244   -0.1164 O   0  0  0  0  0
   11.9162    9.2792    0.7846 C   0  0  0  0  0
   11.8910    9.1035    2.2999 C   0  0  0  0  0
   10.5322    9.4868    2.8726 C   0  0  0  0  0
   10.5647    9.4619    4.3726 C   0  0  0  0  0
   10.3783    8.4875    5.0807 O   0  0  0  0  0
   10.8762   10.6578    4.9047 O   0  0  0  0  0
    0.6500    2.0468   -6.1164 H   0  0  0  0  0
    0.8082    3.7346   -5.6001 H   0  0  0  0  0
    0.5046    2.4631   -4.4002 H   0  0  0  0  0
    3.0338    2.7122   -6.1146 H   0  0  0  0  0
    2.7318    1.4456   -4.9227 H   0  0  0  0  0
    2.5916    3.1816   -3.1168 H   0  0  0  0  0
    2.8978    4.4453   -4.3092 H   0  0  0  0  0
    5.1195    3.4054   -4.8383 H   0  0  0  0  0
    4.8132    2.1449   -3.6400 H   0  0  0  0  0
    4.6369    3.8977   -1.8518 H   0  0  0  0  0
    4.9530    5.1492   -3.0540 H   0  0  0  0  0
    7.1899    4.0944   -3.5386 H   0  0  0  0  0
    6.8718    2.8787   -2.2968 H   0  0  0  0  0
    6.6426    4.7077   -0.5858 H   0  0  0  0  0
    6.9741    5.9058   -1.8362 H   0  0  0  0  0
    9.2339    4.8192   -2.2199 H   0  0  0  0  0
    8.8942    3.7112   -0.8874 H   0  0  0  0  0
    8.5980    5.6950    0.6529 H   0  0  0  0  0
    8.9494    6.7753   -0.6834 H   0  0  0  0  0
   10.8907    4.9010    0.7827 H   0  0  0  0  0
   11.2716    7.2370   -1.1876 H   0  0  0  0  0
   13.3938    4.2976    0.1416 H   0  0  0  0  0
   16.2806    4.0241    0.7009 H   0  0  0  0  0
   18.3608    5.3322    1.0270 H   0  0  0  0  0
   18.3053    7.8020    0.9497 H   0  0  0  0  0
   16.1911    9.0036    0.5480 H   0  0  0  0  0
   11.0976    8.7532    0.3008 H   0  0  0  0  0
   11.7337   10.3373    0.5511 H   0  0  0  0  0
   12.6776    9.7208    2.7530 H   0  0  0  0  0
   12.1257    8.0675    2.5729 H   0  0  0  0  0
    9.7533    8.7932    2.5354 H   0  0  0  0  0
   10.2250   10.4856    2.5410 H   0  0  0  0  0
   10.8888   10.4972    5.8718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
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 24 58  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
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 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115800

>  <PubChem CID>
68036050

>  <Formula>
C24H33NO3

>  <Molecular Weight>
383.532000

>  <IUPAC Name>
5-oxo-5-[2-[(Z)-undec-1-enyl]indol-1-yl]pentanoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCC=CC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCC/C=C\C1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19-20-14-11-12-16-22(20)25(21)23(26)17-13-18-24(27)28/h10-12,14-16,19H,2-9,13,17-18H2,1H3,(H,27,28)/b15-10-

>  <InChI Key>
APSSTJAWLLAAIE-GDNBJRDFSA-N

