
 CHEMBL2332558

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.1015   -1.5545   -4.3529 C   0  0  0  0  0
    5.1360   -1.0224   -2.9290 C   0  0  0  0  0
    5.7287    0.3849   -2.8736 C   0  0  0  0  0
    5.7747    0.9175   -1.4401 C   0  0  0  0  0
    6.3662    2.3268   -1.3970 C   0  0  0  0  0
    6.4375    2.8655    0.0342 C   0  0  0  0  0
    7.0243    4.2557    0.0613 C   0  0  0  0  0
    8.4163    4.4321    0.0755 C   0  0  0  0  0
    8.9683    5.7288    0.0296 C   0  0  0  0  0
    8.1182    6.8383   -0.0224 C   0  0  0  0  0
    6.7200    6.6718   -0.0205 C   0  0  0  0  0
    6.1935    5.3757    0.0163 C   0  0  0  0  0
    8.9132    7.9918   -0.0976 N   0  0  0  0  0
   10.2393    7.5802   -0.0704 C   0  0  0  0  0
   10.2962    6.2106    0.0108 C   0  0  0  0  0
    8.4399    9.3230   -0.2004 C   0  0  0  0  0
    7.2382    9.5635   -0.1486 O   0  0  0  0  0
    9.4764   10.3954   -0.4320 C   0  0  0  0  0
    9.8512   10.4756   -1.9099 C   0  0  0  0  0
   10.8594   11.5850   -2.1747 C   0  0  0  0  0
   11.2081   11.6313   -3.6342 C   0  0  0  0  0
   12.0728   10.9721   -4.1864 O   0  0  0  0  0
   10.4138   12.4613   -4.3331 O   0  0  0  0  0
    4.6716   -2.5608   -4.3715 H   0  0  0  0  0
    6.1097   -1.6080   -4.7761 H   0  0  0  0  0
    4.4922   -0.9126   -4.9972 H   0  0  0  0  0
    5.7289   -1.7016   -2.3055 H   0  0  0  0  0
    4.1178   -1.0138   -2.5230 H   0  0  0  0  0
    5.1301    1.0600   -3.4975 H   0  0  0  0  0
    6.7423    0.3727   -3.2929 H   0  0  0  0  0
    6.3779    0.2458   -0.8175 H   0  0  0  0  0
    4.7625    0.9301   -1.0183 H   0  0  0  0  0
    5.7576    2.9980   -2.0165 H   0  0  0  0  0
    7.3701    2.3143   -1.8404 H   0  0  0  0  0
    7.0459    2.2020    0.6616 H   0  0  0  0  0
    5.4373    2.8776    0.4852 H   0  0  0  0  0
    9.0770    3.5693    0.1014 H   0  0  0  0  0
    6.0444    7.5218   -0.0642 H   0  0  0  0  0
    5.1121    5.2531   -0.0038 H   0  0  0  0  0
   11.0551    8.2866   -0.1149 H   0  0  0  0  0
   11.2004    5.6162    0.0411 H   0  0  0  0  0
   10.3462   10.2618    0.2171 H   0  0  0  0  0
    9.0263   11.3471   -0.1208 H   0  0  0  0  0
    8.9469   10.6449   -2.5093 H   0  0  0  0  0
   10.2593    9.5177   -2.2551 H   0  0  0  0  0
   11.7849   11.4211   -1.6107 H   0  0  0  0  0
   10.4710   12.5616   -1.8648 H   0  0  0  0  0
   10.7214   12.3711   -5.2595 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 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  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>
CHEMBL2332558

>  <PubChem CID>
49800564

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

>  <IUPAC Name>
5-(5-hexylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(C=C1)N(C=C2)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(C=C1)N(C=C2)C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25NO3/c1-2-3-4-5-7-15-10-11-17-16(14-15)12-13-20(17)18(21)8-6-9-19(22)23/h10-14H,2-9H2,1H3,(H,22,23)

>  <InChI Key>
PSJMFNQZQTUWBN-UHFFFAOYSA-N

