
 CHEMBL2332559

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.0401   -1.5721    4.2859 C   0  0  0  0  0
    5.2075   -1.0373    2.8726 C   0  0  0  0  0
    5.7274    0.3999    2.8761 C   0  0  0  0  0
    5.8958    0.9335    1.4529 C   0  0  0  0  0
    6.4432    2.3618    1.4553 C   0  0  0  0  0
    6.6224    2.8870    0.0298 C   0  0  0  0  0
    7.1989    4.2829    0.0157 C   0  0  0  0  0
    6.3425    5.3951   -0.0377 C   0  0  0  0  0
    6.8962    6.6923   -0.0529 C   0  0  0  0  0
    8.2816    6.8780   -0.0039 C   0  0  0  0  0
    9.1296    5.7561    0.0673 C   0  0  0  0  0
    8.5807    4.4710    0.0755 C   0  0  0  0  0
    8.5251    8.2688   -0.0438 C   0  0  0  0  0
    7.3086    8.9005   -0.1278 C   0  0  0  0  0
    6.2909    7.9557   -0.1321 N   0  0  0  0  0
    4.8993    8.2090   -0.2138 C   0  0  0  0  0
    4.0922    7.2884   -0.1414 O   0  0  0  0  0
    4.4827    9.6411   -0.4470 C   0  0  0  0  0
    4.5755    9.9954   -1.9281 C   0  0  0  0  0
    4.1136   11.4212   -2.1963 C   0  0  0  0  0
    4.2274   11.7354   -3.6599 C   0  0  0  0  0
    5.2220   12.1511   -4.2285 O   0  0  0  0  0
    3.1029   11.4545   -4.3415 O   0  0  0  0  0
    4.6724   -2.6026    4.2601 H   0  0  0  0  0
    4.3223   -0.9690    4.8509 H   0  0  0  0  0
    5.9937   -1.5651    4.8235 H   0  0  0  0  0
    4.2433   -1.0839    2.3533 H   0  0  0  0  0
    5.9031   -1.6833    2.3243 H   0  0  0  0  0
    6.6902    0.4400    3.4001 H   0  0  0  0  0
    5.0315    1.0422    3.4293 H   0  0  0  0  0
    4.9294    0.9105    0.9347 H   0  0  0  0  0
    6.5779    0.2808    0.8946 H   0  0  0  0  0
    7.4038    2.3838    1.9854 H   0  0  0  0  0
    5.7610    3.0177    2.0108 H   0  0  0  0  0
    5.6603    2.8813   -0.4980 H   0  0  0  0  0
    7.2817    2.2204   -0.5408 H   0  0  0  0  0
    5.2662    5.2458   -0.0759 H   0  0  0  0  0
   10.2075    5.8847    0.1086 H   0  0  0  0  0
    9.2478    3.6132    0.1267 H   0  0  0  0  0
    9.4907    8.7577   -0.0222 H   0  0  0  0  0
    7.1022    9.9595   -0.1840 H   0  0  0  0  0
    5.0437   10.3318    0.1889 H   0  0  0  0  0
    3.4391    9.7277   -0.1178 H   0  0  0  0  0
    3.9670    9.2927   -2.5127 H   0  0  0  0  0
    5.6029    9.8685   -2.2902 H   0  0  0  0  0
    4.7250   12.1455   -1.6458 H   0  0  0  0  0
    3.0774   11.5740   -1.8732 H   0  0  0  0  0
    3.3227   11.6675   -5.2729 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 15  1  0  0  0
  9 10  2  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  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 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>
CHEMBL2332559

>  <PubChem CID>
49800839

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

>  <IUPAC Name>
5-(6-hexylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(C=C1)C=CN2C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(C=C1)C=CN2C(=O)CCCC(=O)O

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

>  <InChI Key>
VAHGIDCVRXHWJP-UHFFFAOYSA-N

