
 CHEMBL3115797

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.3622    4.3533    5.1889 C   0  0  0  0  0
    2.8728    4.3403    5.0172 C   0  0  0  0  0
    3.2722    4.5035    3.5506 C   0  0  0  0  0
    4.7919    4.4676    3.3815 C   0  0  0  0  0
    5.1954    4.6280    1.9144 C   0  0  0  0  0
    6.7137    4.5462    1.7458 C   0  0  0  0  0
    7.1203    4.6676    0.2737 C   0  0  0  0  0
    8.5992    4.5050    0.0783 C   0  0  0  0  0
    9.4611    5.5237   -0.2864 C   0  0  0  0  0
   10.7845    5.0502   -0.2101 C   0  0  0  0  0
   12.0386    5.6528   -0.4376 C   0  0  0  0  0
   13.2067    4.9047   -0.2744 C   0  0  0  0  0
   13.1359    3.5722    0.1092 C   0  0  0  0  0
   11.9011    2.9587    0.3432 C   0  0  0  0  0
   10.7205    3.7155    0.1900 C   0  0  0  0  0
    9.3649    3.3535    0.3238 N   0  0  0  0  0
    8.9489    2.0388    0.6674 C   0  0  0  0  0
    9.6937    1.3206    1.3303 O   0  0  0  0  0
    7.6565    1.5229    0.0964 C   0  0  0  0  0
    7.7730    1.2686   -1.4031 C   0  0  0  0  0
    6.5104    0.6188   -1.9579 C   0  0  0  0  0
    6.7195    0.1931   -3.3816 C   0  0  0  0  0
    6.5737    0.8934   -4.3694 O   0  0  0  0  0
    7.1496   -1.0767   -3.4852 O   0  0  0  0  0
    1.1000    4.2403    6.2455 H   0  0  0  0  0
    0.8976    3.5319    4.6342 H   0  0  0  0  0
    0.9344    5.2953    4.8312 H   0  0  0  0  0
    3.2702    3.3968    5.4092 H   0  0  0  0  0
    3.3099    5.1493    5.6140 H   0  0  0  0  0
    2.8810    5.4534    3.1662 H   0  0  0  0  0
    2.8179    3.7022    2.9552 H   0  0  0  0  0
    5.1791    3.5162    3.7666 H   0  0  0  0  0
    5.2486    5.2670    3.9776 H   0  0  0  0  0
    4.8332    5.5912    1.5352 H   0  0  0  0  0
    4.7180    3.8430    1.3156 H   0  0  0  0  0
    7.0729    3.6027    2.1719 H   0  0  0  0  0
    7.1921    5.3465    2.3252 H   0  0  0  0  0
    6.8313    5.6703   -0.0711 H   0  0  0  0  0
    6.5639    3.9869   -0.3754 H   0  0  0  0  0
    9.1624    6.5339   -0.5364 H   0  0  0  0  0
   12.1000    6.6947   -0.7386 H   0  0  0  0  0
   14.1744    5.3683   -0.4498 H   0  0  0  0  0
   14.0497    2.9949    0.2301 H   0  0  0  0  0
   11.8741    1.9132    0.6376 H   0  0  0  0  0
    6.7996    2.1358    0.3595 H   0  0  0  0  0
    7.4633    0.5636    0.5972 H   0  0  0  0  0
    8.6394    0.6230   -1.5975 H   0  0  0  0  0
    7.9696    2.2046   -1.9399 H   0  0  0  0  0
    5.6633    1.3145   -1.9256 H   0  0  0  0  0
    6.2174   -0.2571   -1.3664 H   0  0  0  0  0
    7.2731   -1.2155   -4.4472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115797

>  <PubChem CID>
49800841

>  <Formula>
C20H27NO3

>  <Molecular Weight>
329.440000

>  <IUPAC Name>
5-(2-heptylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO3/c1-2-3-4-5-6-11-17-15-16-10-7-8-12-18(16)21(17)19(22)13-9-14-20(23)24/h7-8,10,12,15H,2-6,9,11,13-14H2,1H3,(H,23,24)

>  <InChI Key>
QRQSVVCYDAZHRX-UHFFFAOYSA-N

