
 CHEMBL3115799

 63 64  0  0  0  0  0  0  0  0999 V2000
    0.0594    1.5639    0.1241 C   0  0  0  0  0
    1.5505    1.2663    0.0956 C   0  0  0  0  0
    2.3773    2.5441    0.2328 C   0  0  0  0  0
    3.8782    2.2498    0.1856 C   0  0  0  0  0
    4.6950    3.5272    0.3859 C   0  0  0  0  0
    6.1991    3.2588    0.3017 C   0  0  0  0  0
    6.9968    4.5310    0.5934 C   0  0  0  0  0
    8.5025    4.3102    0.4364 C   0  0  0  0  0
    9.2797    5.5764    0.8034 C   0  0  0  0  0
   10.7780    5.4227    0.5356 C   0  0  0  0  0
   11.5372    6.6953    0.9249 C   0  0  0  0  0
   12.9812    6.6501    0.5239 C   0  0  0  0  0
   14.0404    6.5314    1.4059 C   0  0  0  0  0
   15.2328    6.3868    0.6709 C   0  0  0  0  0
   16.5814    6.2169    1.0449 C   0  0  0  0  0
   17.5646    6.1052    0.0596 C   0  0  0  0  0
   17.2187    6.1615   -1.2824 C   0  0  0  0  0
   15.8854    6.3230   -1.6735 C   0  0  0  0  0
   14.8890    6.4269   -0.6796 C   0  0  0  0  0
   13.4988    6.6307   -0.7834 N   0  0  0  0  0
   12.8307    6.7683   -2.0302 C   0  0  0  0  0
   13.3011    6.2346   -3.0319 O   0  0  0  0  0
   11.6300    7.6715   -2.1061 C   0  0  0  0  0
   12.0216    9.1381   -1.9476 C   0  0  0  0  0
   10.8267   10.0593   -2.1580 C   0  0  0  0  0
   11.2695   11.4929   -2.2030 C   0  0  0  0  0
   11.4249   12.2257   -1.2417 O   0  0  0  0  0
   11.5421   11.9134   -3.4506 O   0  0  0  0  0
   -0.5145    0.6361    0.0376 H   0  0  0  0  0
   -0.2255    2.2183   -0.7059 H   0  0  0  0  0
   -0.2256    2.0536    1.0609 H   0  0  0  0  0
    1.7986    0.7591   -0.8439 H   0  0  0  0  0
    1.7947    0.5765    0.9119 H   0  0  0  0  0
    2.1286    3.0400    1.1790 H   0  0  0  0  0
    2.1159    3.2399   -0.5740 H   0  0  0  0  0
    4.1331    1.7937   -0.7786 H   0  0  0  0  0
    4.1369    1.5243    0.9662 H   0  0  0  0  0
    4.4532    3.9633    1.3629 H   0  0  0  0  0
    4.4145    4.2662   -0.3749 H   0  0  0  0  0
    6.4487    2.8833   -0.6981 H   0  0  0  0  0
    6.4785    2.4791    1.0205 H   0  0  0  0  0
    6.7789    4.8700    1.6136 H   0  0  0  0  0
    6.6754    5.3296   -0.0865 H   0  0  0  0  0
    8.7225    4.0258   -0.5998 H   0  0  0  0  0
    8.8277    3.4814    1.0766 H   0  0  0  0  0
    9.1162    5.8103    1.8625 H   0  0  0  0  0
    8.8941    6.4234    0.2228 H   0  0  0  0  0
   10.9316    5.1836   -0.5230 H   0  0  0  0  0
   11.1729    4.5716    1.1049 H   0  0  0  0  0
   11.4815    6.7947    2.0189 H   0  0  0  0  0
   11.0594    7.6037    0.5482 H   0  0  0  0  0
   13.9544    6.5137    2.4855 H   0  0  0  0  0
   16.8583    6.1751    2.0944 H   0  0  0  0  0
   18.6050    5.9771    0.3467 H   0  0  0  0  0
   17.9898    6.0780   -2.0454 H   0  0  0  0  0
   15.6417    6.3689   -2.7315 H   0  0  0  0  0
   10.8287    7.3673   -1.4386 H   0  0  0  0  0
   11.2076    7.5334   -3.1108 H   0  0  0  0  0
   12.8131    9.3830   -2.6690 H   0  0  0  0  0
   12.4539    9.3185   -0.9562 H   0  0  0  0  0
   10.0972    9.9489   -1.3481 H   0  0  0  0  0
   10.2978    9.8251   -3.0889 H   0  0  0  0  0
   11.8432   12.8393   -3.3370 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  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115799

>  <PubChem CID>
49800558

>  <Formula>
C24H35NO3

>  <Molecular Weight>
385.548000

>  <IUPAC Name>
5-oxo-5-(2-undecylindol-1-yl)pentanoic acid

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H35NO3/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/h11-12,14,16,19H,2-10,13,15,17-18H2,1H3,(H,27,28)

>  <InChI Key>
YQHVPYKXQBRTNN-UHFFFAOYSA-N

