
 CHEMBL305391

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.3054    1.9286    3.9752 C   0  0  0  0  0
    1.0613    0.5920    4.2857 C   0  0  0  0  0
    1.3522   -0.4075    3.3543 C   0  0  0  0  0
    1.8856   -0.0779    2.0992 C   0  0  0  0  0
    2.1457    1.2684    1.8068 C   0  0  0  0  0
    1.8498    2.2665    2.7376 C   0  0  0  0  0
    2.2106   -1.1544    1.0923 C   0  0  0  0  0
    3.5693   -1.6233    1.2575 N   0  0  0  0  0
    4.5747   -1.1819    0.4399 C   0  0  0  0  0
    4.4104   -0.5269   -0.5769 O   0  0  0  0  0
    5.7979   -1.5829    0.8942 N   0  0  0  0  0
    7.0586   -1.1219    0.2996 C   0  0  0  0  0
    8.0183   -0.5973    1.3795 C   0  0  0  0  0
    7.5128    0.6373    2.0689 C   0  0  0  0  0
    6.7675    0.6830    3.2318 C   0  0  0  0  0
    6.5034    1.9940    3.5228 N   0  0  0  0  0
    7.0839    2.8164    2.5865 C   0  0  0  0  0
    7.0957    4.2137    2.4974 C   0  0  0  0  0
    7.7691    4.7884    1.4158 C   0  0  0  0  0
    8.3993    3.9949    0.4606 C   0  0  0  0  0
    8.3789    2.5990    0.5662 C   0  0  0  0  0
    7.7137    1.9935    1.6523 C   0  0  0  0  0
    7.7122   -2.2759   -0.4906 C   0  0  0  0  0
    8.8953   -2.5855   -0.3699 O   0  0  0  0  0
    6.8779   -2.8758   -1.4140 N   0  0  0  0  0
    7.3262   -3.9251   -2.3088 C   0  0  0  0  0
    7.5581   -3.3977   -3.7250 C   0  0  0  0  0
    8.0901   -4.4973   -4.6495 C   0  0  0  0  0
    8.1994   -4.0709   -6.1182 C   0  0  0  0  0
    9.2013   -2.9405   -6.3513 C   0  0  0  0  0
    9.3077   -2.6472   -7.7771 N   0  0  0  0  0
    1.0704    2.7071    4.6966 H   0  0  0  0  0
    0.6392    0.3285    5.2522 H   0  0  0  0  0
    1.1525   -1.4449    3.6123 H   0  0  0  0  0
    2.5809    1.5444    0.8470 H   0  0  0  0  0
    2.0435    3.3078    2.4928 H   0  0  0  0  0
    2.0394   -0.7905    0.0732 H   0  0  0  0  0
    1.5500   -2.0154    1.2432 H   0  0  0  0  0
    3.8391   -1.8614    2.1983 H   0  0  0  0  0
    5.8382   -2.3517    1.5449 H   0  0  0  0  0
    6.8497   -0.3224   -0.4224 H   0  0  0  0  0
    8.9969   -0.3733    0.9360 H   0  0  0  0  0
    8.1984   -1.3784    2.1306 H   0  0  0  0  0
    6.3942   -0.1052    3.8708 H   0  0  0  0  0
    5.9637    2.3186    4.3127 H   0  0  0  0  0
    6.6036    4.8341    3.2388 H   0  0  0  0  0
    7.7996    5.8712    1.3188 H   0  0  0  0  0
    8.9142    4.4613   -0.3755 H   0  0  0  0  0
    8.8761    1.9922   -0.1845 H   0  0  0  0  0
    5.9456   -2.4875   -1.5308 H   0  0  0  0  0
    6.5486   -4.6959   -2.3123 H   0  0  0  0  0
    8.2453   -4.3761   -1.9186 H   0  0  0  0  0
    8.2655   -2.5615   -3.6888 H   0  0  0  0  0
    6.6164   -3.0010   -4.1237 H   0  0  0  0  0
    7.4214   -5.3658   -4.5975 H   0  0  0  0  0
    9.0715   -4.8348   -4.2943 H   0  0  0  0  0
    7.2089   -3.7738   -6.4855 H   0  0  0  0  0
    8.5004   -4.9493   -6.7045 H   0  0  0  0  0
   10.1870   -3.2188   -5.9632 H   0  0  0  0  0
    8.8806   -2.0306   -5.8355 H   0  0  0  0  0
    9.6718   -3.4620   -8.2693 H   0  0  0  0  0
    9.9897   -1.9025   -7.9170 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL305391

>  <PubChem CID>
44305712

>  <Formula>
C24H31N5O2

>  <Molecular Weight>
421.545000

>  <IUPAC Name>
(2S)-N-(5-aminopentyl)-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCCCCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCCCCCN

>  <InChI Std. ID>
InChI=1S/C24H31N5O2/c25-13-7-2-8-14-26-23(30)22(15-19-17-27-21-12-6-5-11-20(19)21)29-24(31)28-16-18-9-3-1-4-10-18/h1,3-6,9-12,17,22,27H,2,7-8,13-16,25H2,(H,26,30)(H2,28,29,31)/t22-/m0/s1

>  <InChI Key>
CWJHVSDNADCVQK-QFIPXVFZSA-N

