
 CHEMBL58851

 57 58  0  0  0  0  0  0  0  0999 V2000
    3.6181    4.2339   -4.6632 C   0  0  0  0  0
    2.9384    4.4969   -3.3211 C   0  0  0  0  0
    1.4466    4.1976   -3.4275 C   0  0  0  0  0
    3.4631    3.6431   -2.2838 O   0  0  0  0  0
    4.7052    3.9419   -1.8412 C   0  0  0  0  0
    5.4360    4.8078   -2.3031 O   0  0  0  0  0
    5.0281    3.1423   -0.7924 N   0  0  0  0  0
    6.3559    3.0976   -0.1648 C   0  0  0  0  0
    7.4611    2.7252   -1.1664 C   0  0  0  0  0
    8.8265    2.5235   -0.5808 C   0  0  0  0  0
    9.9553    3.2378   -0.9376 C   0  0  0  0  0
   11.0168    2.7584   -0.2226 N   0  0  0  0  0
   10.6119    1.7344    0.5991 C   0  0  0  0  0
   11.3556    0.9583    1.4966 C   0  0  0  0  0
   10.6776   -0.0254    2.2199 C   0  0  0  0  0
    9.3123   -0.2285    2.0428 C   0  0  0  0  0
    8.5861    0.5489    1.1318 C   0  0  0  0  0
    9.2413    1.5596    0.3970 C   0  0  0  0  0
    6.6455    4.3855    0.6419 C   0  0  0  0  0
    6.6652    4.3816    1.8725 O   0  0  0  0  0
    6.8407    5.5272   -0.1027 N   0  0  0  0  0
    7.0671    6.8247    0.4946 C   0  0  0  0  0
    5.7730    7.5846    0.7922 C   0  0  0  0  0
    4.9820    7.9123   -0.4783 C   0  0  0  0  0
    3.7834    8.8200   -0.1850 C   0  0  0  0  0
    2.9211    9.0804   -1.4228 C   0  0  0  0  0
    3.6585    9.7838   -2.4655 N   0  0  0  0  0
    4.6753    4.5144   -4.6395 H   0  0  0  0  0
    3.1420    4.8086   -5.4641 H   0  0  0  0  0
    3.5817    3.1700   -4.9199 H   0  0  0  0  0
    3.0633    5.5462   -3.0253 H   0  0  0  0  0
    1.2771    3.1574   -3.7283 H   0  0  0  0  0
    0.9612    4.8541   -4.1563 H   0  0  0  0  0
    0.9567    4.3287   -2.4569 H   0  0  0  0  0
    4.3252    2.4734   -0.5109 H   0  0  0  0  0
    6.2738    2.2976    0.5804 H   0  0  0  0  0
    7.5342    3.4842   -1.9547 H   0  0  0  0  0
    7.1750    1.7977   -1.6811 H   0  0  0  0  0
   10.0903    4.0446   -1.6462 H   0  0  0  0  0
   11.9657    3.0991   -0.2877 H   0  0  0  0  0
   12.4205    1.1143    1.6341 H   0  0  0  0  0
   11.2251   -0.6386    2.9318 H   0  0  0  0  0
    8.8019   -0.9962    2.6189 H   0  0  0  0  0
    7.5235    0.3699    1.0073 H   0  0  0  0  0
    6.5733    5.4967   -1.0872 H   0  0  0  0  0
    7.6917    7.3934   -0.2022 H   0  0  0  0  0
    7.6341    6.6935    1.4227 H   0  0  0  0  0
    6.0332    8.5182    1.3060 H   0  0  0  0  0
    5.1436    7.0037    1.4770 H   0  0  0  0  0
    4.6214    6.9848   -0.9355 H   0  0  0  0  0
    5.6464    8.3968   -1.2033 H   0  0  0  0  0
    4.1332    9.7732    0.2310 H   0  0  0  0  0
    3.1542    8.3525    0.5825 H   0  0  0  0  0
    2.0488    9.6785   -1.1373 H   0  0  0  0  0
    2.5499    8.1311   -1.8242 H   0  0  0  0  0
    3.9638   10.6916   -2.1172 H   0  0  0  0  0
    3.0404    9.9712   -3.2534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
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 13 14  2  0  0  0
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 14 41  1  0  0  0
 15 16  2  0  0  0
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 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
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 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58851

>  <PubChem CID>
44301927

>  <Formula>
C20H30N4O3

>  <Molecular Weight>
374.485000

>  <IUPAC Name>
propan-2-yl N-[(2S)-1-(5-aminopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCCCCN

>  <Isomeric SMILES>
CC(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCCCCN

>  <InChI Std. ID>
InChI=1S/C20H30N4O3/c1-14(2)27-20(26)24-18(19(25)22-11-7-3-6-10-21)12-15-13-23-17-9-5-4-8-16(15)17/h4-5,8-9,13-14,18,23H,3,6-7,10-12,21H2,1-2H3,(H,22,25)(H,24,26)/t18-/m0/s1

>  <InChI Key>
BBZPDNDUWIDPAR-SFHVURJKSA-N

