
 CHEMBL59055

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.7891    3.3849   -0.1104 C   0  0  0  0  0
    1.5775    1.8778   -0.2639 C   0  0  0  0  0
    0.2010    1.6060   -0.8743 C   0  0  0  0  0
    2.6652    1.2224   -1.1276 C   0  0  0  0  0
    3.9751    1.3092   -0.5193 N   0  0  0  0  0
    4.8911    2.2795   -0.8660 C   0  0  0  0  0
    4.6660    3.1683   -1.6848 O   0  0  0  0  0
    6.2433    2.1611   -0.1432 C   0  0  0  0  0
    7.2315    1.2983   -0.9427 C   0  0  0  0  0
    6.7970   -0.1303   -1.0675 C   0  0  0  0  0
    7.0269   -1.1457   -0.1601 C   0  0  0  0  0
    6.4178   -2.2815   -0.6243 N   0  0  0  0  0
    5.7697   -2.0233   -1.8097 C   0  0  0  0  0
    4.9859   -2.8605   -2.6125 C   0  0  0  0  0
    4.4470   -2.3183   -3.7833 C   0  0  0  0  0
    4.6920   -0.9944   -4.1409 C   0  0  0  0  0
    5.4794   -0.1729   -3.3275 C   0  0  0  0  0
    6.0226   -0.6918   -2.1341 C   0  0  0  0  0
    6.7469    3.5217    0.0272 N   0  0  0  0  0
    7.5803    3.9416    1.0115 C   0  0  0  0  0
    7.9785    5.0946    1.0858 O   0  0  0  0  0
    7.9051    2.9407    1.8650 O   0  0  0  0  0
    8.7842    3.3024    2.9403 C   0  0  0  0  0
   10.2375    3.1738    2.4908 C   0  0  0  0  0
   11.2022    3.4321    3.6001 C   0  0  0  0  0
   12.0454    4.5215    3.7110 C   0  0  0  0  0
   12.7499    4.4020    4.8776 N   0  0  0  0  0
   12.3826    3.2546    5.5409 C   0  0  0  0  0
   12.8204    2.7415    6.7677 C   0  0  0  0  0
   12.2614    1.5365    7.2023 C   0  0  0  0  0
   11.3126    0.8669    6.4354 C   0  0  0  0  0
   10.8898    1.3910    5.2085 C   0  0  0  0  0
   11.4276    2.6133    4.7546 C   0  0  0  0  0
    2.7097    3.6004    0.4423 H   0  0  0  0  0
    0.9643    3.8402    0.4468 H   0  0  0  0  0
    1.8526    3.8786   -1.0860 H   0  0  0  0  0
    1.6016    1.4294    0.7379 H   0  0  0  0  0
    0.1282    2.0195   -1.8854 H   0  0  0  0  0
   -0.5903    2.0553   -0.2655 H   0  0  0  0  0
    0.0078    0.5297   -0.9321 H   0  0  0  0  0
    2.6934    1.6680   -2.1289 H   0  0  0  0  0
    2.4538    0.1539   -1.2468 H   0  0  0  0  0
    4.2855    0.5216    0.0404 H   0  0  0  0  0
    6.0714    1.7291    0.8499 H   0  0  0  0  0
    8.2176    1.3251   -0.4610 H   0  0  0  0  0
    7.3786    1.7260   -1.9434 H   0  0  0  0  0
    7.5696   -1.1568    0.7764 H   0  0  0  0  0
    6.4257   -3.1796   -0.1607 H   0  0  0  0  0
    4.7941   -3.8934   -2.3414 H   0  0  0  0  0
    3.8278   -2.9393   -4.4266 H   0  0  0  0  0
    4.2657   -0.5904   -5.0556 H   0  0  0  0  0
    5.6489    0.8626   -3.6108 H   0  0  0  0  0
    6.4468    4.2265   -0.6387 H   0  0  0  0  0
    8.5677    2.6061    3.7572 H   0  0  0  0  0
    8.5574    4.3054    3.3224 H   0  0  0  0  0
   10.4266    3.8629    1.6586 H   0  0  0  0  0
   10.4085    2.1709    2.0796 H   0  0  0  0  0
   12.1949    5.3733    3.0607 H   0  0  0  0  0
   13.4360    5.0638    5.2131 H   0  0  0  0  0
   13.5613    3.2599    7.3670 H   0  0  0  0  0
   12.5765    1.1153    8.1547 H   0  0  0  0  0
   10.8925   -0.0702    6.7914 H   0  0  0  0  0
   10.1496    0.8586    4.6197 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59055

>  <PubChem CID>
44301769

>  <Formula>
C26H30N4O3

>  <Molecular Weight>
446.551000

>  <IUPAC Name>
2-(1H-indol-3-yl)ethyl N-[(2S)-3-(1H-indol-3-yl)-1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamate

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C26H30N4O3/c1-17(2)14-29-25(31)24(13-19-16-28-23-10-6-4-8-21(19)23)30-26(32)33-12-11-18-15-27-22-9-5-3-7-20(18)22/h3-10,15-17,24,27-28H,11-14H2,1-2H3,(H,29,31)(H,30,32)/t24-/m0/s1

>  <InChI Key>
FHDWPVYJLZZWDV-DEOSSOPVSA-N

