
 CHEMBL59243

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.5320    1.4334   -1.9044 C   0  0  0  0  0
    0.9177    2.3892   -0.9674 C   0  0  0  0  0
    0.5505    2.2689    0.3751 C   0  0  0  0  0
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   -1.4250   -0.3706    1.8631 C   0  0  0  0  0
   -0.7302    0.8026    1.9646 N   0  0  0  0  0
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   -1.0138   -4.5241    2.0311 O   0  0  0  0  0
    0.6040   -2.9155    1.8337 N   0  0  0  0  0
    1.1264   -3.0724    3.1765 C   0  0  0  0  0
    2.0765   -4.2641    3.3188 C   0  0  0  0  0
    3.3014   -4.1249    2.4800 C   0  0  0  0  0
    4.3092   -3.1845    2.4541 C   0  0  0  0  0
    5.2368   -3.4876    1.4929 N   0  0  0  0  0
    4.8134   -4.6004    0.9401 C   0  0  0  0  0
    3.6437   -5.0253    1.5016 N   0  0  0  0  0
   -1.5838   -4.4456   -0.5996 N   0  0  0  0  0
   -1.8671   -4.5748   -1.9182 C   0  0  0  0  0
   -1.4726   -3.8155   -2.7906 O   0  0  0  0  0
   -2.7102   -5.6192   -2.0913 O   0  0  0  0  0
   -3.2663   -5.7757   -3.4060 C   0  0  0  0  0
   -4.6711   -5.1718   -3.4659 C   0  0  0  0  0
   -4.6787   -3.6570   -3.2379 C   0  0  0  0  0
   -6.0835   -3.0718   -3.3588 C   0  0  0  0  0
   -6.0428   -1.6316   -3.1359 N   0  0  0  0  0
    0.8200    1.5520   -2.9464 H   0  0  0  0  0
    1.5092    3.2449   -1.2853 H   0  0  0  0  0
    0.8486    3.0174    1.1019 H   0  0  0  0  0
   -0.5220   -0.4159   -2.2641 H   0  0  0  0  0
   -1.8967   -0.8081    2.7337 H   0  0  0  0  0
   -0.6107    1.3397    2.8124 H   0  0  0  0  0
   -2.3451   -1.8819   -0.9824 H   0  0  0  0  0
   -2.8050   -2.3591    0.6355 H   0  0  0  0  0
   -0.0845   -3.0070   -0.6706 H   0  0  0  0  0
    1.0204   -2.2047    1.2400 H   0  0  0  0  0
    0.2812   -3.1971    3.8630 H   0  0  0  0  0
    1.6299   -2.1342    3.4349 H   0  0  0  0  0
    1.5502   -5.1919    3.0632 H   0  0  0  0  0
    2.3803   -4.3518    4.3689 H   0  0  0  0  0
    4.4160   -2.3032    3.0736 H   0  0  0  0  0
    5.3045   -5.1388    0.1407 H   0  0  0  0  0
    3.1288   -5.8557    1.2413 H   0  0  0  0  0
   -2.0324   -5.0943    0.0375 H   0  0  0  0  0
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   -5.6298   -1.4307   -2.2258 H   0  0  0  0  0
   -6.9911   -1.2610   -3.1105 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 27  1  0  0  0
 26 49  1  0  0  0
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 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59243

>  <PubChem CID>
44301675

>  <Formula>
C21H28N6O3

>  <Molecular Weight>
412.494000

>  <IUPAC Name>
4-aminobutyl N-[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCCC3=CN=CN3)NC(=O)OCCCCN

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCC3=CN=CN3)NC(=O)OCCCCN

>  <InChI Std. ID>
InChI=1S/C21H28N6O3/c22-8-3-4-10-30-21(29)27-19(20(28)24-9-7-16-13-23-14-26-16)11-15-12-25-18-6-2-1-5-17(15)18/h1-2,5-6,12-14,19,25H,3-4,7-11,22H2,(H,23,26)(H,24,28)(H,27,29)/t19-/m0/s1

>  <InChI Key>
FFJQEWTUFSJPIY-IBGZPJMESA-N

