
 CHEMBL138771

 96 99  0  0  0  0  0  0  0  0999 V2000
    7.8555    3.2308    7.4361 C   0  0  0  0  0
    7.4016    1.9328    6.8173 C   0  0  0  0  0
    7.0766    0.9926    7.5456 O   0  0  0  0  0
    7.3425    1.8636    5.4317 N   0  0  0  0  0
    6.9734    0.5846    4.8255 C   0  0  0  0  0
    5.4985    0.4901    4.5035 C   0  0  0  0  0
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    3.6471    0.7233    2.9390 C   0  0  0  0  0
    2.7533    0.3035    3.9190 C   0  0  0  0  0
    3.2224   -0.0247    5.1891 C   0  0  0  0  0
    4.5848    0.0739    5.4816 C   0  0  0  0  0
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    9.2728    2.6546    4.1284 C   0  0  0  0  0
   10.1216    2.3654    4.9798 O   0  0  0  0  0
    9.7077    2.6948    2.8444 N   0  0  0  0  0
    9.1061    3.0452    1.5462 C   0  0  0  0  0
    7.7685    2.3716    1.2333 C   0  0  0  0  0
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    6.6564    2.1959   -2.9315 C   0  0  0  0  0
    6.1245    3.1866   -2.1088 C   0  0  0  0  0
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    8.9930    4.5697    1.4028 C   0  0  0  0  0
    8.2603    5.2224    2.1512 O   0  0  0  0  0
    9.7011    5.2460    0.4462 N   0  0  0  0  0
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   12.0798    4.5769    0.7571 C   0  0  0  0  0
   13.4584    4.6832    0.0989 C   0  0  0  0  0
   14.5810    4.4526    1.1079 C   0  0  0  0  0
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   16.4277    5.6822    0.2668 C   0  0  0  0  0
   16.0231    6.9211    0.6215 N   0  0  0  0  0
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   10.7442    3.7418   -1.2739 C   0  0  0  0  0
   11.0807    2.5772   -1.0374 O   0  0  0  0  0
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   10.1018    5.1488   -3.3122 C   0  0  0  0  0
    9.4285    6.4080   -2.7571 C   0  0  0  0  0
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    9.3212    8.9899   -5.3872 N   0  0  0  0  0
    8.0695    8.4540   -5.5782 C   0  0  0  0  0
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   12.0089    4.6049   -4.7671 N   0  0  0  0  0
    7.1417    4.0257    7.2058 H   0  0  0  0  0
    8.8569    3.4973    7.0916 H   0  0  0  0  0
    7.8970    3.1148    8.5240 H   0  0  0  0  0
    7.2457   -0.2417    5.4944 H   0  0  0  0  0
    7.5705    0.4308    3.9188 H   0  0  0  0  0
    5.6825    1.1178    2.4414 H   0  0  0  0  0
    3.2880    0.9795    1.9457 H   0  0  0  0  0
    1.6933    0.2300    3.6930 H   0  0  0  0  0
    2.5284   -0.3578    5.9561 H   0  0  0  0  0
    4.9351   -0.1820    6.4808 H   0  0  0  0  0
    7.7955    3.9008    5.0225 H   0  0  0  0  0
    7.1414    2.9800    3.6886 H   0  0  0  0  0
   10.7012    2.4933    2.8126 H   0  0  0  0  0
    9.8326    2.6605    0.8417 H   0  0  0  0  0
    6.9479    2.8836    1.7427 H   0  0  0  0  0
    7.7814    1.3416    1.6097 H   0  0  0  0  0
    8.6519    0.6150   -0.6815 H   0  0  0  0  0
    7.9776    0.4974   -3.0504 H   0  0  0  0  0
    6.3511    2.1321   -3.9726 H   0  0  0  0  0
    5.4024    3.8952   -2.5061 H   0  0  0  0  0
    6.0640    4.0296   -0.1358 H   0  0  0  0  0
    9.5343    6.2430    0.5243 H   0  0  0  0  0
   11.2487    5.7716   -0.7903 H   0  0  0  0  0
   11.9675    3.5807    1.1969 H   0  0  0  0  0
   12.0288    5.2950    1.5858 H   0  0  0  0  0
   13.5695    5.6746   -0.3567 H   0  0  0  0  0
   13.5458    3.9541   -0.7156 H   0  0  0  0  0
   14.4914    3.4449    1.5303 H   0  0  0  0  0
   14.5053    5.1413    1.9570 H   0  0  0  0  0
   15.2780    6.9452    1.3038 H   0  0  0  0  0
   16.7972    7.5100    0.9058 H   0  0  0  0  0
   17.8265    4.8497   -0.7863 H   0  0  0  0  0
   17.5964    6.4674   -1.1064 H   0  0  0  0  0
   10.0108    3.0786   -2.9538 H   0  0  0  0  0
    9.5463    4.8342   -4.2067 H   0  0  0  0  0
   10.0573    6.9271   -2.0280 H   0  0  0  0  0
    8.5033    6.1359   -2.2349 H   0  0  0  0  0
   10.9638    8.6282   -4.0752 H   0  0  0  0  0
    9.7135    9.7422   -5.9368 H   0  0  0  0  0
    7.2341    9.5693   -7.2475 H   0  0  0  0  0
    5.0962    8.2995   -7.1840 H   0  0  0  0  0
    4.7434    6.5145   -5.5148 H   0  0  0  0  0
    6.5177    5.9502   -3.8777 H   0  0  0  0  0
   11.4177    3.9712   -5.2862 H   0  0  0  0  0
   12.9784    4.6970   -5.0423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
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  5 56  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
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 51 96  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138771

>  <PubChem CID>
44359291

>  <Formula>
C37H45N9O5

>  <Molecular Weight>
695.825000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[acetyl(benzyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N(CC1=CC=CC=C1)CC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N(CC1=CC=CC=C1)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H45N9O5/c1-24(47)46(22-26-13-6-3-7-14-26)23-33(48)43-32(19-25-11-4-2-5-12-25)36(51)44-30(17-10-18-41-37(39)40)35(50)45-31(34(38)49)20-27-21-42-29-16-9-8-15-28(27)29/h2-9,11-16,21,30-32,42H,10,17-20,22-23H2,1H3,(H2,38,49)(H,43,48)(H,44,51)(H,45,50)(H4,39,40,41)/t30-,31-,32-/m0/s1

>  <InChI Key>
CSOVRHGSAPSVOO-CPCREDONSA-N

