
 CHEMBL555821

 79 82  0  0  0  0  0  0  0  0999 V2000
   -1.4169    2.1279    9.7776 C   0  0  0  0  0
   -1.2892    3.5928    9.3678 C   0  0  0  0  0
   -0.2221    3.7830    8.5096 O   0  0  0  0  0
    1.0877    3.6895    8.8685 C   0  0  0  0  0
    1.4045    3.5041   10.0352 O   0  0  0  0  0
    2.1611    3.8308    7.8183 C   0  0  0  0  0
    2.0265    5.1547    7.0374 C   0  0  0  0  0
    2.5789    4.8923    5.6005 C   0  0  0  0  0
    4.1081    5.1082    5.4755 C   0  0  0  0  0
    4.4775    6.5889    5.6466 C   0  0  0  0  0
    3.6975    7.4131    4.7226 N   0  0  0  0  0
    2.2397    7.2571    4.7735 C   0  0  0  0  0
    1.8662    5.7835    4.5506 C   0  0  0  0  0
    4.2736    8.3246    3.8588 C   0  0  0  0  0
    3.5512    8.9849    3.1223 O   0  0  0  0  0
    5.7877    8.5917    3.8058 C   0  0  0  0  0
    6.1174    9.7338    2.8135 C   0  0  0  0  0
    7.5965    9.9867    2.7043 C   0  0  0  0  0
    8.3073   10.9801    3.3697 C   0  0  0  0  0
    9.6159   10.9136    3.0318 N   0  0  0  0  0
    9.7350    9.9035    2.1527 C   0  0  0  0  0
   10.8943    9.4735    1.5119 C   0  0  0  0  0
   10.7875    8.4027    0.6055 C   0  0  0  0  0
    9.5345    7.7900    0.3695 C   0  0  0  0  0
    8.3817    8.2441    1.0407 C   0  0  0  0  0
    8.5195    9.3103    1.9294 C   0  0  0  0  0
    6.2684    8.9917    5.1269 N   0  0  0  0  0
    7.4700    8.5634    5.6296 C   0  0  0  0  0
    8.1845    7.8372    4.9504 O   0  0  0  0  0
    7.9780    8.9763    7.0150 C   0  0  0  0  0
    9.2342    9.8508    6.8370 C   0  0  0  0  0
    6.9446    9.7656    7.8502 C   0  0  0  0  0
    8.3464    7.7552    7.7421 N   0  0  0  0  0
    2.2803    3.4260    5.4786 C   0  0  0  0  0
    2.3177    2.6437    4.3177 C   0  0  0  0  0
    2.1004    1.2605    4.4223 C   0  0  0  0  0
    1.8784    0.6722    5.6804 C   0  0  0  0  0
    1.8701    1.4656    6.8358 C   0  0  0  0  0
    2.0577    2.8451    6.7099 C   0  0  0  0  0
    1.4861    3.0295   -1.8362 Cl  0  0  0  0  0
   -2.3044    2.0022   10.4330 H   0  0  0  0  0
   -0.5179    1.7890   10.3317 H   0  0  0  0  0
   -1.5461    1.4946    8.8741 H   0  0  0  0  0
   -1.1877    4.2472   10.2612 H   0  0  0  0  0
   -2.2195    3.8807    8.8341 H   0  0  0  0  0
    3.1739    3.7220    8.2654 H   0  0  0  0  0
    0.9298    5.2966    6.8912 H   0  0  0  0  0
    2.3646    6.0626    7.5760 H   0  0  0  0  0
    4.6586    4.4997    6.2261 H   0  0  0  0  0
    4.4373    4.7848    4.4625 H   0  0  0  0  0
    4.2488    6.9065    6.6851 H   0  0  0  0  0
    5.5669    6.6740    5.5100 H   0  0  0  0  0
    1.7063    7.8772    4.0221 H   0  0  0  0  0
    1.8759    7.5830    5.7709 H   0  0  0  0  0
    0.7625    5.6572    4.6046 H   0  0  0  0  0
    2.1889    5.4929    3.5270 H   0  0  0  0  0
    6.2948    7.6675    3.4502 H   0  0  0  0  0
    5.6281   10.6608    3.1861 H   0  0  0  0  0
    5.7173    9.5306    1.7964 H   0  0  0  0  0
    7.8964   11.7001    4.0646 H   0  0  0  0  0
   10.3801   11.5329    3.3825 H   0  0  0  0  0
   11.8468    9.9533    1.6975 H   0  0  0  0  0
   11.6678    8.0495    0.0838 H   0  0  0  0  0
    9.4613    6.9706   -0.3338 H   0  0  0  0  0
    7.4189    7.7840    0.8611 H   0  0  0  0  0
    5.6978    9.6656    5.6542 H   0  0  0  0  0
   10.0199    9.3101    6.2674 H   0  0  0  0  0
    9.6585   10.1351    7.8245 H   0  0  0  0  0
    8.9829   10.7848    6.2889 H   0  0  0  0  0
    6.6757   10.7264    7.3624 H   0  0  0  0  0
    6.0257    9.1586    8.0013 H   0  0  0  0  0
    7.3605   10.0066    8.8526 H   0  0  0  0  0
    7.5089    7.1409    7.8698 H   0  0  0  0  0
    8.7401    7.9862    8.6837 H   0  0  0  0  0
    2.5188    3.0909    3.3536 H   0  0  0  0  0
    2.1222    0.6416    3.5349 H   0  0  0  0  0
    1.7302   -0.3969    5.7595 H   0  0  0  0  0
    1.7253    1.0144    7.8094 H   0  0  0  0  0
    0.9268    1.8706   -2.3228 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
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  7 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
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 11 12  1  0  0  0
 11 14  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
 27 66  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
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 32 70  1  0  0  0
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 32 72  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  2  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
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 38 39  2  0  0  0
 38 78  1  0  0  0
 40 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555821

>  <PubChem CID>
45260789

>  <Formula>
C31H39ClN4O4

>  <Molecular Weight>
567.127000

>  <IUPAC Name>
ethyl (1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1CC2(CCN(CC2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <Isomeric SMILES>
CCOC(=O)[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <InChI Std. ID>
InChI=1S/C31H38N4O4.ClH/c1-4-39-28(37)23-18-31(24-11-7-5-10-22(23)24)13-15-35(16-14-31)27(36)26(34-29(38)30(2,3)32)17-20-19-33-25-12-8-6-9-21(20)25;/h5-12,19,23,26,33H,4,13-18,32H2,1-3H3,(H,34,38);1H/t23-,26-;/m1./s1

>  <InChI Key>
ABXKBWDKRQTVKD-MIPPOABVSA-N

