Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:30 UTC

Update Date

2021-09-26 23:05:32 UTC

HMDB ID

HMDB0252742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glecaprevir

Description

Glecaprevir belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review a significant number of articles have been published on Glecaprevir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glecaprevir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glecaprevir is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112112452D          

 58 64  0  0  0  0            999 V2000
   -2.4720    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.9813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.2669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -4.6981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -4.3524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 22 52  1  0  0  0  0
 41 53  1  0  0  0  0
 41 54  1  0  0  0  0
 27 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END

HMDB0252742
     RDKit          3D
Glecaprevir
104110  0  0  0  0  0  0  0  0999 V2000
   -2.5363   -1.3208    2.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -2.4886    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9662    3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -3.6456    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.0827    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.6362    0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.2388   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.7715   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -3.2523   -1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -3.3505   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -4.6207   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -4.3382   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -2.8715   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.2592   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.1031   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.3650   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.9311   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    1.6928   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.7604   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.9892   -1.7693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.3014    0.3368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    3.1716   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    4.0904   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    5.3846   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    6.2556   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    7.6247   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    8.0665   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    7.1733   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    5.8116   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.9288   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    3.5578   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    2.6869   -0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    2.1803    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.5107   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9517    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.5239    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.4464    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.7381    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.2782    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.7999   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -1.7068   -1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    0.4820   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.9121   -1.9781 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0571    2.3339   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    0.0549   -3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    0.8215   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612   -0.5481   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    2.0177   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.7262   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4031    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6066    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -3.4533    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -3.7639    0.8496 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -4.5983    2.3468 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.1209    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.2177    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.1868    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.7584    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.8283    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.6200    3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.5363    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -3.5807    4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.1129    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.6179    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.3333    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -4.4377    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -4.0819    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -3.0699    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.6067    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -3.3540    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -4.8976   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -5.4258   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -5.0010   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063   -4.5432   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -2.4711   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -2.8939   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -2.1594   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -0.9720   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -0.1428    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179    1.2052   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    2.3397   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    5.9054   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306    8.2900   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    9.1429   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    7.5231   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    3.0237    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.6243   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.2102   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.8993    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -1.5462    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.2657   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6115   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -1.2897   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785   -0.6835    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    2.8568   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    1.7244    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    2.4613   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1939    1.3622   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.1558    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -0.9459    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.2266    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.8784    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.9190    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.6963    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 35 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57  5  1  0
 14 10  1  0
 31 22  1  0
 56 33  1  0
 29 24  1  0
 51 39  1  0
 49 46  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  6 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 18 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 38 90  1  0
 42 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 49 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 51101  1  0
 52102  1  0
 56103  1  0
 56104  1  0
M  END


  Mrv1652309112112452D          

 58 64  0  0  0  0            999 V2000
   -2.4720    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    0.9813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.3288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    3.2669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    1.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -2.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -4.6981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -4.3524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 22 52  1  0  0  0  0
 41 53  1  0  0  0  0
 41 54  1  0  0  0  0
 27 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252742

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)

> <INCHI_KEY>
MLSQGNCUYAMAHD-UHFFFAOYSA-N

> <FORMULA>
C38H46F4N6O9S

> <MOLECULAR_WEIGHT>
838.87

> <EXACT_MASS>
838.298310911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.80957070514987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-tert-butyl-N-[2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.9549761359999973

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.119964403304547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7443631239978403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.196435525666657

> <JCHEM_POLAR_SURFACE_AREA>
195.21999999999994

> <JCHEM_REFRACTIVITY>
194.55089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropylsulfonyl)carbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252742
     RDKit          3D
Glecaprevir
104110  0  0  0  0  0  0  0  0999 V2000
   -2.5363   -1.3208    2.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -2.4886    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9662    3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -3.6456    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.0827    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.6362    0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.2388   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.7715   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -3.2523   -1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -3.3505   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -4.6207   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -4.3382   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -2.8715   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.2592   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.1031   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.3650   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.9311   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    1.6928   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.7604   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.9892   -1.7693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.3014    0.3368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    3.1716   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    4.0904   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    5.3846   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    6.2556   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    7.6247   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    8.0665   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    7.1733   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    5.8116   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.9288   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    3.5578   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    2.6869   -0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    2.1803    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.5107   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9517    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.5239    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.4464    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.7381    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.2782    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.7999   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -1.7068   -1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    0.4820   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.9121   -1.9781 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0571    2.3339   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    0.0549   -3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    0.8215   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612   -0.5481   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    2.0177   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.7262   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4031    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6066    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -3.4533    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -3.7639    0.8496 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -4.5983    2.3468 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.1209    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.2177    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.1868    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.7584    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.8283    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.6200    3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.5363    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -3.5807    4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.1129    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.6179    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.3333    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -4.4377    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -4.0819    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -3.0699    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.6067    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -3.3540    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -4.8976   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -5.4258   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -5.0010   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063   -4.5432   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -2.4711   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -2.8939   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -2.1594   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -0.9720   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -0.1428    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179    1.2052   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    2.3397   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    5.9054   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306    8.2900   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    9.1429   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    7.5231   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    3.0237    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.6243   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.2102   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.8993    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -1.5462    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.2657   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6115   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -1.2897   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785   -0.6835    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    2.8568   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    1.7244    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    2.4613   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1939    1.3622   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.1558    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -0.9459    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.2266    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.8784    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.9190    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.6963    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 35 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57  5  1  0
 14 10  1  0
 31 22  1  0
 56 33  1  0
 29 24  1  0
 51 39  1  0
 49 46  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  6 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 18 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 38 90  1  0
 42 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 49 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 51101  1  0
 52102  1  0
 56103  1  0
 56104  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.614   2.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.821   1.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.526  -0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.982   0.268   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -2.383   1.832   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -1.830   0.394   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.936   3.269   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.946   2.384   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.252   1.416   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.012  -0.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.689   1.969   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.851   2.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.394   3.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.383   4.642   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -1.128   4.347   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       0.884   6.098   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       2.483   0.649   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.023   0.677   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.769   2.024   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.817  -0.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.190  -2.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.468  -4.914   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.373  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.468  -7.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.504  -3.989   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   53  F   UNK     0       6.894  -8.770   0.000  0.00  0.00           F+0
HETATM   54  F   UNK     0       6.522  -8.124   0.000  0.00  0.00           F+0
HETATM   55  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.439  -1.334   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.899   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2    4                                                       
CONECT    4    3    2                                                       
CONECT    5    2    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11   13                                                       
CONECT   13   12   11   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   52                                                  
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   55                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   53   54                                             
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   42   52                                                  
CONECT   52   51   22                                                       
CONECT   53   41                                                            
CONECT   54   41                                                            
CONECT   55   27   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0252742
HETATM    1  C1  UNL     1      -2.536  -1.321   2.874  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.713  -2.489   2.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.804  -2.966   3.523  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.646  -3.646   2.141  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.892  -2.083   1.166  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.656  -1.636   0.053  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.064  -2.239  -1.151  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.509  -1.772  -2.258  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.974  -3.252  -1.285  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.300  -3.350  -0.972  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.900  -4.621  -1.546  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.377  -4.338  -1.644  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.553  -2.871  -1.233  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.207  -2.259  -1.569  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.923  -1.103  -0.894  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.979  -0.365  -0.439  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.172   0.931  -1.180  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.182   1.693  -1.582  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.820   1.760  -0.947  1.00  0.00           C  
HETATM   20  F1  UNL     1      -3.014   0.989  -1.769  1.00  0.00           F  
HETATM   21  F2  UNL     1      -3.901   1.301   0.337  1.00  0.00           F  
HETATM   22  C16 UNL     1      -3.335   3.172  -0.928  1.00  0.00           C  
HETATM   23  N2  UNL     1      -4.338   4.090  -1.147  1.00  0.00           N  
HETATM   24  C17 UNL     1      -4.079   5.385  -1.194  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.128   6.256  -1.412  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.902   7.625  -1.463  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.591   8.066  -1.288  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.568   7.173  -1.073  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.804   5.812  -1.023  1.00  0.00           C  
HETATM   30  N3  UNL     1      -1.849   4.929  -0.811  1.00  0.00           N  
HETATM   31  C23 UNL     1      -2.021   3.558  -0.743  1.00  0.00           C  
HETATM   32  O4  UNL     1      -1.033   2.687  -0.515  1.00  0.00           O  
HETATM   33  C24 UNL     1      -0.127   2.180   0.309  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.087   1.511  -0.357  1.00  0.00           C  
HETATM   35  C26 UNL     1       1.679   0.952   0.966  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.031   0.524   0.897  1.00  0.00           C  
HETATM   37  O5  UNL     1       3.969   1.446   1.082  1.00  0.00           O  
HETATM   38  N4  UNL     1       3.528  -0.738   0.662  1.00  0.00           N  
HETATM   39  C28 UNL     1       4.878  -1.278   0.573  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.815  -0.800  -0.462  1.00  0.00           C  
HETATM   41  O6  UNL     1       6.270  -1.707  -1.291  1.00  0.00           O  
HETATM   42  N5  UNL     1       6.308   0.482  -0.707  1.00  0.00           N  
HETATM   43  S1  UNL     1       7.400   0.912  -1.978  1.00  0.00           S  
HETATM   44  O7  UNL     1       7.057   2.334  -2.404  1.00  0.00           O  
HETATM   45  O8  UNL     1       7.268   0.055  -3.180  1.00  0.00           O  
HETATM   46  C30 UNL     1       9.079   0.821  -1.434  1.00  0.00           C  
HETATM   47  C31 UNL     1       9.561  -0.548  -0.988  1.00  0.00           C  
HETATM   48  C32 UNL     1       9.623   2.018  -0.627  1.00  0.00           C  
HETATM   49  C33 UNL     1      10.129   1.726  -1.997  1.00  0.00           C  
HETATM   50  C34 UNL     1       5.560  -1.403   1.960  1.00  0.00           C  
HETATM   51  C35 UNL     1       5.199  -2.607   1.198  1.00  0.00           C  
HETATM   52  C36 UNL     1       4.083  -3.453   1.804  1.00  0.00           C  
HETATM   53  F3  UNL     1       3.156  -3.764   0.850  1.00  0.00           F  
HETATM   54  F4  UNL     1       4.650  -4.598   2.347  1.00  0.00           F  
HETATM   55  N6  UNL     1       0.548   0.121   1.310  1.00  0.00           N  
HETATM   56  C37 UNL     1      -0.483   1.218   1.387  1.00  0.00           C  
HETATM   57  C38 UNL     1       0.216  -1.187   1.591  1.00  0.00           C  
HETATM   58  O9  UNL     1       1.069  -1.758   2.428  1.00  0.00           O  
HETATM   59  H1  UNL     1      -3.119  -0.828   2.098  1.00  0.00           H  
HETATM   60  H2  UNL     1      -3.246  -1.620   3.680  1.00  0.00           H  
HETATM   61  H3  UNL     1      -1.874  -0.536   3.340  1.00  0.00           H  
HETATM   62  H4  UNL     1      -1.411  -3.581   4.247  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.452  -2.113   4.102  1.00  0.00           H  
HETATM   64  H6  UNL     1      -0.043  -3.618   3.102  1.00  0.00           H  
HETATM   65  H7  UNL     1      -3.724  -3.333   2.291  1.00  0.00           H  
HETATM   66  H8  UNL     1      -2.521  -4.438   2.931  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.489  -4.082   1.158  1.00  0.00           H  
HETATM   68  H10 UNL     1      -0.407  -3.070   0.874  1.00  0.00           H  
HETATM   69  H11 UNL     1      -2.017  -0.607   0.105  1.00  0.00           H  
HETATM   70  H12 UNL     1      -4.576  -3.354   0.103  1.00  0.00           H  
HETATM   71  H13 UNL     1      -4.423  -4.898  -2.499  1.00  0.00           H  
HETATM   72  H14 UNL     1      -4.688  -5.426  -0.799  1.00  0.00           H  
HETATM   73  H15 UNL     1      -6.931  -5.001  -0.921  1.00  0.00           H  
HETATM   74  H16 UNL     1      -6.706  -4.543  -2.666  1.00  0.00           H  
HETATM   75  H17 UNL     1      -7.390  -2.471  -1.790  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.646  -2.894  -0.135  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.062  -2.159  -2.647  1.00  0.00           H  
HETATM   78  H20 UNL     1      -6.910  -0.972  -0.498  1.00  0.00           H  
HETATM   79  H21 UNL     1      -5.875  -0.143   0.666  1.00  0.00           H  
HETATM   80  H22 UNL     1      -7.218   1.205  -1.368  1.00  0.00           H  
HETATM   81  H23 UNL     1      -5.329   2.340  -2.436  1.00  0.00           H  
HETATM   82  H24 UNL     1      -6.146   5.905  -1.550  1.00  0.00           H  
HETATM   83  H25 UNL     1      -5.731   8.290  -1.631  1.00  0.00           H  
HETATM   84  H26 UNL     1      -3.439   9.143  -1.331  1.00  0.00           H  
HETATM   85  H27 UNL     1      -1.564   7.523  -0.944  1.00  0.00           H  
HETATM   86  H28 UNL     1       0.418   3.024   0.877  1.00  0.00           H  
HETATM   87  H29 UNL     1       0.786   0.624  -0.943  1.00  0.00           H  
HETATM   88  H30 UNL     1       1.757   2.210  -0.843  1.00  0.00           H  
HETATM   89  H31 UNL     1       1.626   1.899   1.635  1.00  0.00           H  
HETATM   90  H32 UNL     1       2.805  -1.546   0.490  1.00  0.00           H  
HETATM   91  H33 UNL     1       6.059   1.266  -0.079  1.00  0.00           H  
HETATM   92  H34 UNL     1      10.660  -0.611  -1.127  1.00  0.00           H  
HETATM   93  H35 UNL     1       9.101  -1.290  -1.688  1.00  0.00           H  
HETATM   94  H36 UNL     1       9.279  -0.683   0.064  1.00  0.00           H  
HETATM   95  H37 UNL     1       8.938   2.857  -0.414  1.00  0.00           H  
HETATM   96  H38 UNL     1      10.242   1.724   0.256  1.00  0.00           H  
HETATM   97  H39 UNL     1       9.873   2.461  -2.773  1.00  0.00           H  
HETATM   98  H40 UNL     1      11.194   1.362  -2.021  1.00  0.00           H  
HETATM   99  H41 UNL     1       4.924  -1.156   2.842  1.00  0.00           H  
HETATM  100  H42 UNL     1       6.557  -0.946   2.015  1.00  0.00           H  
HETATM  101  H43 UNL     1       6.031  -3.227   0.822  1.00  0.00           H  
HETATM  102  H44 UNL     1       3.670  -2.878   2.668  1.00  0.00           H  
HETATM  103  H45 UNL     1      -1.480   0.919   1.414  1.00  0.00           H  
HETATM  104  H46 UNL     1      -0.284   1.696   2.423  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    4    5
CONECT    3   62   63   64
CONECT    4   65   66   67
CONECT    5    6   57   68
CONECT    6    7   69
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   14   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77
CONECT   15   16
CONECT   16   17   78   79
CONECT   17   18   18   80
CONECT   18   19   81
CONECT   19   20   21   22
CONECT   22   23   23   31
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   82
CONECT   26   27   27   83
CONECT   27   28   84
CONECT   28   29   29   85
CONECT   29   30
CONECT   30   31   31
CONECT   31   32
CONECT   32   33
CONECT   33   34   56   86
CONECT   34   35   87   88
CONECT   35   36   55   89
CONECT   36   37   37   38
CONECT   38   39   90
CONECT   39   40   50   51
CONECT   40   41   41   42
CONECT   42   43   91
CONECT   43   44   44   45   45
CONECT   43   46
CONECT   46   47   48   49
CONECT   47   92   93   94
CONECT   48   49   95   96
CONECT   49   97   98
CONECT   50   51   99  100
CONECT   51   52  101
CONECT   52   53   54  102
CONECT   55   56   57
CONECT   56  103  104
CONECT   57   58   58
END

HMDB0252742
     RDKit          3D
Glecaprevir
104110  0  0  0  0  0  0  0  0999 V2000
   -2.5363   -1.3208    2.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -2.4886    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9662    3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -3.6456    2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -2.0827    1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.6362    0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643   -2.2388   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -1.7715   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -3.2523   -1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -3.3505   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -4.6207   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -4.3382   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5534   -2.8715   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.2592   -1.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -1.1031   -0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788   -0.3650   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.9311   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815    1.6928   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.7604   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.9892   -1.7693 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012    1.3014    0.3368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    3.1716   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    4.0904   -1.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    5.3846   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284    6.2556   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    7.6247   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    8.0665   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    7.1733   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8038    5.8116   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    4.9288   -0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    3.5578   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    2.6869   -0.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    2.1803    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.5107   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.9517    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.5239    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.4464    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.7381    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.2782    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.7999   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -1.7068   -1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077    0.4820   -0.7072 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.9121   -1.9781 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.0571    2.3339   -2.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    0.0549   -3.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793    0.8215   -1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5612   -0.5481   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233    2.0177   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    1.7262   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4031    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.6066    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -3.4533    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -3.7639    0.8496 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -4.5983    2.3468 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    0.1209    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    1.2177    1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.1868    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.7584    2.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.8283    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.6200    3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.5363    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -3.5807    4.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.1129    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.6179    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -3.3333    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213   -4.4377    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -4.0819    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -3.0699    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.6067    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5762   -3.3540    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -4.8976   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -5.4258   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9306   -5.0010   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7063   -4.5432   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -2.4711   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -2.8939   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -2.1594   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102   -0.9720   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8747   -0.1428    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2179    1.2052   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    2.3397   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    5.9054   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306    8.2900   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    9.1429   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    7.5231   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    3.0237    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.6243   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    2.2102   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.8993    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -1.5462    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.2657   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.6115   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006   -1.2897   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2785   -0.6835    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378    2.8568   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    1.7244    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    2.4613   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1939    1.3622   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -1.1558    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -0.9459    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -3.2266    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -2.8784    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    0.9190    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.6963    2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  2  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 35 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57  5  1  0
 14 10  1  0
 31 22  1  0
 56 33  1  0
 29 24  1  0
 51 39  1  0
 49 46  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  4 66  1  0
  4 67  1  0
  5 68  1  0
  6 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 18 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 28 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 38 90  1  0
 42 91  1  0
 47 92  1  0
 47 93  1  0
 47 94  1  0
 48 95  1  0
 48 96  1  0
 49 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 51101  1  0
 52102  1  0
 56103  1  0
 56104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆F₄N₆O₉S

Average Molecular Weight

838.87

Monoisotopic Molecular Weight

838.298310911

IUPAC Name

26-tert-butyl-N-[2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

Traditional Name

26-tert-butyl-N-[2-(difluoromethyl)-1-[(1-methylcyclopropylsulfonyl)carbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetraazapentacyclo[26.2.1.0^{3,12}.0^{5,10}.0^{18,22}]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1

InChI Identifier

InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)

InChI Key

MLSQGNCUYAMAHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Diazanaphthalene
Quinoxaline
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Pyrazine
Cyclopropanecarboxylic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Carbamic acid ester
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Secondary carboxylic acid amide
Carbonic acid derivative
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.26	ALOGPS
logP	3.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	195.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.55 m³·mol⁻¹	ChemAxon
Polarizability	79.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.739	30932474
DeepCCS	[M-H]-	272.848	30932474
DeepCCS	[M-2H]-	306.674	30932474
DeepCCS	[M+Na]+	280.517	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glecaprevir	CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1	6727.0	Standard polar	33892256
Glecaprevir	CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1	4474.0	Standard non polar	33892256
Glecaprevir	CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)C2=NC3=CC=CC=C3N=C2OC2CC(N(C2)C1=O)C(=O)NC1(CC1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1	5300.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 10V, Positive-QTOF	splash10-000i-0000000090-1f1ebc72a25cbe53767d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 20V, Positive-QTOF	splash10-000i-0000002090-6986a753a9b558f660ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 40V, Positive-QTOF	splash10-0670-4100090030-ee200d9ef9ea996b34b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 10V, Negative-QTOF	splash10-000i-0000000090-b827b8a1f85153c9afc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 20V, Negative-QTOF	splash10-000i-1100003190-a6733e7479661b362ac8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glecaprevir 40V, Negative-QTOF	splash10-01p2-2640461690-41b6b2a62f31cf0a30ca	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glecaprevir

METLIN ID

Not Available

PubChem Compound

76470875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glecaprevir (HMDB0252742)

MOL for HMDB0252742 (Glecaprevir)

3D MOL for HMDB0252742 (Glecaprevir)

3D SDF for HMDB0252742 (Glecaprevir)

3D-SDF for HMDB0252742 (Glecaprevir)

PDB for HMDB0252742 (Glecaprevir)

3D PDB for HMDB0252742 (Glecaprevir)

SMILES for HMDB0252742 (Glecaprevir)

INCHI for HMDB0252742 (Glecaprevir)

Structure for HMDB0252742 (Glecaprevir)

3D Structure for HMDB0252742 (Glecaprevir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra