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 14:03:49 UTC

Update Date

2021-09-26 23:08:49 UTC

HMDB ID

HMDB0254677

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metkephamid

Description

Metkephamid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Metkephamid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metkephamid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metkephamid 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

  Mrv1652309112116042D          

 42 43  0  0  0  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309  -10.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END

HMDB0254677
     RDKit          3D
Metkephamid
 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.0646   -3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.2247   -3.1876 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.4643   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3260   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.3737   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.8782   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2295   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.9037   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    0.7111    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.0258   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.5766    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    1.6061    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.6097    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.4558    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.0078    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -3.1849    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -3.7640    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -3.1439    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -1.9676    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.3970    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.0971    2.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.5787    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.4831    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -0.0307    3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.6950    2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6547    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.0278    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.3646    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.8424    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -1.2050   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -0.8687   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -0.6931    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.7245   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5590   -2.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.5097   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.7199   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2017   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.3428   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.9895   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    5.1224   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    3.5115   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    2.3934   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    3.5344   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.8807   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.3968   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    0.0934   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.2582   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.1227   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -1.4078   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.2605   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -0.2174   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.2460    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7512   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    2.0234   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.2642    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.2411    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -0.8456    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.2596    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -3.7061    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -4.6857    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426   -3.5974    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431   -1.4756    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.4570    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.6452    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.2484    4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0581    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.2003    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -1.0124    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -3.4389    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -3.0139    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.1765    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.3374   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -1.6082   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -1.5324   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -0.1297   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.5491   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.3890   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.6992   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.7163    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    6.0214   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    4.0345   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.0151   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 20 15  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
M  END

  Mrv1652309112116042D          

 42 43  0  0  0  0            999 V2000
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6309  -10.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254677

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)

> <INCHI_KEY>
FWDIKROEWJOQIQ-UHFFFAOYSA-N

> <FORMULA>
C29H40N6O6S

> <MOLECULAR_WEIGHT>
600.74

> <EXACT_MASS>
600.273004206

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.261370138387704

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-methyl-3-phenylpropanamido]-4-(methylsulfanyl)butanamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.35655003144145114

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.049698323389666

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509702232099148

> <JCHEM_PKA_STRONGEST_BASIC>
7.726991989832975

> <JCHEM_POLAR_SURFACE_AREA>
196.95

> <JCHEM_REFRACTIVITY>
160.21949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-methyl-3-phenylpropanamido]-4-(methylsulfanyl)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254677
     RDKit          3D
Metkephamid
 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.0646   -3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.2247   -3.1876 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.4643   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3260   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.3737   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.8782   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2295   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.9037   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    0.7111    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.0258   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.5766    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    1.6061    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.6097    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.4558    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.0078    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -3.1849    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -3.7640    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -3.1439    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -1.9676    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.3970    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.0971    2.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.5787    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.4831    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -0.0307    3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.6950    2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6547    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.0278    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.3646    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.8424    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -1.2050   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -0.8687   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -0.6931    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.7245   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5590   -2.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.5097   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.7199   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2017   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.3428   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.9895   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    5.1224   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    3.5115   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    2.3934   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    3.5344   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.8807   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.3968   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    0.0934   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.2582   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.1227   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -1.4078   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.2605   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -0.2174   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.2460    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7512   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    2.0234   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.2642    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.2411    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -0.8456    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.2596    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -3.7061    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -4.6857    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426   -3.5974    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431   -1.4756    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.4570    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.6452    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.2484    4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0581    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.2003    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -1.0124    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -3.4389    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -3.0139    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.1765    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.3374   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -1.6082   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -1.5324   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -0.1297   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.5491   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.3890   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.6992   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.7163    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    6.0214   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    4.0345   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.0151   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 20 15  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  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      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      25.340 -20.790   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.578 -19.544   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      12.003 -20.790   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      17.338 -23.870   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      32.008 -23.100   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0254677
HETATM    1  C1  UNL     1      -2.375   3.065  -3.060  1.00  0.00           C  
HETATM    2  S1  UNL     1      -3.964   2.225  -3.188  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.838   0.464  -3.330  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.334  -0.326  -2.206  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.086  -0.374  -0.912  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.466  -0.878  -1.084  1.00  0.00           C  
HETATM    7  N1  UNL     1      -6.579  -0.230  -0.491  1.00  0.00           N  
HETATM    8  O1  UNL     1      -5.703  -1.904  -1.767  1.00  0.00           O  
HETATM    9  N2  UNL     1      -3.943   0.711   0.003  1.00  0.00           N  
HETATM   10  C6  UNL     1      -4.580   2.026  -0.149  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.182   0.577   1.225  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.122   1.606   1.967  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.483  -0.610   1.681  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.217  -1.456   2.685  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.502  -2.008   2.281  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.610  -3.185   1.579  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.793  -3.764   1.212  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.991  -3.144   1.556  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.910  -1.968   2.256  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.715  -1.397   2.618  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.320  -0.097   2.470  1.00  0.00           N  
HETATM   22  C16 UNL     1      -0.015  -0.579   2.292  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.193  -1.483   1.436  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.095  -0.031   3.101  1.00  0.00           C  
HETATM   25  N4  UNL     1       2.338  -0.695   2.762  1.00  0.00           N  
HETATM   26  C18 UNL     1       2.850  -0.655   1.433  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.220  -0.028   0.535  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.116  -1.365   1.155  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.833  -2.842   1.453  1.00  0.00           C  
HETATM   30  N5  UNL     1       4.400  -1.205  -0.277  1.00  0.00           N  
HETATM   31  C21 UNL     1       5.699  -0.869  -0.733  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.659  -0.693   0.081  1.00  0.00           O  
HETATM   33  C22 UNL     1       5.934  -0.724  -2.188  1.00  0.00           C  
HETATM   34  N6  UNL     1       7.363  -0.559  -2.458  1.00  0.00           N  
HETATM   35  C23 UNL     1       5.230   0.510  -2.743  1.00  0.00           C  
HETATM   36  C24 UNL     1       5.729   1.720  -2.075  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.141   2.202  -0.950  1.00  0.00           C  
HETATM   38  C26 UNL     1       5.610   3.343  -0.310  1.00  0.00           C  
HETATM   39  C27 UNL     1       6.698   3.990  -0.841  1.00  0.00           C  
HETATM   40  O6  UNL     1       7.202   5.122  -0.246  1.00  0.00           O  
HETATM   41  C28 UNL     1       7.306   3.512  -1.983  1.00  0.00           C  
HETATM   42  C29 UNL     1       6.835   2.393  -2.598  1.00  0.00           C  
HETATM   43  H1  UNL     1      -2.309   3.534  -2.061  1.00  0.00           H  
HETATM   44  H2  UNL     1      -2.259   3.881  -3.799  1.00  0.00           H  
HETATM   45  H3  UNL     1      -1.510   2.397  -3.179  1.00  0.00           H  
HETATM   46  H4  UNL     1      -4.849   0.093  -3.679  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.201   0.258  -4.257  1.00  0.00           H  
HETATM   48  H6  UNL     1      -2.254  -0.123  -1.968  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.285  -1.408  -2.571  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.569  -1.260  -0.325  1.00  0.00           H  
HETATM   51  H9  UNL     1      -7.528  -0.217  -0.976  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.497   0.246   0.421  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.794   2.751  -0.348  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.470   2.023  -0.761  1.00  0.00           H  
HETATM   55  H13 UNL     1      -4.982   2.264   0.900  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.012  -1.241   0.923  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.382  -0.846   3.603  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.514  -2.260   2.988  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.697  -3.706   1.285  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.872  -4.686   0.661  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.943  -3.597   1.270  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.843  -1.476   2.528  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.735  -0.457   3.175  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.506   0.645   3.171  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.844  -0.248   4.170  1.00  0.00           H  
HETATM   66  H24 UNL     1       1.188   1.058   3.027  1.00  0.00           H  
HETATM   67  H25 UNL     1       2.840  -1.200   3.523  1.00  0.00           H  
HETATM   68  H26 UNL     1       4.982  -1.012   1.731  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.257  -3.439   0.641  1.00  0.00           H  
HETATM   70  H28 UNL     1       2.761  -3.014   1.568  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.341  -3.177   2.381  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.646  -1.337  -0.983  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.512  -1.608  -2.697  1.00  0.00           H  
HETATM   74  H32 UNL     1       7.757  -1.532  -2.548  1.00  0.00           H  
HETATM   75  H33 UNL     1       7.758  -0.130  -1.589  1.00  0.00           H  
HETATM   76  H34 UNL     1       5.552   0.549  -3.830  1.00  0.00           H  
HETATM   77  H35 UNL     1       4.150   0.389  -2.694  1.00  0.00           H  
HETATM   78  H36 UNL     1       4.265   1.699  -0.512  1.00  0.00           H  
HETATM   79  H37 UNL     1       5.129   3.716   0.585  1.00  0.00           H  
HETATM   80  H38 UNL     1       6.821   6.021  -0.554  1.00  0.00           H  
HETATM   81  H39 UNL     1       8.173   4.035  -2.395  1.00  0.00           H  
HETATM   82  H40 UNL     1       7.313   2.015  -3.497  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6    9   50
CONECT    6    7    8    8
CONECT    7   51   52
CONECT    9   10   11
CONECT   10   53   54   55
CONECT   11   12   12   13
CONECT   13   14   21   56
CONECT   14   15   57   58
CONECT   15   16   16   20
CONECT   16   17   59
CONECT   17   18   18   60
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   63
CONECT   21   22   64
CONECT   22   23   23   24
CONECT   24   25   65   66
CONECT   25   26   67
CONECT   26   27   27   28
CONECT   28   29   30   68
CONECT   29   69   70   71
CONECT   30   31   72
CONECT   31   32   32   33
CONECT   33   34   35   73
CONECT   34   74   75
CONECT   35   36   76   77
CONECT   36   37   37   42
CONECT   37   38   78
CONECT   38   39   39   79
CONECT   39   40   41
CONECT   40   80
CONECT   41   42   42   81
CONECT   42   82
END

HMDB0254677
     RDKit          3D
Metkephamid
 82 83  0  0  0  0  0  0  0  0999 V2000
   -2.3748    3.0646   -3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.2247   -3.1876 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.4643   -3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -0.3260   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -0.3737   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.8782   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5787   -0.2295   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.9037   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    0.7111    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.0258   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    0.5766    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    1.6061    1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.6097    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -1.4558    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -2.0078    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -3.1849    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -3.7640    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -3.1439    1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105   -1.9676    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.3970    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.0971    2.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.5787    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.4831    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -0.0307    3.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.6950    2.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.6547    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200   -0.0278    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.3646    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.8424    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -1.2050   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988   -0.8687   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586   -0.6931    0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -0.7245   -2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5590   -2.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.5097   -2.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    1.7199   -2.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.2017   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.3428   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    3.9895   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    5.1224   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    3.5115   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    2.3934   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    3.5344   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    3.8807   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.3968   -3.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    0.0934   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.2582   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -0.1227   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -1.4078   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.2605   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5285   -0.2174   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.2460    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    2.7512   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705    2.0234   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.2642    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -1.2411    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -0.8456    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -2.2596    2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -3.7061    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -4.6857    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426   -3.5974    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8431   -1.4756    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -0.4570    3.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.6452    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.2484    4.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    1.0581    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -1.2003    3.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -1.0124    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -3.4389    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -3.0139    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -3.1765    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.3374   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -1.6082   -2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -1.5324   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -0.1297   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518    0.5491   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.3890   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.6992   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292    3.7163    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    6.0214   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    4.0345   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    2.0151   -3.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 20 15  1  0
 42 36  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀N₆O₆S

Average Molecular Weight

600.74

Monoisotopic Molecular Weight

600.273004206

IUPAC Name

2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-methyl-3-phenylpropanamido]-4-(methylsulfanyl)butanamide

Traditional Name

2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetamido)-N-methyl-3-phenylpropanamido]-4-(methylsulfanyl)butanamide

CAS Registry Number

Not Available

SMILES

CSCCC(N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(N)=O

InChI Identifier

InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)

InChI Key

FWDIKROEWJOQIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Fatty amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Thioether
Sulfenyl compound
Dialkylthioether
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organic oxide
Primary amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.91	ALOGPS
logP	-0.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.95 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	160.22 m³·mol⁻¹	ChemAxon
Polarizability	63.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.922	30932474
DeepCCS	[M-H]-	225.527	30932474
DeepCCS	[M-2H]-	258.663	30932474
DeepCCS	[M+Na]+	233.7	30932474
AllCCS	[M+H]+	242.1	32859911
AllCCS	[M+H-H2O]+	241.2	32859911
AllCCS	[M+NH4]+	243.0	32859911
AllCCS	[M+Na]+	243.2	32859911
AllCCS	[M-H]-	219.1	32859911
AllCCS	[M+Na-2H]-	222.1	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metkephamid	CSCCC(N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(N)=O	4911.7	Standard polar	33892256
Metkephamid	CSCCC(N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(N)=O	3444.8	Standard non polar	33892256
Metkephamid	CSCCC(N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(N)=O	5345.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metkephamid,2TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	4823.0	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	4362.6	Standard non polar	33892256
Metkephamid,2TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	7280.1	Standard polar	33892256
Metkephamid,2TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4931.3	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4496.6	Standard non polar	33892256
Metkephamid,2TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	7588.0	Standard polar	33892256
Metkephamid,2TMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	4853.7	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	4458.4	Standard non polar	33892256
Metkephamid,2TMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	7563.6	Standard polar	33892256
Metkephamid,2TMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4719.1	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4420.1	Standard non polar	33892256
Metkephamid,2TMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7538.4	Standard polar	33892256
Metkephamid,2TMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4719.7	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4443.4	Standard non polar	33892256
Metkephamid,2TMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7496.3	Standard polar	33892256
Metkephamid,2TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4706.9	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4454.8	Standard non polar	33892256
Metkephamid,2TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7339.8	Standard polar	33892256
Metkephamid,2TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4688.9	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4415.9	Standard non polar	33892256
Metkephamid,2TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	8051.6	Standard polar	33892256
Metkephamid,2TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4681.1	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4425.7	Standard non polar	33892256
Metkephamid,2TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7921.7	Standard polar	33892256
Metkephamid,2TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4663.1	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4448.0	Standard non polar	33892256
Metkephamid,2TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7885.9	Standard polar	33892256
Metkephamid,2TMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4890.5	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4363.7	Standard non polar	33892256
Metkephamid,2TMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	7275.3	Standard polar	33892256
Metkephamid,2TMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4782.9	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4353.1	Standard non polar	33892256
Metkephamid,2TMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	7812.1	Standard polar	33892256
Metkephamid,2TMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4789.9	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4356.1	Standard non polar	33892256
Metkephamid,2TMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	7765.9	Standard polar	33892256
Metkephamid,2TMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4770.0	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4355.1	Standard non polar	33892256
Metkephamid,2TMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	7645.7	Standard polar	33892256
Metkephamid,2TMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	4857.7	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	4418.6	Standard non polar	33892256
Metkephamid,2TMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	6979.9	Standard polar	33892256
Metkephamid,2TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4795.5	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4415.0	Standard non polar	33892256
Metkephamid,2TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	7543.1	Standard polar	33892256
Metkephamid,2TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4801.2	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4433.5	Standard non polar	33892256
Metkephamid,2TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	7481.3	Standard polar	33892256
Metkephamid,2TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4777.9	Semi standard non polar	33892256
Metkephamid,2TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4424.8	Standard non polar	33892256
Metkephamid,2TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	7472.0	Standard polar	33892256
Metkephamid,3TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4808.3	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4388.7	Standard non polar	33892256
Metkephamid,3TMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	6444.4	Standard polar	33892256
Metkephamid,3TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4727.6	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4355.6	Standard non polar	33892256
Metkephamid,3TMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	7475.6	Standard polar	33892256
Metkephamid,3TMS,isomer #11	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4710.3	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #11	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4367.1	Standard non polar	33892256
Metkephamid,3TMS,isomer #11	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	7362.7	Standard polar	33892256
Metkephamid,3TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4697.8	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4371.5	Standard non polar	33892256
Metkephamid,3TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	7332.9	Standard polar	33892256
Metkephamid,3TMS,isomer #13	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	4845.6	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #13	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	4476.3	Standard non polar	33892256
Metkephamid,3TMS,isomer #13	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C	6606.4	Standard polar	33892256
Metkephamid,3TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4732.8	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4443.8	Standard non polar	33892256
Metkephamid,3TMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6592.3	Standard polar	33892256
Metkephamid,3TMS,isomer #15	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4737.0	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #15	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4462.8	Standard non polar	33892256
Metkephamid,3TMS,isomer #15	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6550.0	Standard polar	33892256
Metkephamid,3TMS,isomer #16	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4712.5	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #16	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4460.6	Standard non polar	33892256
Metkephamid,3TMS,isomer #16	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6545.2	Standard polar	33892256
Metkephamid,3TMS,isomer #17	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4855.5	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #17	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4509.6	Standard non polar	33892256
Metkephamid,3TMS,isomer #17	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6644.6	Standard polar	33892256
Metkephamid,3TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4700.7	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4434.2	Standard non polar	33892256
Metkephamid,3TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7149.0	Standard polar	33892256
Metkephamid,3TMS,isomer #19	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4680.8	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #19	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4454.2	Standard non polar	33892256
Metkephamid,3TMS,isomer #19	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7135.6	Standard polar	33892256
Metkephamid,3TMS,isomer #2	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	4840.9	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #2	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	4421.7	Standard non polar	33892256
Metkephamid,3TMS,isomer #2	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	6965.2	Standard polar	33892256
Metkephamid,3TMS,isomer #20	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4847.5	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #20	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4510.7	Standard non polar	33892256
Metkephamid,3TMS,isomer #20	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7240.7	Standard polar	33892256
Metkephamid,3TMS,isomer #21	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4686.8	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #21	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4468.3	Standard non polar	33892256
Metkephamid,3TMS,isomer #21	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7088.7	Standard polar	33892256
Metkephamid,3TMS,isomer #22	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4844.1	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #22	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4530.4	Standard non polar	33892256
Metkephamid,3TMS,isomer #22	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7179.6	Standard polar	33892256
Metkephamid,3TMS,isomer #23	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4850.4	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #23	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4509.8	Standard non polar	33892256
Metkephamid,3TMS,isomer #23	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7181.6	Standard polar	33892256
Metkephamid,3TMS,isomer #24	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4782.1	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #24	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4490.9	Standard non polar	33892256
Metkephamid,3TMS,isomer #24	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7175.3	Standard polar	33892256
Metkephamid,3TMS,isomer #25	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4797.4	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #25	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4505.4	Standard non polar	33892256
Metkephamid,3TMS,isomer #25	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7146.5	Standard polar	33892256
Metkephamid,3TMS,isomer #26	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4785.4	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #26	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4517.1	Standard non polar	33892256
Metkephamid,3TMS,isomer #26	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	7010.9	Standard polar	33892256
Metkephamid,3TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4658.1	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4456.9	Standard non polar	33892256
Metkephamid,3TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7131.9	Standard polar	33892256
Metkephamid,3TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4649.7	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4476.3	Standard non polar	33892256
Metkephamid,3TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6987.1	Standard polar	33892256
Metkephamid,3TMS,isomer #29	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4638.7	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #29	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4492.4	Standard non polar	33892256
Metkephamid,3TMS,isomer #29	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6963.9	Standard polar	33892256
Metkephamid,3TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4715.5	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4385.1	Standard non polar	33892256
Metkephamid,3TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6950.6	Standard polar	33892256
Metkephamid,3TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4643.4	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4440.5	Standard non polar	33892256
Metkephamid,3TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7565.5	Standard polar	33892256
Metkephamid,3TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4711.6	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4391.4	Standard non polar	33892256
Metkephamid,3TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6917.2	Standard polar	33892256
Metkephamid,3TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4707.4	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4401.4	Standard non polar	33892256
Metkephamid,3TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6785.5	Standard polar	33892256
Metkephamid,3TMS,isomer #6	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4766.9	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #6	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4371.6	Standard non polar	33892256
Metkephamid,3TMS,isomer #6	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6975.0	Standard polar	33892256
Metkephamid,3TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4759.8	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4373.6	Standard non polar	33892256
Metkephamid,3TMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6922.4	Standard polar	33892256
Metkephamid,3TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4754.3	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4379.5	Standard non polar	33892256
Metkephamid,3TMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6917.8	Standard polar	33892256
Metkephamid,3TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4893.6	Semi standard non polar	33892256
Metkephamid,3TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4445.7	Standard non polar	33892256
Metkephamid,3TMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	7009.2	Standard polar	33892256
Metkephamid,4TMS,isomer #1	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4845.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #1	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	4438.6	Standard non polar	33892256
Metkephamid,4TMS,isomer #1	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C	6144.1	Standard polar	33892256
Metkephamid,4TMS,isomer #10	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4681.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #10	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4410.9	Standard non polar	33892256
Metkephamid,4TMS,isomer #10	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6526.9	Standard polar	33892256
Metkephamid,4TMS,isomer #11	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4682.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #11	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4411.0	Standard non polar	33892256
Metkephamid,4TMS,isomer #11	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6509.8	Standard polar	33892256
Metkephamid,4TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4720.4	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4381.8	Standard non polar	33892256
Metkephamid,4TMS,isomer #12	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6676.2	Standard polar	33892256
Metkephamid,4TMS,isomer #13	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4706.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #13	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4401.8	Standard non polar	33892256
Metkephamid,4TMS,isomer #13	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6667.8	Standard polar	33892256
Metkephamid,4TMS,isomer #14	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4869.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #14	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4455.7	Standard non polar	33892256
Metkephamid,4TMS,isomer #14	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6746.5	Standard polar	33892256
Metkephamid,4TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4714.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4401.2	Standard non polar	33892256
Metkephamid,4TMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6628.3	Standard polar	33892256
Metkephamid,4TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4863.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4459.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6696.7	Standard polar	33892256
Metkephamid,4TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4891.7	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4455.9	Standard non polar	33892256
Metkephamid,4TMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6701.2	Standard polar	33892256
Metkephamid,4TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4715.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4386.6	Standard non polar	33892256
Metkephamid,4TMS,isomer #18	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7089.0	Standard polar	33892256
Metkephamid,4TMS,isomer #19	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4806.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #19	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4506.9	Standard non polar	33892256
Metkephamid,4TMS,isomer #19	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6271.9	Standard polar	33892256
Metkephamid,4TMS,isomer #2	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4725.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #2	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4405.7	Standard non polar	33892256
Metkephamid,4TMS,isomer #2	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6139.7	Standard polar	33892256
Metkephamid,4TMS,isomer #20	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4829.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #20	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4514.5	Standard non polar	33892256
Metkephamid,4TMS,isomer #20	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6237.4	Standard polar	33892256
Metkephamid,4TMS,isomer #21	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4810.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #21	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4520.9	Standard non polar	33892256
Metkephamid,4TMS,isomer #21	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6236.6	Standard polar	33892256
Metkephamid,4TMS,isomer #22	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4929.8	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #22	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4569.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #22	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6315.6	Standard polar	33892256
Metkephamid,4TMS,isomer #23	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4694.2	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #23	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4483.3	Standard non polar	33892256
Metkephamid,4TMS,isomer #23	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6235.3	Standard polar	33892256
Metkephamid,4TMS,isomer #24	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4672.1	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #24	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4502.5	Standard non polar	33892256
Metkephamid,4TMS,isomer #24	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6230.0	Standard polar	33892256
Metkephamid,4TMS,isomer #25	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4832.2	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #25	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4540.2	Standard non polar	33892256
Metkephamid,4TMS,isomer #25	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6314.4	Standard polar	33892256
Metkephamid,4TMS,isomer #26	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4681.6	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #26	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4510.6	Standard non polar	33892256
Metkephamid,4TMS,isomer #26	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6193.9	Standard polar	33892256
Metkephamid,4TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4839.1	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4559.8	Standard non polar	33892256
Metkephamid,4TMS,isomer #27	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6274.5	Standard polar	33892256
Metkephamid,4TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4844.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4540.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #28	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6281.6	Standard polar	33892256
Metkephamid,4TMS,isomer #29	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4670.4	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #29	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4485.2	Standard non polar	33892256
Metkephamid,4TMS,isomer #29	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6813.5	Standard polar	33892256
Metkephamid,4TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4722.2	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4409.3	Standard non polar	33892256
Metkephamid,4TMS,isomer #3	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6098.4	Standard polar	33892256
Metkephamid,4TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4830.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4532.5	Standard non polar	33892256
Metkephamid,4TMS,isomer #30	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6891.3	Standard polar	33892256
Metkephamid,4TMS,isomer #31	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4850.6	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #31	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4535.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #31	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6889.4	Standard polar	33892256
Metkephamid,4TMS,isomer #32	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4842.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #32	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4551.5	Standard non polar	33892256
Metkephamid,4TMS,isomer #32	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6841.9	Standard polar	33892256
Metkephamid,4TMS,isomer #33	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4774.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #33	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4528.6	Standard non polar	33892256
Metkephamid,4TMS,isomer #33	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6824.8	Standard polar	33892256
Metkephamid,4TMS,isomer #34	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4769.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #34	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4533.4	Standard non polar	33892256
Metkephamid,4TMS,isomer #34	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6707.0	Standard polar	33892256
Metkephamid,4TMS,isomer #35	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4767.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #35	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4542.3	Standard non polar	33892256
Metkephamid,4TMS,isomer #35	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6695.1	Standard polar	33892256
Metkephamid,4TMS,isomer #36	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4638.5	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #36	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4492.4	Standard non polar	33892256
Metkephamid,4TMS,isomer #36	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6684.3	Standard polar	33892256
Metkephamid,4TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4715.3	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4419.3	Standard non polar	33892256
Metkephamid,4TMS,isomer #4	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6099.3	Standard polar	33892256
Metkephamid,4TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4841.7	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4472.9	Standard non polar	33892256
Metkephamid,4TMS,isomer #5	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	6182.9	Standard polar	33892256
Metkephamid,4TMS,isomer #6	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4815.4	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #6	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4452.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #6	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6670.6	Standard polar	33892256
Metkephamid,4TMS,isomer #7	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4825.4	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #7	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4446.4	Standard non polar	33892256
Metkephamid,4TMS,isomer #7	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6650.3	Standard polar	33892256
Metkephamid,4TMS,isomer #8	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4823.9	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #8	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4449.3	Standard non polar	33892256
Metkephamid,4TMS,isomer #8	CSCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6538.4	Standard polar	33892256
Metkephamid,4TMS,isomer #9	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4685.6	Semi standard non polar	33892256
Metkephamid,4TMS,isomer #9	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4401.1	Standard non polar	33892256
Metkephamid,4TMS,isomer #9	CSCCC(C(=O)N[Si](C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6647.0	Standard polar	33892256
Metkephamid,2TBDMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	5275.7	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4690.0	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #1	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	7142.8	Standard polar	33892256
Metkephamid,2TBDMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5339.9	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4768.8	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #10	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7368.0	Standard polar	33892256
Metkephamid,2TBDMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	5250.0	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	4747.2	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #11	CSCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1	7315.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5188.3	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4731.1	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #12	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	7306.6	Standard polar	33892256
Metkephamid,2TBDMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5183.1	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4742.7	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #13	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	7295.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	5190.7	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	4751.9	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #14	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	7169.5	Standard polar	33892256
Metkephamid,2TBDMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5166.4	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4712.8	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #15	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7808.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5159.3	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4720.2	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #16	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7698.8	Standard polar	33892256
Metkephamid,2TBDMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5149.2	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4733.1	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #17	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7691.5	Standard polar	33892256
Metkephamid,2TBDMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	5323.6	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	4706.2	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #2	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C	7163.1	Standard polar	33892256
Metkephamid,2TBDMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5264.8	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4679.9	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #3	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	7629.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5266.6	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4669.0	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #4	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	7607.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	5267.7	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4668.2	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #5	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	7510.1	Standard polar	33892256
Metkephamid,2TBDMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	5260.0	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	4748.6	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #6	CSCCC(C(=O)N[Si](C)(C)C(C)(C)C)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C	6832.6	Standard polar	33892256
Metkephamid,2TBDMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5220.6	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4742.1	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #7	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7339.2	Standard polar	33892256
Metkephamid,2TBDMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5229.5	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4747.2	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #8	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7309.4	Standard polar	33892256
Metkephamid,2TBDMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5246.4	Semi standard non polar	33892256
Metkephamid,2TBDMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4742.6	Standard non polar	33892256
Metkephamid,2TBDMS,isomer #9	CSCCC(C(N)=O)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7298.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metkephamid GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 10V, Positive-QTOF	splash10-0zfr-0630379000-a041b21d65458edd1555	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 20V, Positive-QTOF	splash10-00kf-1974160000-ea1a1f45fb6e52534e5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 40V, Positive-QTOF	splash10-01vn-4920000000-3b26223ac3a713b222d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 10V, Negative-QTOF	splash10-0002-2001290000-b95eeac44eb16dbc1f99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 20V, Negative-QTOF	splash10-0002-9200100000-8c1af1daeac8886edf6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Metkephamid 40V, Negative-QTOF	splash10-0002-9500000000-53da80bbd47edf9e957e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

11594588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metkefamide

METLIN ID

Not Available

PubChem Compound

12917802

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 Metkephamid (HMDB0254677)

MOL for HMDB0254677 (Metkephamid)

3D MOL for HMDB0254677 (Metkephamid)

3D SDF for HMDB0254677 (Metkephamid)

3D-SDF for HMDB0254677 (Metkephamid)

PDB for HMDB0254677 (Metkephamid)

3D PDB for HMDB0254677 (Metkephamid)

SMILES for HMDB0254677 (Metkephamid)

INCHI for HMDB0254677 (Metkephamid)

Structure for HMDB0254677 (Metkephamid)

3D Structure for HMDB0254677 (Metkephamid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra