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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:24:31 UTC

Update Date

2021-09-26 23:08:03 UTC

HMDB ID

HMDB0254216

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lupex

Description

Lupex, also known as met enkephalin, 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 very few articles have been published on Lupex. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lupex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lupex 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

  Mrv1652309112115242D          

 40 41  0  0  0  0            999 V2000
    5.7158  -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
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    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 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
   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
   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
   10.0026   -9.9000    0.0000 C   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
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   12.8605  -11.5500    0.0000 C   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
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  END

HMDB0254216
     RDKit          3D
Lupex
 75 76  0  0  0  0  0  0  0  0999 V2000
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 40 75  1  0
M  END

  Mrv1652309112115242D          

 40 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254216

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)

> <INCHI_KEY>
YFGBQHOOROIVKG-UHFFFAOYSA-N

> <FORMULA>
C27H35N5O7S

> <MOLECULAR_WEIGHT>
573.67

> <EXACT_MASS>
573.225719661

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.62732804930319

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-2.4675270384926917

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509887798812025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612877768798162

> <JCHEM_PKA_STRONGEST_BASIC>
7.72729762278589

> <JCHEM_POLAR_SURFACE_AREA>
199.95

> <JCHEM_REFRACTIVITY>
149.00669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyr-gly-gly-phe-met

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254216
     RDKit          3D
Lupex
 75 76  0  0  0  0  0  0  0  0999 V2000
   -9.6565    1.5218   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1699    1.8811   -1.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041    0.8720   -2.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    1.0779   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    0.9538   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.2621   -1.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.8017   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    0.3779    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.7799    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.2661    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.9558    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0390    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -3.0238    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -2.9225    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -1.8186    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.8596    2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.2183   -0.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.2282   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.8361    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.8215   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.1255    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.5156    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.8562    2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.2350    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.8891   -0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -0.3956   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -1.3066    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -0.6209   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.3878   -2.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -1.3600   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -0.7815   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -1.7108    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -1.2396    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1260    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7495    0.5047    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652    1.0277    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    0.5308   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    1.3088    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    2.3719    0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235    0.2834    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7465    1.8299    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0171    1.9665    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798    0.3873   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    0.6636   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968   -0.2375   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062    2.0239   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.2832   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.2439   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    1.6641   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.6824    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.0389    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.0988    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -2.2341    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -3.8680    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -3.6294    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -1.7457    3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.0027    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.8045   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.8848   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.4621   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.5745    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    2.2632    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    1.5422    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    1.5239   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.4545   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    0.5006   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    1.2166   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -2.4411   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -1.3722   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -2.7843    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.9421    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210    0.7312    3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159    2.0859    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    1.2976   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -0.6717    0.4606 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 16 11  1  0
 37 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 40 75  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      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      12.003 -20.790   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      17.338 -20.790   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672 -23.100   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      25.340 -20.790   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      29.341 -21.560   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      32.008 -23.100   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   31                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0254216
HETATM    1  C1  UNL     1      -9.657   1.522  -0.155  1.00  0.00           C  
HETATM    2  S1  UNL     1      -9.170   1.881  -1.838  1.00  0.00           S  
HETATM    3  C2  UNL     1      -7.904   0.872  -2.504  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.467   1.078  -2.299  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.769   0.954  -1.035  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.312   1.262  -1.233  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.511   0.802  -0.051  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.337   0.378   0.817  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.159   0.780   0.136  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.890   0.266   1.665  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.756  -0.956   1.813  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.734  -2.039   1.006  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.706  -3.024   1.069  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.745  -2.923   1.976  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.807  -1.819   2.843  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.792  -0.860   2.747  1.00  0.00           C  
HETATM   17  N2  UNL     1      -1.323  -0.218  -0.624  1.00  0.00           N  
HETATM   18  C14 UNL     1      -0.006  -0.228  -0.385  1.00  0.00           C  
HETATM   19  O2  UNL     1       0.266   0.836   0.543  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.359  -0.821  -0.587  1.00  0.00           C  
HETATM   21  N3  UNL     1       2.123  -0.125   0.379  1.00  0.00           N  
HETATM   22  C16 UNL     1       2.786   0.516   1.368  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.857   0.856   2.449  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.062   1.235   0.709  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.550   0.889  -0.515  1.00  0.00           N  
HETATM   26  C18 UNL     1       5.168  -0.396  -0.783  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.157  -1.307   0.028  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.877  -0.621  -2.082  1.00  0.00           C  
HETATM   29  N5  UNL     1       5.967   0.388  -2.995  1.00  0.00           N  
HETATM   30  C20 UNL     1       7.187  -1.360  -1.782  1.00  0.00           C  
HETATM   31  C21 UNL     1       7.905  -0.782  -0.652  1.00  0.00           C  
HETATM   32  C22 UNL     1       8.294  -1.711   0.341  1.00  0.00           C  
HETATM   33  C23 UNL     1       8.902  -1.240   1.477  1.00  0.00           C  
HETATM   34  C24 UNL     1       9.136   0.126   1.667  1.00  0.00           C  
HETATM   35  O5  UNL     1       9.749   0.505   2.843  1.00  0.00           O  
HETATM   36  C25 UNL     1       8.765   1.028   0.714  1.00  0.00           C  
HETATM   37  C26 UNL     1       8.136   0.531  -0.458  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.297   1.309   0.222  1.00  0.00           C  
HETATM   39  O6  UNL     1      -6.212   2.372   0.853  1.00  0.00           O  
HETATM   40  O7  UNL     1      -7.024   0.283   0.922  1.00  0.00           O  
HETATM   41  H1  UNL     1     -10.747   1.830   0.010  1.00  0.00           H  
HETATM   42  H2  UNL     1      -9.017   1.966   0.598  1.00  0.00           H  
HETATM   43  H3  UNL     1      -9.680   0.387  -0.030  1.00  0.00           H  
HETATM   44  H4  UNL     1      -8.115   0.664  -3.609  1.00  0.00           H  
HETATM   45  H5  UNL     1      -8.097  -0.238  -2.086  1.00  0.00           H  
HETATM   46  H6  UNL     1      -6.106   2.024  -2.842  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.995   0.283  -3.042  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.603  -0.244  -0.902  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.888   1.664  -2.026  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.550   1.682   0.202  1.00  0.00           H  
HETATM   51  H11 UNL     1      -2.214   1.039   2.332  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.896  -0.099   1.722  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.883  -2.234   0.320  1.00  0.00           H  
HETATM   54  H14 UNL     1      -3.682  -3.868   0.371  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.588  -3.629   2.017  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.594  -1.746   3.535  1.00  0.00           H  
HETATM   57  H17 UNL     1      -3.753   0.003   3.428  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.902  -0.804  -1.283  1.00  0.00           H  
HETATM   59  H19 UNL     1       1.363  -1.885  -0.585  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.696  -0.462  -1.625  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.233  -0.574   1.330  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.400   2.263   0.507  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.700   1.542   1.545  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.433   1.524  -1.367  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.170  -1.455  -2.552  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.093   0.501  -3.588  1.00  0.00           H  
HETATM   67  H27 UNL     1       6.500   1.217  -2.868  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.922  -2.441  -1.595  1.00  0.00           H  
HETATM   69  H29 UNL     1       7.834  -1.372  -2.702  1.00  0.00           H  
HETATM   70  H30 UNL     1       8.105  -2.784   0.165  1.00  0.00           H  
HETATM   71  H31 UNL     1       9.208  -1.942   2.230  1.00  0.00           H  
HETATM   72  H32 UNL     1       9.221   0.731   3.653  1.00  0.00           H  
HETATM   73  H33 UNL     1       8.916   2.086   0.831  1.00  0.00           H  
HETATM   74  H34 UNL     1       7.849   1.298  -1.162  1.00  0.00           H  
HETATM   75  H35 UNL     1      -7.004  -0.672   0.461  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   38   48
CONECT    6    7   49
CONECT    7    8    8    9
CONECT    9   10   17   50
CONECT   10   11   51   52
CONECT   11   12   12   16
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15   55
CONECT   15   16   16   56
CONECT   16   57
CONECT   17   18   58
CONECT   18   19   19   20
CONECT   20   21   59   60
CONECT   21   22   61
CONECT   22   23   23   24
CONECT   24   25   62   63
CONECT   25   26   64
CONECT   26   27   27   28
CONECT   28   29   30   65
CONECT   29   66   67
CONECT   30   31   68   69
CONECT   31   32   32   37
CONECT   32   33   70
CONECT   33   34   34   71
CONECT   34   35   36
CONECT   35   72
CONECT   36   37   37   73
CONECT   37   74
CONECT   38   39   39   40
CONECT   40   75
END

HMDB0254216
     RDKit          3D
Lupex
 75 76  0  0  0  0  0  0  0  0999 V2000
   -9.6565    1.5218   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1699    1.8811   -1.8380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9041    0.8720   -2.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673    1.0779   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687    0.9538   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    1.2621   -1.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108    0.8017   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    0.3779    0.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    0.7799    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.2661    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.9558    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0390    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -3.0238    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -2.9225    1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071   -1.8186    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.8596    2.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -0.2183   -0.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.2282   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.8361    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -0.8215   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -0.1255    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.5156    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    0.8562    2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.2350    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.8891   -0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -0.3956   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -1.3066    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -0.6209   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.3878   -2.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872   -1.3600   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -0.7815   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -1.7108    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9022   -1.2396    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.1260    1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7495    0.5047    2.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652    1.0277    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    0.5308   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2969    1.3088    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    2.3719    0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0235    0.2834    0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7465    1.8299    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0171    1.9665    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6798    0.3873   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1145    0.6636   -3.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968   -0.2375   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062    2.0239   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.2832   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032   -0.2439   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    1.6641   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.6824    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.0389    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.0988    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829   -2.2341    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -3.8680    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -3.6294    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -1.7457    3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.0027    3.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.8045   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -1.8848   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.4621   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.5745    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997    2.2632    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    1.5422    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    1.5239   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.4545   -2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933    0.5006   -3.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    1.2166   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9215   -2.4411   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340   -1.3722   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -2.7843    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077   -1.9421    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210    0.7312    3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9159    2.0859    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8488    1.2976   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -0.6717    0.4606 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
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 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
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  5 38  1  0
 38 39  2  0
 38 40  1  0
 16 11  1  0
 37 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  6 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-4-(methylsulfanyl)butanoate	HMDB
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-4-(methylsulphanyl)butanoate	HMDB
2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-4-(methylsulphanyl)butanoic acid	HMDB
5 Methionine enkephalin	HMDB
5-Methionine enkephalin	HMDB
Enkephalin, 5-methionine	HMDB
Enkephalin, methionine	HMDB
Met enkephalin	HMDB
Met(5)-enkephalin	HMDB
Methionine enkephalin	HMDB
Met-enkephalin	MeSH

Chemical Formula

C₂₇H₃₅N₅O₇S

Average Molecular Weight

573.67

Monoisotopic Molecular Weight

573.225719661

IUPAC Name

2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

tyr-gly-gly-phe-met

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)

InChI Key

YFGBQHOOROIVKG-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Thia fatty acid
Aralkylamine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Sulfenyl compound
Thioether
Dialkylthioether
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organosulfur compound
Organic oxygen compound
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	0.28	ALOGPS
logP	-2.5	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	199.95 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	149.01 m³·mol⁻¹	ChemAxon
Polarizability	59.63 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]+	218.924	30932474
DeepCCS	[M-H]-	216.529	30932474
DeepCCS	[M-2H]-	249.412	30932474
DeepCCS	[M+Na]+	224.837	30932474
AllCCS	[M+H]+	230.8	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	231.6	32859911
AllCCS	[M+Na]+	231.9	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	210.5	32859911
AllCCS	[M+HCOO]-	213.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lupex	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	5122.7	Standard polar	33892256
Lupex	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	3316.8	Standard non polar	33892256
Lupex	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O	5391.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lupex,3TMS,isomer #1	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4777.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #1	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	4201.1	Standard non polar	33892256
Lupex,3TMS,isomer #1	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	6400.0	Standard polar	33892256
Lupex,3TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4878.1	Semi standard non polar	33892256
Lupex,3TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4369.4	Standard non polar	33892256
Lupex,3TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	6561.3	Standard polar	33892256
Lupex,3TMS,isomer #11	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4676.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #11	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4261.5	Standard non polar	33892256
Lupex,3TMS,isomer #11	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6946.7	Standard polar	33892256
Lupex,3TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4666.4	Semi standard non polar	33892256
Lupex,3TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4287.7	Standard non polar	33892256
Lupex,3TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6942.9	Standard polar	33892256
Lupex,3TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4677.5	Semi standard non polar	33892256
Lupex,3TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4267.3	Standard non polar	33892256
Lupex,3TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6786.9	Standard polar	33892256
Lupex,3TMS,isomer #14	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4692.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #14	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4334.1	Standard non polar	33892256
Lupex,3TMS,isomer #14	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6995.1	Standard polar	33892256
Lupex,3TMS,isomer #15	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4677.6	Semi standard non polar	33892256
Lupex,3TMS,isomer #15	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4330.8	Standard non polar	33892256
Lupex,3TMS,isomer #15	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6821.5	Standard polar	33892256
Lupex,3TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4697.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4347.7	Standard non polar	33892256
Lupex,3TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6837.7	Standard polar	33892256
Lupex,3TMS,isomer #17	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4697.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #17	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4221.7	Standard non polar	33892256
Lupex,3TMS,isomer #17	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6548.2	Standard polar	33892256
Lupex,3TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4704.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4270.0	Standard non polar	33892256
Lupex,3TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6550.8	Standard polar	33892256
Lupex,3TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4729.0	Semi standard non polar	33892256
Lupex,3TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4293.0	Standard non polar	33892256
Lupex,3TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6553.9	Standard polar	33892256
Lupex,3TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4650.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	4158.4	Standard non polar	33892256
Lupex,3TMS,isomer #2	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	6898.2	Standard polar	33892256
Lupex,3TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4737.0	Semi standard non polar	33892256
Lupex,3TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4279.6	Standard non polar	33892256
Lupex,3TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6516.3	Standard polar	33892256
Lupex,3TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4825.5	Semi standard non polar	33892256
Lupex,3TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4320.5	Standard non polar	33892256
Lupex,3TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6612.8	Standard polar	33892256
Lupex,3TMS,isomer #22	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4577.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #22	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4237.3	Standard non polar	33892256
Lupex,3TMS,isomer #22	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7114.1	Standard polar	33892256
Lupex,3TMS,isomer #23	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4560.5	Semi standard non polar	33892256
Lupex,3TMS,isomer #23	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4265.8	Standard non polar	33892256
Lupex,3TMS,isomer #23	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	7117.5	Standard polar	33892256
Lupex,3TMS,isomer #24	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4578.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #24	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4252.3	Standard non polar	33892256
Lupex,3TMS,isomer #24	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	6949.6	Standard polar	33892256
Lupex,3TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4584.2	Semi standard non polar	33892256
Lupex,3TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4290.0	Standard non polar	33892256
Lupex,3TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	7132.9	Standard polar	33892256
Lupex,3TMS,isomer #26	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4579.3	Semi standard non polar	33892256
Lupex,3TMS,isomer #26	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4295.3	Standard non polar	33892256
Lupex,3TMS,isomer #26	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6946.0	Standard polar	33892256
Lupex,3TMS,isomer #27	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4601.2	Semi standard non polar	33892256
Lupex,3TMS,isomer #27	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4303.2	Standard non polar	33892256
Lupex,3TMS,isomer #27	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6974.5	Standard polar	33892256
Lupex,3TMS,isomer #28	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4700.5	Semi standard non polar	33892256
Lupex,3TMS,isomer #28	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4317.6	Standard non polar	33892256
Lupex,3TMS,isomer #28	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6648.6	Standard polar	33892256
Lupex,3TMS,isomer #29	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4716.8	Semi standard non polar	33892256
Lupex,3TMS,isomer #29	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4352.0	Standard non polar	33892256
Lupex,3TMS,isomer #29	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6635.3	Standard polar	33892256
Lupex,3TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4659.3	Semi standard non polar	33892256
Lupex,3TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4203.5	Standard non polar	33892256
Lupex,3TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6905.5	Standard polar	33892256
Lupex,3TMS,isomer #30	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4722.7	Semi standard non polar	33892256
Lupex,3TMS,isomer #30	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4335.7	Standard non polar	33892256
Lupex,3TMS,isomer #30	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6601.6	Standard polar	33892256
Lupex,3TMS,isomer #31	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4841.3	Semi standard non polar	33892256
Lupex,3TMS,isomer #31	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4377.8	Standard non polar	33892256
Lupex,3TMS,isomer #31	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6696.5	Standard polar	33892256
Lupex,3TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4723.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4391.4	Standard non polar	33892256
Lupex,3TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6679.5	Standard polar	33892256
Lupex,3TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4710.3	Semi standard non polar	33892256
Lupex,3TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4395.9	Standard non polar	33892256
Lupex,3TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6632.6	Standard polar	33892256
Lupex,3TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4847.1	Semi standard non polar	33892256
Lupex,3TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4432.2	Standard non polar	33892256
Lupex,3TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6737.8	Standard polar	33892256
Lupex,3TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4741.5	Semi standard non polar	33892256
Lupex,3TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4415.2	Standard non polar	33892256
Lupex,3TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6629.7	Standard polar	33892256
Lupex,3TMS,isomer #36	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4861.7	Semi standard non polar	33892256
Lupex,3TMS,isomer #36	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4469.6	Standard non polar	33892256
Lupex,3TMS,isomer #36	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6725.5	Standard polar	33892256
Lupex,3TMS,isomer #37	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4868.2	Semi standard non polar	33892256
Lupex,3TMS,isomer #37	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4432.7	Standard non polar	33892256
Lupex,3TMS,isomer #37	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6692.2	Standard polar	33892256
Lupex,3TMS,isomer #38	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4596.6	Semi standard non polar	33892256
Lupex,3TMS,isomer #38	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4347.9	Standard non polar	33892256
Lupex,3TMS,isomer #38	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7166.5	Standard polar	33892256
Lupex,3TMS,isomer #39	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4594.7	Semi standard non polar	33892256
Lupex,3TMS,isomer #39	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4346.6	Standard non polar	33892256
Lupex,3TMS,isomer #39	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6993.9	Standard polar	33892256
Lupex,3TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4681.0	Semi standard non polar	33892256
Lupex,3TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4222.4	Standard non polar	33892256
Lupex,3TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6917.2	Standard polar	33892256
Lupex,3TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4590.2	Semi standard non polar	33892256
Lupex,3TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4369.4	Standard non polar	33892256
Lupex,3TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	7004.2	Standard polar	33892256
Lupex,3TMS,isomer #41	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4601.7	Semi standard non polar	33892256
Lupex,3TMS,isomer #41	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4408.1	Standard non polar	33892256
Lupex,3TMS,isomer #41	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O	7052.6	Standard polar	33892256
Lupex,3TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4678.1	Semi standard non polar	33892256
Lupex,3TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4208.1	Standard non polar	33892256
Lupex,3TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6749.5	Standard polar	33892256
Lupex,3TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4781.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4251.1	Standard non polar	33892256
Lupex,3TMS,isomer #6	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6485.3	Standard polar	33892256
Lupex,3TMS,isomer #7	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4778.7	Semi standard non polar	33892256
Lupex,3TMS,isomer #7	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4312.5	Standard non polar	33892256
Lupex,3TMS,isomer #7	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6518.8	Standard polar	33892256
Lupex,3TMS,isomer #8	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4808.9	Semi standard non polar	33892256
Lupex,3TMS,isomer #8	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4343.4	Standard non polar	33892256
Lupex,3TMS,isomer #8	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6511.5	Standard polar	33892256
Lupex,3TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4822.4	Semi standard non polar	33892256
Lupex,3TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	4322.2	Standard non polar	33892256
Lupex,3TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O	6473.6	Standard polar	33892256
Lupex,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4659.1	Semi standard non polar	33892256
Lupex,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	4190.7	Standard non polar	33892256
Lupex,4TMS,isomer #1	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C	6065.0	Standard polar	33892256
Lupex,4TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4570.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4234.8	Standard non polar	33892256
Lupex,4TMS,isomer #10	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6462.6	Standard polar	33892256
Lupex,4TMS,isomer #11	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4606.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #11	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4247.8	Standard non polar	33892256
Lupex,4TMS,isomer #11	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6489.6	Standard polar	33892256
Lupex,4TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	4697.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	4277.1	Standard non polar	33892256
Lupex,4TMS,isomer #12	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	6179.9	Standard polar	33892256
Lupex,4TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	4699.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	4305.4	Standard non polar	33892256
Lupex,4TMS,isomer #13	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	6163.8	Standard polar	33892256
Lupex,4TMS,isomer #14	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	4708.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #14	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	4291.2	Standard non polar	33892256
Lupex,4TMS,isomer #14	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	6135.4	Standard polar	33892256
Lupex,4TMS,isomer #15	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=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	4823.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #15	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=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	4331.1	Standard non polar	33892256
Lupex,4TMS,isomer #15	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=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	6208.3	Standard polar	33892256
Lupex,4TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	4706.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	4349.2	Standard non polar	33892256
Lupex,4TMS,isomer #16	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	6201.2	Standard polar	33892256
Lupex,4TMS,isomer #17	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	4699.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #17	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	4349.1	Standard non polar	33892256
Lupex,4TMS,isomer #17	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	6159.0	Standard polar	33892256
Lupex,4TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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)C(=O)O	4814.0	Semi standard non polar	33892256
Lupex,4TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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)C(=O)O	4383.4	Standard non polar	33892256
Lupex,4TMS,isomer #18	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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)C(=O)O	6238.0	Standard polar	33892256
Lupex,4TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	4732.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	4367.3	Standard non polar	33892256
Lupex,4TMS,isomer #19	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	6158.5	Standard polar	33892256
Lupex,4TMS,isomer #2	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4666.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #2	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4230.3	Standard non polar	33892256
Lupex,4TMS,isomer #2	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6067.7	Standard polar	33892256
Lupex,4TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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)C(=O)O	4838.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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)C(=O)O	4412.4	Standard non polar	33892256
Lupex,4TMS,isomer #20	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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)C(=O)O	6226.7	Standard polar	33892256
Lupex,4TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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)C(=O)O	4858.3	Semi standard non polar	33892256
Lupex,4TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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)C(=O)O	4383.8	Standard non polar	33892256
Lupex,4TMS,isomer #21	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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)C(=O)O	6202.4	Standard polar	33892256
Lupex,4TMS,isomer #22	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	4639.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #22	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	4299.6	Standard non polar	33892256
Lupex,4TMS,isomer #22	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	6652.0	Standard polar	33892256
Lupex,4TMS,isomer #23	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	4630.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #23	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	4286.8	Standard non polar	33892256
Lupex,4TMS,isomer #23	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	6512.1	Standard polar	33892256
Lupex,4TMS,isomer #24	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	4630.9	Semi standard non polar	33892256
Lupex,4TMS,isomer #24	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	4309.1	Standard non polar	33892256
Lupex,4TMS,isomer #24	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	6523.2	Standard polar	33892256
Lupex,4TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	4640.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	4346.0	Standard non polar	33892256
Lupex,4TMS,isomer #25	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	6561.7	Standard polar	33892256
Lupex,4TMS,isomer #26	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4614.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #26	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4260.9	Standard non polar	33892256
Lupex,4TMS,isomer #26	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6205.3	Standard polar	33892256
Lupex,4TMS,isomer #27	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4607.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #27	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4294.3	Standard non polar	33892256
Lupex,4TMS,isomer #27	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6196.7	Standard polar	33892256
Lupex,4TMS,isomer #28	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4611.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #28	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4277.5	Standard non polar	33892256
Lupex,4TMS,isomer #28	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6168.5	Standard polar	33892256
Lupex,4TMS,isomer #29	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4749.3	Semi standard non polar	33892256
Lupex,4TMS,isomer #29	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4316.5	Standard non polar	33892256
Lupex,4TMS,isomer #29	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6250.5	Standard polar	33892256
Lupex,4TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4678.1	Semi standard non polar	33892256
Lupex,4TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4254.4	Standard non polar	33892256
Lupex,4TMS,isomer #3	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6070.2	Standard polar	33892256
Lupex,4TMS,isomer #30	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4631.8	Semi standard non polar	33892256
Lupex,4TMS,isomer #30	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4323.5	Standard non polar	33892256
Lupex,4TMS,isomer #30	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6208.6	Standard polar	33892256
Lupex,4TMS,isomer #31	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4620.1	Semi standard non polar	33892256
Lupex,4TMS,isomer #31	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4325.4	Standard non polar	33892256
Lupex,4TMS,isomer #31	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6166.3	Standard polar	33892256
Lupex,4TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4763.7	Semi standard non polar	33892256
Lupex,4TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4357.6	Standard non polar	33892256
Lupex,4TMS,isomer #32	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6255.1	Standard polar	33892256
Lupex,4TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4648.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4337.8	Standard non polar	33892256
Lupex,4TMS,isomer #33	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6177.2	Standard polar	33892256
Lupex,4TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4782.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4381.2	Standard non polar	33892256
Lupex,4TMS,isomer #34	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6254.7	Standard polar	33892256
Lupex,4TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4804.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4355.6	Standard non polar	33892256
Lupex,4TMS,isomer #35	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6230.4	Standard polar	33892256
Lupex,4TMS,isomer #36	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4538.9	Semi standard non polar	33892256
Lupex,4TMS,isomer #36	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4291.9	Standard non polar	33892256
Lupex,4TMS,isomer #36	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6782.9	Standard polar	33892256
Lupex,4TMS,isomer #37	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4526.1	Semi standard non polar	33892256
Lupex,4TMS,isomer #37	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4279.8	Standard non polar	33892256
Lupex,4TMS,isomer #37	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6632.8	Standard polar	33892256
Lupex,4TMS,isomer #38	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4522.3	Semi standard non polar	33892256
Lupex,4TMS,isomer #38	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4298.4	Standard non polar	33892256
Lupex,4TMS,isomer #38	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6651.5	Standard polar	33892256
Lupex,4TMS,isomer #39	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4547.2	Semi standard non polar	33892256
Lupex,4TMS,isomer #39	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4319.9	Standard non polar	33892256
Lupex,4TMS,isomer #39	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6659.1	Standard polar	33892256
Lupex,4TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4691.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4241.4	Standard non polar	33892256
Lupex,4TMS,isomer #4	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6039.3	Standard polar	33892256
Lupex,4TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	4651.7	Semi standard non polar	33892256
Lupex,4TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	4370.0	Standard non polar	33892256
Lupex,4TMS,isomer #40	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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	6313.3	Standard polar	33892256
Lupex,4TMS,isomer #41	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	4649.9	Semi standard non polar	33892256
Lupex,4TMS,isomer #41	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	4375.2	Standard non polar	33892256
Lupex,4TMS,isomer #41	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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	6276.1	Standard polar	33892256
Lupex,4TMS,isomer #42	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	4792.0	Semi standard non polar	33892256
Lupex,4TMS,isomer #42	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	4406.7	Standard non polar	33892256
Lupex,4TMS,isomer #42	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=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	6362.8	Standard polar	33892256
Lupex,4TMS,isomer #43	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	4660.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #43	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	4398.6	Standard non polar	33892256
Lupex,4TMS,isomer #43	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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	6268.9	Standard polar	33892256
Lupex,4TMS,isomer #44	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	4798.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #44	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	4444.9	Standard non polar	33892256
Lupex,4TMS,isomer #44	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=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	6346.6	Standard polar	33892256
Lupex,4TMS,isomer #45	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	4818.5	Semi standard non polar	33892256
Lupex,4TMS,isomer #45	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	4416.3	Standard non polar	33892256
Lupex,4TMS,isomer #45	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(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	6325.9	Standard polar	33892256
Lupex,4TMS,isomer #46	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	4657.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #46	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	4434.3	Standard non polar	33892256
Lupex,4TMS,isomer #46	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(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)C(=O)O	6303.1	Standard polar	33892256
Lupex,4TMS,isomer #47	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	4805.0	Semi standard non polar	33892256
Lupex,4TMS,isomer #47	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	4476.1	Standard non polar	33892256
Lupex,4TMS,isomer #47	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=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)C(=O)O	6384.2	Standard polar	33892256
Lupex,4TMS,isomer #48	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	4813.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #48	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	4464.4	Standard non polar	33892256
Lupex,4TMS,isomer #48	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CN(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)C(=O)O	6351.3	Standard polar	33892256
Lupex,4TMS,isomer #49	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	4824.9	Semi standard non polar	33892256
Lupex,4TMS,isomer #49	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	4481.2	Standard non polar	33892256
Lupex,4TMS,isomer #49	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CN(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)C(=O)O	6346.2	Standard polar	33892256
Lupex,4TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4776.1	Semi standard non polar	33892256
Lupex,4TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4281.9	Standard non polar	33892256
Lupex,4TMS,isomer #5	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6118.8	Standard polar	33892256
Lupex,4TMS,isomer #50	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4557.0	Semi standard non polar	33892256
Lupex,4TMS,isomer #50	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4371.9	Standard non polar	33892256
Lupex,4TMS,isomer #50	CSCCC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CN(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6694.3	Standard polar	33892256
Lupex,4TMS,isomer #6	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4586.4	Semi standard non polar	33892256
Lupex,4TMS,isomer #6	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4196.0	Standard non polar	33892256
Lupex,4TMS,isomer #6	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6598.5	Standard polar	33892256
Lupex,4TMS,isomer #7	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4564.9	Semi standard non polar	33892256
Lupex,4TMS,isomer #7	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4220.2	Standard non polar	33892256
Lupex,4TMS,isomer #7	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6603.4	Standard polar	33892256
Lupex,4TMS,isomer #8	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4571.6	Semi standard non polar	33892256
Lupex,4TMS,isomer #8	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4195.3	Standard non polar	33892256
Lupex,4TMS,isomer #8	CSCCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	6465.9	Standard polar	33892256
Lupex,4TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4582.8	Semi standard non polar	33892256
Lupex,4TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4244.5	Standard non polar	33892256
Lupex,4TMS,isomer #9	CSCCC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)CN(C(=O)CNC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6618.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lupex GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 20V, Positive-QTOF	splash10-002b-0269550000-b73874e3df1c96c2f711	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 40V, Positive-QTOF	splash10-00di-0930000000-d673c843e4a18e0d8b82	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 30V, Positive-QTOF	splash10-00fr-0791000000-cd41701043905a95ba86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 10V, Positive-QTOF	splash10-00di-0000090000-1ab4ca0e9ce28a1d86ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 20V, Positive-QTOF	splash10-002b-0269550000-81c233090a638da128e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 50V, Positive-QTOF	splash10-00dr-0900000000-4f27614fab75579d2072	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 50V, Positive-QTOF	splash10-00dr-0900000000-bd5fbece00fac583966b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lupex 30V, Positive-QTOF	splash10-00fr-0791000000-5a45a1fa3fa15d6b33e7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 10V, Negative-QTOF	splash10-00fr-0000190000-31a1ed0c173a48921759	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 20V, Negative-QTOF	splash10-0002-9331430000-c4f9ef050fa232325419	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 40V, Negative-QTOF	splash10-0002-9731000000-3dcada64b27cdab5dd3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 10V, Positive-QTOF	splash10-00fr-0000190000-964a2381e617e8ebd07a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 20V, Positive-QTOF	splash10-053s-4417970000-b7374e8f6edc920053f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lupex 40V, Positive-QTOF	splash10-03di-6900100000-ea287356e7882faf4db5	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	¹³C NMR Spectrum (1D, 400 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, 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	¹³C NMR Spectrum (1D, 600 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	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	¹³C NMR Spectrum (1D, 900 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

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

39023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42785

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 Lupex (HMDB0254216)

MOL for HMDB0254216 (Lupex)

3D MOL for HMDB0254216 (Lupex)

3D SDF for HMDB0254216 (Lupex)

3D-SDF for HMDB0254216 (Lupex)

PDB for HMDB0254216 (Lupex)

3D PDB for HMDB0254216 (Lupex)

SMILES for HMDB0254216 (Lupex)

INCHI for HMDB0254216 (Lupex)

Structure for HMDB0254216 (Lupex)

3D Structure for HMDB0254216 (Lupex)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra