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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:46:27 UTC

Update Date

2021-09-26 23:15:09 UTC

HMDB ID

HMDB0258340

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid

Description

(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid, also known as 3-({3-[(4-carbamimidoylphenyl)formamido]-1-hydroxypropylidene}amino)-2-(4-ethylbenzenesulfonamido)propanoate, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid 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

  Mrv1652309112121462D          

 34 35  0  0  0  0            999 V2000
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0258340
     RDKit          3D
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)su...
 61 62  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4329    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398    2.5423    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    1.6221    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    2.1331   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.3048   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.0167   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.0176   -2.5995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8432   -0.1895   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.5208   -3.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -2.2935   -1.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.0260   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.9919   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.6877    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.4332    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -1.4368   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.1590    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3264    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.7847    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.2465    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -2.3612    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -0.3927    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -0.4957   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.3048   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    1.3096   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    2.2026   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    2.1250   -2.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    3.2061   -3.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.4246   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.6111   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -2.8560    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -3.5445    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -3.0063    1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.4945   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.3343   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    2.1790    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396    1.5844    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.3665    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726    2.1562    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    3.5641    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    3.1469   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    1.7029   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -3.2045   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.8963   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.2804   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.0157   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.5302    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1409    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.5739    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.1277    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.7330    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.9262    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.2623    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    0.1901   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.4260   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    3.7710   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.3400   -4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.2145   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7204   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -3.8324    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -1.5196   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -0.0574    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 24 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 11 43  1  0
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 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
M  END

  Mrv1652309112121462D          

 34 35  0  0  0  0            999 V2000
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258340

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C1=CC=C(C=C1)C(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5O6S/c1-2-14-3-9-17(10-4-14)34(32,33)27-18(22(30)31)13-26-19(28)11-12-25-21(29)16-7-5-15(6-8-16)20(23)24/h3-10,18,27H,2,11-13H2,1H3,(H3,23,24)(H,25,29)(H,26,28)(H,30,31)

> <INCHI_KEY>
YHPJWEBFMVJNND-UHFFFAOYSA-N

> <FORMULA>
C22H27N5O6S

> <MOLECULAR_WEIGHT>
489.55

> <EXACT_MASS>
489.168204783

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33078781303584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[(4-carbamimidoylphenyl)formamido]propanamido}-2-(4-ethylbenzenesulfonamido)propanoic acid

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.266042149452784

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.27012235220725

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.787949372981811

> <JCHEM_PKA_STRONGEST_BASIC>
11.04555590479637

> <JCHEM_POLAR_SURFACE_AREA>
191.54

> <JCHEM_REFRACTIVITY>
135.82420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(4-carbamimidoylphenyl)formamido]propanamido}-2-(4-ethylbenzenesulfonamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258340
     RDKit          3D
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)su...
 61 62  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4329    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398    2.5423    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    1.6221    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    2.1331   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.3048   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.0167   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.0176   -2.5995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8432   -0.1895   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.5208   -3.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -2.2935   -1.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.0260   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.9919   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.6877    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.4332    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -1.4368   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.1590    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3264    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.7847    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.2465    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -2.3612    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -0.3927    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -0.4957   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.3048   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    1.3096   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    2.2026   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    2.1250   -2.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    3.2061   -3.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.4246   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.6111   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -2.8560    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -3.5445    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -3.0063    1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.4945   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.3343   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    2.1790    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396    1.5844    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.3665    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726    2.1562    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    3.5641    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    3.1469   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    1.7029   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -3.2045   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.8963   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.2804   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.0157   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.5302    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1409    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.5739    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.1277    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.7330    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.9262    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.2623    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    0.1901   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.4260   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    3.7710   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.3400   -4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.2145   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7204   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -3.8324    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -1.5196   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -0.0574    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 24 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.334 -10.010   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.104 -11.344   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -8.676   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      18.672 -13.860   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   13   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0258340
HETATM    1  C1  UNL     1      -6.384   2.433   2.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.040   2.542   0.976  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.260   1.622   0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.133   2.133  -0.581  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.419   1.305  -1.412  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.851  -0.017  -1.576  1.00  0.00           C  
HETATM    7  S1  UNL     1      -3.873  -1.018  -2.599  1.00  0.00           S  
HETATM    8  O1  UNL     1      -2.843  -0.190  -3.322  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.797  -1.521  -3.714  1.00  0.00           O  
HETATM   10  N1  UNL     1      -3.210  -2.294  -1.722  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.401  -2.026  -0.621  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.872  -1.992  -0.851  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.213  -1.688   0.308  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.085  -1.433   0.797  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.076  -1.437  -0.023  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.417  -1.159   2.199  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.666  -0.326   2.381  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.830  -0.785   1.811  1.00  0.00           N  
HETATM   19  C12 UNL     1       4.980  -1.246   1.254  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.541  -2.361   1.495  1.00  0.00           O  
HETATM   21  C13 UNL     1       5.690  -0.393   0.252  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.989  -0.496  -0.078  1.00  0.00           C  
HETATM   23  C15 UNL     1       7.661   0.305  -0.994  1.00  0.00           C  
HETATM   24  C16 UNL     1       6.914   1.310  -1.622  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.520   2.203  -2.608  1.00  0.00           C  
HETATM   26  N4  UNL     1       8.733   2.125  -2.963  1.00  0.00           N  
HETATM   27  N5  UNL     1       6.662   3.206  -3.171  1.00  0.00           N  
HETATM   28  C18 UNL     1       5.590   1.425  -1.297  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.960   0.611  -0.386  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.821  -2.856   0.513  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.913  -3.544   0.365  1.00  0.00           O  
HETATM   32  O6  UNL     1      -2.197  -3.006   1.739  1.00  0.00           O  
HETATM   33  C21 UNL     1      -5.948  -0.494  -0.937  1.00  0.00           C  
HETATM   34  C22 UNL     1      -6.683   0.334  -0.094  1.00  0.00           C  
HETATM   35  H1  UNL     1      -5.305   2.179   2.196  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.840   1.584   2.869  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.533   3.366   2.879  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.073   2.156   0.991  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.951   3.564   0.577  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.882   3.147  -0.398  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.540   1.703  -1.916  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.659  -3.204  -1.760  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.570  -0.896  -0.393  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.740  -1.280  -1.684  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.560  -3.016  -1.273  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.909  -1.530   1.194  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.546  -2.141   2.742  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.602  -0.574   2.716  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.743  -0.128   3.502  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.361   0.733   1.980  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.682  -1.926   2.585  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.579  -1.262   0.415  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.698   0.190  -1.209  1.00  0.00           H  
HETATM   54  H20 UNL     1       9.415   1.426  -2.590  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.106   3.771  -2.507  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.624   3.340  -4.171  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.971   2.215  -1.788  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.910   0.720  -0.128  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.270  -3.832   2.316  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.307  -1.520  -1.032  1.00  0.00           H  
HETATM   61  H27 UNL     1      -7.558  -0.057   0.413  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4   34
CONECT    4    5   40
CONECT    5    6    6   41
CONECT    6    7   33
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   42
CONECT   11   12   30   43
CONECT   12   13   44   45
CONECT   13   14   46
CONECT   14   15   15   16
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   51
CONECT   19   20   20   21
CONECT   21   22   22   29
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   26   54
CONECT   27   55   56
CONECT   28   29   29   57
CONECT   29   58
CONECT   30   31   31   32
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   61
END

HMDB0258340
     RDKit          3D
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)su...
 61 62  0  0  0  0  0  0  0  0999 V2000
   -6.3839    2.4329    2.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398    2.5423    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601    1.6221    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    2.1331   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4190    1.3048   -1.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.0167   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.0176   -2.5995 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8432   -0.1895   -3.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -1.5208   -3.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -2.2935   -1.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -2.0260   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.9919   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -1.6877    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.4332    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -1.4368   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.1590    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.3264    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.7847    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9801   -1.2465    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -2.3612    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -0.3927    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -0.4957   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.3048   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144    1.3096   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203    2.2026   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    2.1250   -2.9628 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615    3.2061   -3.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    1.4246   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.6111   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -2.8560    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125   -3.5445    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -3.0063    1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.4945   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    0.3343   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    2.1790    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8396    1.5844    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5326    3.3665    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0726    2.1562    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514    3.5641    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    3.1469   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    1.7029   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -3.2045   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.8963   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -1.2804   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -3.0157   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.5302    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.1409    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.5739    2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.1277    3.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.7330    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.9262    2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -1.2623    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    0.1901   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    1.4260   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060    3.7710   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    3.3400   -4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.2145   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.7204   -0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -3.8324    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -1.5196   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5580   -0.0574    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 25 27  1  0
 24 28  1  0
 28 29  2  0
 11 30  1  0
 30 31  2  0
 30 32  1  0
  6 33  1  0
 33 34  2  0
 34  3  1  0
 29 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoate	Generator
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulphonylamino]propanoate	Generator
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulphonylamino]propanoic acid	Generator
3-({3-[(4-carbamimidoylphenyl)formamido]-1-hydroxypropylidene}amino)-2-(4-ethylbenzenesulfonamido)propanoate	HMDB
3-({3-[(4-carbamimidoylphenyl)formamido]-1-hydroxypropylidene}amino)-2-(4-ethylbenzenesulphonamido)propanoate	HMDB
3-({3-[(4-carbamimidoylphenyl)formamido]-1-hydroxypropylidene}amino)-2-(4-ethylbenzenesulphonamido)propanoic acid	HMDB

Chemical Formula

C₂₂H₂₇N₅O₆S

Average Molecular Weight

489.55

Monoisotopic Molecular Weight

489.168204783

IUPAC Name

3-{3-[(4-carbamimidoylphenyl)formamido]propanamido}-2-(4-ethylbenzenesulfonamido)propanoic acid

Traditional Name

3-{3-[(4-carbamimidoylphenyl)formamido]propanamido}-2-(4-ethylbenzenesulfonamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C1=CC=C(C=C1)C(N)=N)C(O)=O

InChI Identifier

InChI=1S/C22H27N5O6S/c1-2-14-3-9-17(10-4-14)34(32,33)27-18(22(30)31)13-26-19(28)11-12-25-21(29)16-7-5-15(6-8-16)20(23)24/h3-10,18,27H,2,11-13H2,1H3,(H3,23,24)(H,25,29)(H,26,28)(H,30,31)

InChI Key

YHPJWEBFMVJNND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzenesulfonamide
Benzamide
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoyl
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amidine
Organic 1,3-dipolar compound
Carboxylic acid amidine
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
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	-0.19	ALOGPS
logP	-1.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	11.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.82 m³·mol⁻¹	ChemAxon
Polarizability	50.33 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]+	210.124	30932474
DeepCCS	[M-H]-	207.729	30932474
DeepCCS	[M-2H]-	240.612	30932474
DeepCCS	[M+Na]+	216.037	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid	CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C1=CC=C(C=C1)C(N)=N)C(O)=O	6637.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid	CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C1=CC=C(C=C1)C(N)=N)C(O)=O	3991.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid	CCC1=CC=C(C=C1)S(=O)(=O)NC(CNC(=O)CCNC(=O)C1=CC=C(C=C1)C(N)=N)C(O)=O	5097.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4817.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4001.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	6360.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	4906.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	4188.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	6624.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4694.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4139.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6821.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4610.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4127.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6767.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4788.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4143.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	6901.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4612.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4107.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	6818.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4760.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4131.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6973.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4677.1	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4082.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6912.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4688.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4024.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6719.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4700.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3987.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6744.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4604.1	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3926.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6676.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4734.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	3967.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	6835.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4868.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4164.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	6473.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4875.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4162.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6539.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4796.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4116.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6494.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)C=C1	4809.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)C=C1	4058.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)C=C1	6506.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4737.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4180.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5989.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4630.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4101.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6550.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4538.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4037.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6491.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4773.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4279.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6123.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4659.1	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4271.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6098.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4731.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4214.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	6099.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4805.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4347.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	6211.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4656.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4227.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	6092.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4727.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4183.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6104.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4788.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4304.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6214.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4643.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4132.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6068.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4758.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4122.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5956.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4690.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4256.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	6183.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	4741.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	4183.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)C=C1	5999.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4489.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4237.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6434.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4637.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4254.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6642.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4547.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4245.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6594.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4525.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4197.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	6616.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4645.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4068.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5922.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4704.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4024.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	5941.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4776.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4160.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	6039.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4571.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4138.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6398.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4472.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4129.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6345.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4632.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4152.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6549.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4467.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4047.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6333.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4670.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4292.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5667.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4619.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	4157.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)C=C1	5499.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4392.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4237.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6058.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4530.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4271.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6291.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4434.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4258.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6245.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4423.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4173.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	6233.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4569.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4378.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5770.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #16	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4639.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #16	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4324.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #16	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5785.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #17	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4682.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #17	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4453.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #17	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5879.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #18	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4538.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #18	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4317.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #18	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5760.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #19	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4582.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #19	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4443.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #19	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5853.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4538.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4285.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5644.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #20	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4637.1	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #20	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	4352.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #20	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	5682.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4517.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4256.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	5737.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #22	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4549.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #22	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4356.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #22	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	5826.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #23	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4628.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #23	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4301.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #23	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	5659.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #24	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4555.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #24	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	4248.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #24	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)C=C1	5623.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #25	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4458.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #25	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4351.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #25	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	6323.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4598.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4228.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5663.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4663.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4368.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5747.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4513.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4191.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5587.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4596.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4164.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5618.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4640.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4273.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5693.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4517.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4105.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5585.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4559.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4212.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5661.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4491.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4398.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5396.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4461.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4236.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5201.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4379.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4381.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	6034.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4490.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4431.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5514.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4546.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4543.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5583.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4605.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4463.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5435.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4488.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	4453.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C1	5410.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4457.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	4375.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	5360.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4559.1	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4356.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5420.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4611.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4478.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5483.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4451.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4342.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5396.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4500.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4466.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5453.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4556.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4377.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C1	5311.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4437.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4254.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5324.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4489.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4339.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5373.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4551.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4297.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	5239.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5342.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4465.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6110.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	5375.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	4588.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	6297.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5255.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4550.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6584.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5190.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4542.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6556.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5303.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4580.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6698.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5189.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4496.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6587.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5288.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4531.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6733.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5195.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4497.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6708.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5288.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4491.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6508.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5284.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4417.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6511.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5203.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4385.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6481.3	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5244.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4420.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6626.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5395.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4616.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6236.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5398.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4572.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6243.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5301.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4541.1	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6238.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	5268.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	4503.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	6215.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5500.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4865.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5807.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5383.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4724.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6354.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5270.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4687.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6324.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5491.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4919.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5909.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5396.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4914.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5896.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5434.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4869.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5901.6	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5509.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4964.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #15	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5942.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5376.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4837.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #16	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5879.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5404.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4801.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #17	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5886.9	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5489.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4877.2	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #18	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5926.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5302.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4766.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #19	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5874.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5483.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4762.3	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5767.0	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5391.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4846.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #20	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5910.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	5421.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	4782.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #21	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	5786.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5260.0	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4839.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #22	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6237.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5403.7	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4872.6	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #23	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6427.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5310.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4863.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #24	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6401.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	5281.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4792.4	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #25	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	6418.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5364.6	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4730.9	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5754.8	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5373.4	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4684.0	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5766.5	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5460.3	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4775.8	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CCC1=CC=C(S(=O)(=O)NC(CNC(=O)CCNC(=O)C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5801.4	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5362.2	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4793.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CCC1=CC=C(S(=O)(=O)N(C(CN(C(=O)CCNC(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6197.7	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5263.9	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4784.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6170.2	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5407.5	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4816.5	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CCC1=CC=C(S(=O)(=O)N(C(CNC(=O)CCNC(=O)C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6356.1	Standard polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	5238.8	Semi standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4683.7	Standard non polar	33892256
(2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CCC1=CC=C(S(=O)(=O)NC(CN(C(=O)CCN(C(=O)C2=CC=C(C(=N)N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	6164.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1930200000-941ad22fd04925dea48e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54508753

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 (2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid (HMDB0258340)

MOL for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

3D MOL for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

3D SDF for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

3D-SDF for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

PDB for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

3D PDB for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

SMILES for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

INCHI for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

Structure for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

3D Structure for HMDB0258340 ((2S)-3-[3-[(4-Carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra