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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:26 UTC

Update Date

2021-09-26 23:01:15 UTC

HMDB ID

HMDB0250050

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid

Description

(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 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-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-3-[[2-[(5r)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)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-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)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


  Mrv1652309112109012D          

 34 36  0  0  0  0            999 V2000
   -4.6191   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -4.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -5.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -4.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -5.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 18 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 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
 12 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0250050
     RDKit          3D
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl...
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.7483   -0.3819   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -1.1370    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -2.4492   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.0666    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -2.4145    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.1048    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.3404    1.9046 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3544    0.7035    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -1.3837    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.3611    0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.3722   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.7059    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.7005   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.9913    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.3305    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0551   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.2358    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    1.3296   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.0093    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3549    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6291    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -1.9504    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9488   -0.9987    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3485   -1.3583    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2676   -0.5222    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6955   -2.6921    0.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    0.2702    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    0.5675    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6299   -0.1667    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0220   -0.2166   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8443    1.4948    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2628    1.0667   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5915    0.5900    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  2  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  2  0
 34  2  1  0
 30 17  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
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 33 58  1  0
 34 59  1  0
M  END


  Mrv1652309112109012D          

 34 36  0  0  0  0            999 V2000
   -4.6191   -2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -4.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027   -5.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -3.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -4.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043   -6.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -5.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8836   -5.6081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 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
 12 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250050

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N5O6S/c1-13-3-2-4-17(9-13)34(31,32)27-19(22(29)30)12-25-20(28)11-16-10-18(26-33-16)14-5-7-15(8-6-14)21(23)24/h2-9,16,19,27H,10-12H2,1H3,(H3,23,24)(H,25,28)(H,29,30)

> <INCHI_KEY>
MZXCMCNTHWUWQR-UHFFFAOYSA-N

> <FORMULA>
C22H25N5O6S

> <MOLECULAR_WEIGHT>
487.53

> <EXACT_MASS>
487.152554719

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.798304298370624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.8417694763583512

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.162814179614747

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.833765289325309

> <JCHEM_PKA_STRONGEST_BASIC>
11.168233553395925

> <JCHEM_POLAR_SURFACE_AREA>
184.03

> <JCHEM_REFRACTIVITY>
133.76540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250050
     RDKit          3D
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl...
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.7483   -0.3819   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -1.1370    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -2.4492   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.0666    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -2.4145    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.1048    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.3404    1.9046 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3544    0.7035    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -1.3837    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.3611    0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.3722   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.7059    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.7005   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.9913    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.3305    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0551   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.2358    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    1.3296   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.0093    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3549    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6291    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -1.9504    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9488   -0.9987    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3485   -1.3583    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2676   -0.5222    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6955   -2.6921    0.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    0.2702    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    0.5675    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.8182    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1667    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    0.9038   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.2166   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.7167   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -0.4632    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    0.5870   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   -0.2760    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -0.9920   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563   -2.9805   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -4.1068   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.9613    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.4345    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    1.4703    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.4890   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    3.0907    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    3.2567   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.6915   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    3.1060   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.4948    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.1574    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.4323   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -2.3960    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -2.9724    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1160    0.4471   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941   -3.4943    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2648   -2.8632    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2628    1.0667   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    1.5819   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    2.2298   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    0.5900    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  2  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  2  0
 34  2  1  0
 30 17  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 33 58  1  0
 34 59  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      -8.622  -3.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.622  -5.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.289  -6.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.289  -7.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.622  -8.578   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.956  -7.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.956  -6.268   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -5.955  -8.578   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -6.725  -9.912   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.185  -7.245   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -4.621  -9.348   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.954  -9.348   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.620  -8.578   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.713  -9.348   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.713 -10.888   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.047  -8.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381  -9.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.788  -8.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.818  -9.867   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.048 -11.200   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       3.542 -10.880   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.350  -9.706   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.976  -8.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.508  -8.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.413  -9.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.786 -10.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.255 -10.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.944  -9.223   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.571  -7.816   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      12.849 -10.469   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.288  -7.038   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.954  -6.268   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.621  -6.268   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   20   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   12   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0250050
HETATM    1  C1  UNL     1       8.748  -0.382  -0.021  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.470  -1.137   0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.338  -2.449  -0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.135  -3.067   0.093  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.117  -2.415   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.259  -1.105   1.111  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.922  -0.340   1.905  1.00  0.00           S  
HETATM    8  O1  UNL     1       4.354   0.703   2.894  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.148  -1.384   2.655  1.00  0.00           O  
HETATM   10  N1  UNL     1       2.872   0.361   0.731  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.479   1.372  -0.060  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.830   2.706   0.033  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.473   2.701  -0.393  1.00  0.00           N  
HETATM   14  C9  UNL     1       0.455   1.991   0.270  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.683   1.330   1.288  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.945   2.055  -0.298  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.878   1.236   0.552  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.264   1.330  -0.054  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.812  -0.009   0.276  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.228  -0.355   0.320  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.637  -1.629   0.638  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.969  -1.950   0.679  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.949  -0.999   0.400  1.00  0.00           C  
HETATM   24  C18 UNL     1      -9.348  -1.358   0.449  1.00  0.00           C  
HETATM   25  N3  UNL     1     -10.268  -0.522   0.203  1.00  0.00           N  
HETATM   26  N4  UNL     1      -9.696  -2.692   0.785  1.00  0.00           N  
HETATM   27  C19 UNL     1      -7.566   0.270   0.083  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.212   0.567   0.049  1.00  0.00           C  
HETATM   29  N5  UNL     1      -2.857  -0.818   0.516  1.00  0.00           N  
HETATM   30  O4  UNL     1      -1.630  -0.167   0.386  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.502   0.904  -1.499  1.00  0.00           C  
HETATM   32  O5  UNL     1       3.022  -0.217  -1.767  1.00  0.00           O  
HETATM   33  O6  UNL     1       4.048   1.717  -2.477  1.00  0.00           O  
HETATM   34  C22 UNL     1       6.448  -0.463   0.860  1.00  0.00           C  
HETATM   35  H1  UNL     1       8.569   0.587  -0.505  1.00  0.00           H  
HETATM   36  H2  UNL     1       9.246  -0.276   0.970  1.00  0.00           H  
HETATM   37  H3  UNL     1       9.363  -0.992  -0.701  1.00  0.00           H  
HETATM   38  H4  UNL     1       8.156  -2.981  -0.676  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.038  -4.107  -0.225  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.180  -2.961   0.901  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.494  -0.434   0.154  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.551   1.470   0.296  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.421   3.489  -0.534  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.864   3.091   1.091  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.172   3.257  -1.262  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.932   1.692  -1.324  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.295   3.106  -0.262  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.844   1.495   1.611  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.854   2.157   0.369  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.123   1.432  -1.158  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.873  -2.396   0.862  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.286  -2.972   0.934  1.00  0.00           H  
HETATM   53  H19 UNL     1     -10.116   0.447  -0.045  1.00  0.00           H  
HETATM   54  H20 UNL     1      -9.394  -3.494   0.207  1.00  0.00           H  
HETATM   55  H21 UNL     1     -10.265  -2.863   1.630  1.00  0.00           H  
HETATM   56  H22 UNL     1      -8.263   1.067  -0.146  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.931   1.582  -0.205  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.484   2.230  -3.155  1.00  0.00           H  
HETATM   59  H25 UNL     1       6.592   0.590   1.166  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5    5   39
CONECT    5    6   40
CONECT    6    7   34   34
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   41
CONECT   11   12   31   42
CONECT   12   13   43   44
CONECT   13   14   45
CONECT   14   15   15   16
CONECT   16   17   46   47
CONECT   17   18   30   48
CONECT   18   19   49   50
CONECT   19   20   29   29
CONECT   20   21   21   28
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   27
CONECT   24   25   25   26
CONECT   25   53
CONECT   26   54   55
CONECT   27   28   28   56
CONECT   28   57
CONECT   29   30
CONECT   31   32   32   33
CONECT   33   58
CONECT   34   59
END

HMDB0250050
     RDKit          3D
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl...
 59 61  0  0  0  0  0  0  0  0999 V2000
    8.7483   -0.3819   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705   -1.1370    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381   -2.4492   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353   -3.0666    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -2.4145    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.1048    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -0.3404    1.9046 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3544    0.7035    2.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480   -1.3837    2.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    0.3611    0.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.3722   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    2.7059    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    2.7005   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    1.9913    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.3305    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0551   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    1.2358    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    1.3296   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -0.0093    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281   -0.3549    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6291    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -1.9504    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9488   -0.9987    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3485   -1.3583    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2676   -0.5222    0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6955   -2.6921    0.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5662    0.2702    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2121    0.5675    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.8182    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -0.1667    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    0.9038   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -0.2166   -1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.7167   -2.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -0.4632    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    0.5870   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   -0.2760    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3629   -0.9920   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563   -2.9805   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -4.1068   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -2.9613    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.4345    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    1.4703    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.4890   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    3.0907    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721    3.2567   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.6915   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    3.1060   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.4948    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.1574    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    1.4323   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -2.3960    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -2.9724    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1160    0.4471   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3941   -3.4943    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2648   -2.8632    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2628    1.0667   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    1.5819   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    2.2298   -3.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    0.5900    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  1  0
 27 28  2  0
 19 29  2  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
  6 34  2  0
 34  2  1  0
 30 17  1  0
 28 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 33 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate	Generator
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulphonylamino]propanoate	Generator
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulphonylamino]propanoic acid	Generator

Chemical Formula

C₂₂H₂₅N₅O₆S

Average Molecular Weight

487.53

Monoisotopic Molecular Weight

487.152554719

IUPAC Name

3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

Traditional Name

3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-2-(3-methylbenzenesulfonamido)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O

InChI Identifier

InChI=1S/C22H25N5O6S/c1-13-3-2-4-17(9-13)34(31,32)27-19(22(29)30)12-25-20(28)11-16-10-18(26-33-16)14-5-7-15(8-6-14)21(23)24/h2-9,16,19,27H,10-12H2,1H3,(H3,23,24)(H,25,28)(H,29,30)

InChI Key

MZXCMCNTHWUWQR-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
Benzenesulfonyl group
Toluene
Organosulfonic acid amide
Isoxazoline
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxamide group
Secondary carboxylic acid amide
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Carboximidamide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.2	ALOGPS
logP	-0.84	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	11.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.77 m³·mol⁻¹	ChemAxon
Polarizability	49.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.065	30932474
DeepCCS	[M-H]-	210.67	30932474
DeepCCS	[M-2H]-	243.553	30932474
DeepCCS	[M+Na]+	219.165	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1948 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1090.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	380.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	772.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	754.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	343.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	957.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	360.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	373.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	241.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid	CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	6570.0	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid	CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	3696.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid	CC1=CC(=CC=C1)S(=O)(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	4997.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4616.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4006.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	6651.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4511.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4155.8	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	7136.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4490.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4112.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	7214.9	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4455.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4054.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6984.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4457.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	3973.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	7018.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4473.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	3966.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	7085.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4642.0	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4174.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	6754.0	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4630.4	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4141.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	6829.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4582.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4064.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	6786.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4681.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4203.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	6897.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4443.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4139.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	7079.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4529.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4227.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6300.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4539.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4395.3	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	6523.9	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4501.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4199.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	6405.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4522.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4332.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	6535.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4512.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	4232.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)=C1	6322.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4380.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4280.6	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	6893.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4521.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4143.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	6269.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4499.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4050.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	6242.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4529.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4205.6	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	6363.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4358.4	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4179.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6674.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4388.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4200.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6805.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4374.7	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4117.8	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	6816.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4530.7	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4310.6	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	6427.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4517.4	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4255.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	6399.6	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4454.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4358.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	5963.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4439.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	4425.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C)=C1	5987.9	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4426.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	4357.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)=C1	5963.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4442.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4300.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	5954.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4465.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4444.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6058.9	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4422.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4207.6	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	5908.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4442.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4330.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #5	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	6006.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4435.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	4218.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)=C1	5809.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4318.8	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4330.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #7	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	6548.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4423.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4382.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	6071.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4442.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4517.5	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,4TMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	6184.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4400.7	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4440.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	5690.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4414.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4569.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	5771.6	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4402.0	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	4472.5	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #3	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	5598.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4380.7	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	4368.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O[Si](C)(C)C)=C1	5534.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4386.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	4549.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,5TMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C3)=NO2)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=C1	5712.4	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	5078.7	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4518.5	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6419.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4980.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4621.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6964.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	4960.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	4565.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	7005.6	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4970.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4545.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6789.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4943.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4461.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6800.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4931.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4473.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6900.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5117.0	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4651.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6540.7	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	5085.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	4598.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	6550.4	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	4991.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	4564.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	6512.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	5110.2	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	4638.7	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)=C1	6621.0	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4930.8	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4594.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,2TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6865.6	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5171.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4967.5	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #1	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6097.0	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5174.9	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5068.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #10	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6241.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	5031.1	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	4883.8	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #11	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	6169.9	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	5132.3	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	4960.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #12	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)=C1	6229.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=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=C3)=NO2)C(=O)O)=C1	5087.8	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=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=C3)=NO2)C(=O)O)=C1	4901.6	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #13	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=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=C3)=NO2)C(=O)O)=C1	6081.3	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5028.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4965.1	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #14	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6688.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	5124.4	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4845.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #2	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6059.6	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	5042.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4780.9	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #3	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6051.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	5125.8	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4877.2	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #4	CC1=CC=CC(S(=O)(=O)NC(CNC(=O)CC2CC(C3=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6106.1	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5000.0	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4900.8	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #5	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6464.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5043.6	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4920.5	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #6	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	6615.2	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	5002.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	4806.0	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #7	CC1=CC=CC(S(=O)(=O)NC(CN(C(=O)CC2CC(C3=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=C1	6620.8	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5153.5	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5014.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #8	CC1=CC=CC(S(=O)(=O)N(C(CN(C(=O)CC2CC(C3=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6196.5	Standard polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	5084.0	Semi standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	4973.4	Standard non polar	33892256
(2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid,3TBDMS,isomer #9	CC1=CC=CC(S(=O)(=O)N(C(CNC(=O)CC2CC(C3=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C3)=NO2)C(=O)O)[Si](C)(C)C(C)(C)C)=C1	6182.4	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-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-5591300000-f4f721b14e951e366ade	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)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-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 10V, Positive-QTOF	splash10-000i-2100900000-d8e28b8d2bf2ea96fd65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 20V, Positive-QTOF	splash10-0006-9052100000-94bb080dd413a1b0475f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 40V, Positive-QTOF	splash10-0006-9000000000-efc8f8ee5025a3112140	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 10V, Negative-QTOF	splash10-000i-0200900000-77b9e2d453fa63bd0f64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 20V, Negative-QTOF	splash10-0k96-7922400000-5076d0dbbf01b63b1bd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid 40V, Negative-QTOF	splash10-000g-5930300000-fb823af463f37bb9a20c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24818212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49823751

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-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid (HMDB0250050)

MOL for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D MOL for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D SDF for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D-SDF for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

PDB for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D PDB for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

SMILES for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

INCHI for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

Structure for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

3D Structure for HMDB0250050 ((2S)-3-[[2-[(5R)-3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra