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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0000797

Secondary Accession Numbers

HMDB0006274
HMDB00797
HMDB06274

Metabolite Identification

Common Name

SAICAR

Description

SAICAR, also known as succinylaminoimidazolecarboxamide ribotide or phosphoribosylaminoimidazolesuccinocarboxamide, is a substrate for the multifunctional protein ADE2. SAICAR is an intermediate in purine metabolism. SAICAR is converted from 5-aminoimidazole-4-carboxyribonucleotide (CAIR) via phosphoribosylaminoimidazolesuccinocarboxamide synthetase (EC: 6.3.2.6) or SAICAR synthase. This enzyme catalyzes the eighth step in the biosynthesis of purine nucleotides. SAICAR (a ribotide) can lose its phosphate group leading to the appearance of a riboside known as succinylaminoimidazolecarboxamide riboside (SAICAriboside) in cerebrospinal fluid, in urine, and, to a lesser extent, in plasma. This particular riboside (called SAICAr) is characteristic of a heritable deficiency known as adenylosuccinate lyase deficiency (ADSL). On the other hand, the ribotide (SAICAR) is generally harmless and is an essential intermediate in purine metabolism. When present in sufficiently high levels, SAICAR can act as an oncometabolite. An oncometabolite is a compound that promotes tumour growth and survival. As an oncometabolite, high levels of SAICAR stimulate pyruvate kinase isoform M2 and promote cancer cell survival in glucose-limited conditions such as aerobic glycolysis (PMID: 23086999 ).

Structure

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


  Mrv1652309042000132D          

 30 31  0  0  0  0            999 V2000
10000.2775 9999.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.678610000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.392610000.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.108710000.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.822710000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.538710000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.252710000.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5387 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1087 9999.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8227 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3926 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6786 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1147 9998.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3238 9998.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.856610000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.141610000.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.426410000.5447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.838210001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.707210000.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.012610001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.237310000.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.569910000.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8248 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.6498 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.904710000.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.295910000.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.628510000.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.883410001.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.708410001.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.963310000.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30  2  1  0  0  0  0
  1 26  1  0  0  0  0
 24 13  1  6  0  0  0
 23 14  1  6  0  0  0
 22 15  1  1  0  0  0
 25 27  1  1  0  0  0
M  END

HMDB0000797
     RDKit          3D
SAICAR
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.0430    1.3881    0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.1791   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.1213   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.6980    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.8242    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.2422    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    1.0610    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1502    0.3863    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -0.9150    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.9055    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -1.0787    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    1.2959   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.8144   -1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    2.0595   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.3499   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.7731   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.8245   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.9010   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3786    0.2821   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.1353   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    0.7926    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    0.2830    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.2641    0.8920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3799    1.2901    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    2.8544    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    0.6922    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.4896    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963   -2.4001   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.8454    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757   -3.1764    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.5361    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.1330   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.6902   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.0097    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    1.0600    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.2109    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -0.9347   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    2.9823   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -2.7234   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.2222   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.1369   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.7474    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    1.8405    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    3.1860    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270    0.0902    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -1.5233    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.7880   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.5517    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -3.7172    0.8490 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  2  1  0
 29 18  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
M  END


  Mrv1652309042000132D          

 30 31  0  0  0  0            999 V2000
10000.2775 9999.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.678610000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.392610000.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.108710000.1320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.822710000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.538710000.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.252710000.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5387 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1087 9999.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8227 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3926 9998.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6786 9999.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1147 9998.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3238 9998.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.856610000.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.141610000.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.426410000.5447    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.838210001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.707210000.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.012610001.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.237310000.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.569910000.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8248 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.6498 9999.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.904710000.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.295910000.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.628510000.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.883410001.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.708410001.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.963310000.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 30  2  1  0  0  0  0
  1 26  1  0  0  0  0
 24 13  1  6  0  0  0
 23 14  1  6  0  0  0
 22 15  1  1  0  0  0
 25 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000797

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

> <INCHI_KEY>
NAQGHJTUZRHGAC-ZZZDFHIKSA-N

> <FORMULA>
C13H19N4O12P

> <MOLECULAR_WEIGHT>
454.2833

> <EXACT_MASS>
454.073708604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50191613972262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-4.825361675843606

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.997173380015799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2173138245476895

> <JCHEM_PKA_STRONGEST_BASIC>
4.543300932982183

> <JCHEM_POLAR_SURFACE_AREA>
263.98999999999995

> <JCHEM_REFRACTIVITY>
90.65269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saicar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000797
     RDKit          3D
SAICAR
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.0430    1.3881    0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.1791   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.1213   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.6980    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.8242    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.2422    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    1.0610    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1502    0.3863    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -0.9150    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.9055    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -1.0787    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    1.2959   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.8144   -1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    2.0595   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.3499   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.7731   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.8245   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.9010   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3786    0.2821   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.1353   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    0.7926    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    0.2830    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.2641    0.8920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3799    1.2901    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    2.8544    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    0.6922    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.4896    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963   -2.4001   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.8454    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757   -3.1764    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.5361    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.1330   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.6902   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.0097    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    1.0600    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.2109    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -0.9347   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    2.9823   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -2.7234   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.2222   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.1369   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.7474    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    1.8405    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    3.1860    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270    0.0902    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -1.5233    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.7880   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.5517    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -3.7172    0.8490 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  2  1  0
 29 18  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0    8667.1858665.200   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0    8669.8008666.913   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8671.1338667.683   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8672.4708666.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.8028667.683   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8675.1398666.913   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8676.4728667.683   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8675.1398665.372   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8672.4708665.372   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8673.8028664.599   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8671.1338664.599   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8669.8008665.372   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8665.0148664.209   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8661.6718664.225   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8660.7998667.683   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8659.4648666.913   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0    8658.1298667.683   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0    8658.8988669.020   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8656.7878666.909   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8657.3578669.020   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8663.3768667.835   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8662.1308666.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8662.6068665.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8664.1468665.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.6228666.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.2198666.761   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8665.9738667.666   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8666.4498669.131   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8667.9898669.131   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0    8668.4658667.666   0.000  0.00  0.00           C+0
CONECT    1   26                                                            
CONECT    2    3   12   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2                                                            
CONECT   13   24                                                            
CONECT   14   23                                                            
CONECT   15   16   22                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   22   25                                                       
CONECT   22   23   21   15                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   25   13                                                  
CONECT   25   24   21   27                                                  
CONECT   26   30   27    1                                                  
CONECT   27   26   28   25                                                  
CONECT   28   29   27                                                       
CONECT   29   28   30                                                       
CONECT   30   26   29    2                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0000797
HETATM    1  N1  UNL     1      -0.043   1.388   0.519  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.445   0.179  -0.034  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.791  -0.121  -0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.936   0.698   0.217  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.723   1.824   0.734  1.00  0.00           O  
HETATM    6  N2  UNL     1       4.249   0.242   0.014  1.00  0.00           N  
HETATM    7  C4  UNL     1       5.371   1.061   0.396  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.150   0.386   1.530  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.615  -0.915   1.022  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.842  -1.906   0.990  1.00  0.00           O  
HETATM   11  O3  UNL     1       7.928  -1.079   0.563  1.00  0.00           O  
HETATM   12  C7  UNL     1       6.223   1.296  -0.772  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.931   0.814  -1.891  1.00  0.00           O  
HETATM   14  O5  UNL     1       7.373   2.059  -0.655  1.00  0.00           O  
HETATM   15  N3  UNL     1       1.804  -1.350  -0.731  1.00  0.00           N  
HETATM   16  C8  UNL     1       0.539  -1.773  -0.932  1.00  0.00           C  
HETATM   17  N4  UNL     1      -0.308  -0.825  -0.500  1.00  0.00           N  
HETATM   18  C9  UNL     1      -1.724  -0.901  -0.542  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.379   0.282  -0.218  1.00  0.00           O  
HETATM   20  C10 UNL     1      -3.716  -0.135  -0.337  1.00  0.00           C  
HETATM   21  C11 UNL     1      -4.681   0.793   0.345  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.962   0.283   0.160  1.00  0.00           O  
HETATM   23  P1  UNL     1      -7.109   1.264   0.892  1.00  0.00           P  
HETATM   24  O8  UNL     1      -8.380   1.290   0.049  1.00  0.00           O  
HETATM   25  O9  UNL     1      -6.518   2.854   1.017  1.00  0.00           O  
HETATM   26  O10 UNL     1      -7.541   0.692   2.422  1.00  0.00           O  
HETATM   27  C12 UNL     1      -3.800  -1.490   0.298  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.296  -2.400  -0.649  1.00  0.00           O  
HETATM   29  C13 UNL     1      -2.323  -1.845   0.485  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.076  -3.176   0.159  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.102   1.536   1.545  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.531   2.133  -0.013  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.405  -0.690  -0.414  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.970   2.010   0.824  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.973   1.060   1.821  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.445   0.211   2.371  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.197  -0.935  -0.399  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.317   2.982  -0.255  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.304  -2.723  -1.370  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.132  -1.222  -1.528  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.969  -0.137  -1.424  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.499   0.747   1.458  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.603   1.841   0.009  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.327   3.186   0.105  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.327   0.090   2.321  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.351  -1.523   1.244  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.570  -2.788  -1.187  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.938  -1.552   1.463  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.532  -3.717   0.849  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3    3   17
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7   33
CONECT    7    8   12   34
CONECT    8    9   35   36
CONECT    9   10   10   11
CONECT   11   37
CONECT   12   13   13   14
CONECT   14   38
CONECT   15   16   16
CONECT   16   17   39
CONECT   17   18
CONECT   18   19   29   40
CONECT   19   20
CONECT   20   21   27   41
CONECT   21   22   42   43
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   44
CONECT   26   45
CONECT   27   28   29   46
CONECT   28   47
CONECT   29   30   48
CONECT   30   49
END

HMDB0000797
     RDKit          3D
SAICAR
 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.0430    1.3881    0.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    0.1791   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.1213   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.6980    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.8242    0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.2422    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    1.0610    0.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1502    0.3863    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -0.9150    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -1.9055    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   -1.0787    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2231    1.2959   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    0.8144   -1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    2.0595   -0.6552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -1.3499   -0.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391   -1.7731   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.8245   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.9010   -0.5425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3786    0.2821   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.1353   -0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    0.7926    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    0.2830    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    1.2641    0.8920 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3799    1.2901    0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    2.8544    1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5415    0.6922    2.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.4896    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2963   -2.4001   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -1.8454    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0757   -3.1764    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    1.5361    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    2.1330   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.6902   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.0097    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    1.0600    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    0.2109    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971   -0.9347   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    2.9823   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -2.7234   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -1.2222   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -0.1369   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.7474    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    1.8405    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    3.1860    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270    0.0902    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -1.5233    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.7880   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -1.5517    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -3.7172    0.8490 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 17  2  1  0
 29 18  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 29 48  1  1
 30 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-[5-Amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinic acid	ChEBI
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate	ChEBI
1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole	ChEBI
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole	ChEBI
5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole	ChEBI
Succino-aicar	ChEBI
Succinyl-5-aminoimidazole-4-carboxamide-1-ribose-5-phosphate	ChEBI
Succinylaminoimidazolecarboxamide ribose-5'-phosphate	ChEBI
(2S)-2-[5-Amino-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamido]succinate	Generator
(2S)-2-[5-Amino-1-(5-phospho-b-D-ribosyl)imidazole-4-carboxamido]succinic acid	Generator
(2S)-2-[5-Amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinate	Generator
(2S)-2-[5-Amino-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamido]succinate	Generator
(2S)-2-[5-Amino-1-(5-phospho-β-D-ribosyl)imidazole-4-carboxamido]succinic acid	Generator
(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinic acid	Generator
Succinyl-5-aminoimidazole-4-carboxamide-1-ribose-5-phosphoric acid	Generator
Succinylaminoimidazolecarboxamide ribose-5'-phosphoric acid	Generator
(S)-2-(5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinate	HMDB
(S)-2-(5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido)succinic acid	HMDB
(S)-2-(5-Amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinate	HMDB
(S)-2-(5-Amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido)succinic acid	HMDB
(S)-2-[5-Amino-1-(5-phospho-delta-ribosyl)imidazole-4-carboxamido]succinate	HMDB
1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole' 1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole	HMDB
5'-Phosphoribosyl-4-(N-succinocarbozamide)-5-aminoimidazole	HMDB
5-Amino-4-imidazole-N-succinocarboxamide ribonucleotide	HMDB
L-N-[(5-Amino-1-b-D-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate)	HMDB
L-N-[(5-Amino-1-beta-delta-ribofuranosylimidazol-4-yl)carbonyl]-5'-(dihydrogen phosphate)	HMDB
N-(5-Amino-1-ribofuranosylimidazol-4-ylcarbonyl)aspartic acid 5'-phosphate	HMDB
N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartate	HMDB
N-[5-Amino-1-(5'-phosphoribofuranosyl)-4-imidazolecarbonyl]aspartic acid	HMDB
Phosphoribosylaminoimidazolesuccinocarboxamide	HMDB
N-(5-Amino-1-beta-D-ribofuranosylimidazole-4-carbonyl)-L-aspartic acid 5'-phosphate	HMDB
5'-Phosphoribosyl-4-(N-succinylcarboxamide)-5-aminoimidazole	HMDB
SAICAR, (D)-isomer	HMDB
SAICAribotide	HMDB
Succinylaminoimidazole carboxamide ribotide	HMDB
SAICA ribotide	HMDB
Succinylaminoimidazolecarboxamide ribose-5’-phosphate	HMDB

Chemical Formula

C₁₃H₁₉N₄O₁₂P

Average Molecular Weight

454.2833

Monoisotopic Molecular Weight

454.073708604

IUPAC Name

(2S)-2-({5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioic acid

Traditional Name

saicar

CAS Registry Number

3031-95-6

SMILES

NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9+,12+/m0/s1

InChI Key

NAQGHJTUZRHGAC-ZZZDFHIKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Pentose-5-phosphate
Pentose phosphate
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Alpha-amino acid or derivatives
Pentose monosaccharide
2-heteroaryl carboxamide
Imidazolyl carboxylic acid derivative
Imidazole-4-carbonyl group
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Dicarboxylic acid or derivatives
Phosphoric acid ester
Aminoimidazole
Monosaccharide
Imidazole
Heteroaromatic compound
Azole
Vinylogous amide
Tetrahydrofuran
Amino acid or derivatives
Carboxamide group
Amino acid
1,2-diol
Secondary carboxylic acid amide
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

1-(phosphoribosyl)imidazolecarboxamide (CHEBI:18319 )

Ontology

Physiological effect

Health effect

Atic deficiency (HMDB: HMDB0000797)

Disposition

Biological location

Cytoplasm (HMDB: HMDB0000797)
Intestine (HMDB: HMDB0000797)

Cellular substructure

Organelle

Mitochondria

Mitochondria (HMDB: HMDB0000797)

Membrane (HMDB: HMDB0000797)

Biofluid or Excreta

Urine (HMDB: HMDB0000797)
Cerebrospinal fluid (HMDB: HMDB0000797)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0000797)

Fibroblasts (HMDB: HMDB0000797)

Organ

Intestine (HMDB: HMDB0000797)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal Fluid (CSF) (PMID: 15571235)

Excreta

Biofluid or Excreta

Urine (PMID: 10102915)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000797)

Source

Endogenous

Endogenous (HMDB: HMDB0000797)

Plant

Animal

Animal (HMDB: HMDB0000797)

Exogenous

Food

Food (HMDB: HMDB0000797)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Nut

Peanut (FooDB: FOOD00016)
Cashew nut (FooDB: FOOD00011)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Purine Metabolism (HMDB: HMDB0000797)
Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0000927)
Purine Nucleotides De Novo Biosynthesis 2 (PathBank: SMP0002047)
Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0002377)

Azathioprine Action Pathway (HMDB: HMDB0000797)

Disease pathway

Adenosine Deaminase Deficiency (PathBank: SMP0000144)
Adenylosuccinate Lyase Deficiency (PathBank: SMP0000167)
Gout or Kelley-Seegmiller Syndrome (PathBank: SMP0000365)
Lesch-Nyhan Syndrome (LNS) (PathBank: SMP0000364)
Molybdenum Cofactor Deficiency (PathBank: SMP0000203)
Xanthine Dehydrogenase Deficiency (Xanthinuria) (PathBank: SMP0000220)
Purine Nucleoside Phosphorylase Deficiency (PathBank: SMP0000210)
AICA-Ribosiduria (PathBank: SMP0000168)
Xanthinuria Type I (PathBank: SMP0000512)
Xanthinuria Type II (PathBank: SMP0000513)
Adenine Phosphoribosyltransferase Deficiency (APRT) (PathBank: SMP0000535)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0000536)
Myoadenylate Deaminase Deficiency (PathBank: SMP0000537)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0120601)

Drug action pathway

Azathioprine Action Pathway (PathBank: SMP0000427)
Mercaptopurine Action Pathway (PathBank: SMP0000428)
Thioguanine Action Pathway (PathBank: SMP0000430)

Role

Indirect biological role

Metabotoxin

Metabotoxin (HMDB: HMDB0000797)

Acidogen (HMDB: HMDB0000797)

Biological role

Oncometabolite

Oncometabolite (HMDB: HMDB0000797)

Industrial application

Pharmaceutical industry

Biomarker

Adenylosuccinate lyase deficiency (MarkerDB: MDB00000256)
Fumarase deficiency (MarkerDB: MDB00000256)

Physical Properties

State

Solid

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
Water Solubility	1.73 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-4.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	263.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.65 m³·mol⁻¹	ChemAxon
Polarizability	38.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	203.66	31661259
DarkChem	[M-H]-	195.769	31661259
AllCCS	[M+H]+	192.698	32859911
AllCCS	[M-H]-	190.749	32859911
DeepCCS	[M+H]+	179.189	30932474
DeepCCS	[M-H]-	176.83	30932474
DeepCCS	[M-2H]-	210.07	30932474
DeepCCS	[M+Na]+	185.06	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	190.8	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
SAICAR	NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O	4664.6	Standard polar	33892256
SAICAR	NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O	3040.4	Standard non polar	33892256
SAICAR	NC1=C(N=CN1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC(O)=O)C(O)=O	4082.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
SAICAR,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	3691.2	Semi standard non polar	33892256
SAICAR,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	3670.4	Semi standard non polar	33892256
SAICAR,1TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3659.4	Semi standard non polar	33892256
SAICAR,1TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3655.0	Semi standard non polar	33892256
SAICAR,1TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@H](O)[C@@H]1O	3794.4	Semi standard non polar	33892256
SAICAR,1TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3781.0	Semi standard non polar	33892256
SAICAR,1TMS,isomer #7	C[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[C@@H](CC(=O)O)C(=O)O	3748.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3552.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3676.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N	3607.0	Semi standard non polar	33892256
SAICAR,2TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3526.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3668.4	Semi standard non polar	33892256
SAICAR,2TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3662.8	Semi standard non polar	33892256
SAICAR,2TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3589.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3658.9	Semi standard non polar	33892256
SAICAR,2TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3651.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3585.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #19	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3748.3	Semi standard non polar	33892256
SAICAR,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3545.8	Semi standard non polar	33892256
SAICAR,2TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3786.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #21	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O	3737.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #22	C[Si](C)(C)N(C1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C	3736.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #23	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3775.3	Semi standard non polar	33892256
SAICAR,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O[Si](C)(C)C	3557.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	3686.1	Semi standard non polar	33892256
SAICAR,2TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3692.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O	3629.8	Semi standard non polar	33892256
SAICAR,2TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3528.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3517.5	Semi standard non polar	33892256
SAICAR,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	3663.2	Semi standard non polar	33892256
SAICAR,3TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3452.0	Semi standard non polar	33892256
SAICAR,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O[Si](C)(C)C	3561.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3592.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	3536.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	3638.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3682.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O	3625.1	Semi standard non polar	33892256
SAICAR,3TMS,isomer #16	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3607.0	Semi standard non polar	33892256
SAICAR,3TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3672.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3429.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #19	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3554.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3451.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3553.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #21	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3472.8	Semi standard non polar	33892256
SAICAR,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3547.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #23	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3547.7	Semi standard non polar	33892256
SAICAR,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3480.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	3617.2	Semi standard non polar	33892256
SAICAR,3TMS,isomer #26	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3665.8	Semi standard non polar	33892256
SAICAR,3TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N	3603.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3581.3	Semi standard non polar	33892256
SAICAR,3TMS,isomer #29	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3653.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3572.7	Semi standard non polar	33892256
SAICAR,3TMS,isomer #30	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3542.0	Semi standard non polar	33892256
SAICAR,3TMS,isomer #31	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3544.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3453.7	Semi standard non polar	33892256
SAICAR,3TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3634.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #34	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3662.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #35	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3590.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #36	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3562.2	Semi standard non polar	33892256
SAICAR,3TMS,isomer #37	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3621.3	Semi standard non polar	33892256
SAICAR,3TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3638.8	Semi standard non polar	33892256
SAICAR,3TMS,isomer #39	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3660.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #4	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3572.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #40	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3593.1	Semi standard non polar	33892256
SAICAR,3TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3552.8	Semi standard non polar	33892256
SAICAR,3TMS,isomer #42	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3621.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #43	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3717.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #44	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3676.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #45	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	3666.6	Semi standard non polar	33892256
SAICAR,3TMS,isomer #46	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3751.0	Semi standard non polar	33892256
SAICAR,3TMS,isomer #47	C[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[C@@H](CC(=O)O)C(=O)O	3625.4	Semi standard non polar	33892256
SAICAR,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3496.7	Semi standard non polar	33892256
SAICAR,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3447.9	Semi standard non polar	33892256
SAICAR,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3568.3	Semi standard non polar	33892256
SAICAR,3TMS,isomer #8	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3572.5	Semi standard non polar	33892256
SAICAR,3TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3506.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3392.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3527.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3533.8	Semi standard non polar	33892256
SAICAR,4TMS,isomer #12	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3570.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3497.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3501.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3447.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3594.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3594.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3540.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3533.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3497.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3573.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #21	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O[Si](C)(C)C	3552.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #22	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3607.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #23	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	3543.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #24	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3534.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #25	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3610.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #26	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3668.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O	3604.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #28	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3637.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #29	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3676.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #3	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3509.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3581.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #31	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3495.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #32	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3486.8	Semi standard non polar	33892256
SAICAR,4TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3406.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #34	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3570.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #35	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3585.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #36	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3509.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #37	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3513.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #38	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3555.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3576.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3435.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #40	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3578.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3521.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3510.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #43	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3558.8	Semi standard non polar	33892256
SAICAR,4TMS,isomer #44	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3653.8	Semi standard non polar	33892256
SAICAR,4TMS,isomer #45	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N	3584.3	Semi standard non polar	33892256
SAICAR,4TMS,isomer #46	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3615.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #47	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3659.1	Semi standard non polar	33892256
SAICAR,4TMS,isomer #48	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3557.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #49	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3553.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3510.8	Semi standard non polar	33892256
SAICAR,4TMS,isomer #50	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3581.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #51	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3500.5	Semi standard non polar	33892256
SAICAR,4TMS,isomer #52	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3505.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #53	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	3534.7	Semi standard non polar	33892256
SAICAR,4TMS,isomer #54	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3659.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #55	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3571.4	Semi standard non polar	33892256
SAICAR,4TMS,isomer #56	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3607.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #57	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3633.3	Semi standard non polar	33892256
SAICAR,4TMS,isomer #58	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3541.3	Semi standard non polar	33892256
SAICAR,4TMS,isomer #59	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3655.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3502.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #60	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3588.0	Semi standard non polar	33892256
SAICAR,4TMS,isomer #61	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3608.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #62	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3636.2	Semi standard non polar	33892256
SAICAR,4TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3532.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #64	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3649.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #65	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3706.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #66	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O	3634.9	Semi standard non polar	33892256
SAICAR,4TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3421.3	Semi standard non polar	33892256
SAICAR,4TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3585.6	Semi standard non polar	33892256
SAICAR,4TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3600.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3475.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3237.5	Standard non polar	33892256
SAICAR,5TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5860.4	Standard polar	33892256
SAICAR,5TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3570.8	Semi standard non polar	33892256
SAICAR,5TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3299.2	Standard non polar	33892256
SAICAR,5TMS,isomer #10	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5548.4	Standard polar	33892256
SAICAR,5TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3485.8	Semi standard non polar	33892256
SAICAR,5TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3220.2	Standard non polar	33892256
SAICAR,5TMS,isomer #11	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5820.5	Standard polar	33892256
SAICAR,5TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3508.6	Semi standard non polar	33892256
SAICAR,5TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3368.6	Standard non polar	33892256
SAICAR,5TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	5729.4	Standard polar	33892256
SAICAR,5TMS,isomer #13	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3516.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #13	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	3369.3	Standard non polar	33892256
SAICAR,5TMS,isomer #13	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O	5740.0	Standard polar	33892256
SAICAR,5TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3626.9	Semi standard non polar	33892256
SAICAR,5TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3314.4	Standard non polar	33892256
SAICAR,5TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5345.7	Standard polar	33892256
SAICAR,5TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3542.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3196.4	Standard non polar	33892256
SAICAR,5TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5622.3	Standard polar	33892256
SAICAR,5TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3606.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3359.3	Standard non polar	33892256
SAICAR,5TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	5486.4	Standard polar	33892256
SAICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3603.6	Semi standard non polar	33892256
SAICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3340.6	Standard non polar	33892256
SAICAR,5TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5476.4	Standard polar	33892256
SAICAR,5TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3531.9	Semi standard non polar	33892256
SAICAR,5TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3432.8	Standard non polar	33892256
SAICAR,5TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5543.2	Standard polar	33892256
SAICAR,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3529.1	Semi standard non polar	33892256
SAICAR,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3208.4	Standard non polar	33892256
SAICAR,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	5606.6	Standard polar	33892256
SAICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3478.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3327.1	Standard non polar	33892256
SAICAR,5TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5863.2	Standard polar	33892256
SAICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3559.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3299.7	Standard non polar	33892256
SAICAR,5TMS,isomer #20	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5526.3	Standard polar	33892256
SAICAR,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3496.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3222.9	Standard non polar	33892256
SAICAR,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5795.8	Standard polar	33892256
SAICAR,5TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3498.6	Semi standard non polar	33892256
SAICAR,5TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3369.2	Standard non polar	33892256
SAICAR,5TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	5686.3	Standard polar	33892256
SAICAR,5TMS,isomer #23	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3527.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #23	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3363.3	Standard non polar	33892256
SAICAR,5TMS,isomer #23	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5720.4	Standard polar	33892256
SAICAR,5TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3626.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3285.4	Standard non polar	33892256
SAICAR,5TMS,isomer #24	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5252.9	Standard polar	33892256
SAICAR,5TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3562.1	Semi standard non polar	33892256
SAICAR,5TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3187.1	Standard non polar	33892256
SAICAR,5TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5572.3	Standard polar	33892256
SAICAR,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3607.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3333.0	Standard non polar	33892256
SAICAR,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	5394.2	Standard polar	33892256
SAICAR,5TMS,isomer #27	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3607.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #27	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3329.2	Standard non polar	33892256
SAICAR,5TMS,isomer #27	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5414.8	Standard polar	33892256
SAICAR,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3527.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3415.8	Standard non polar	33892256
SAICAR,5TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5471.7	Standard polar	33892256
SAICAR,5TMS,isomer #29	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3616.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #29	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3303.7	Standard non polar	33892256
SAICAR,5TMS,isomer #29	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5316.1	Standard polar	33892256
SAICAR,5TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3394.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3266.1	Standard non polar	33892256
SAICAR,5TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	6121.0	Standard polar	33892256
SAICAR,5TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	3549.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	3192.9	Standard non polar	33892256
SAICAR,5TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C	5599.8	Standard polar	33892256
SAICAR,5TMS,isomer #31	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3591.9	Semi standard non polar	33892256
SAICAR,5TMS,isomer #31	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3355.2	Standard non polar	33892256
SAICAR,5TMS,isomer #31	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5439.6	Standard polar	33892256
SAICAR,5TMS,isomer #32	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3621.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #32	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3331.6	Standard non polar	33892256
SAICAR,5TMS,isomer #32	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5449.9	Standard polar	33892256
SAICAR,5TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3530.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3419.4	Standard non polar	33892256
SAICAR,5TMS,isomer #33	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	5491.4	Standard polar	33892256
SAICAR,5TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3652.8	Semi standard non polar	33892256
SAICAR,5TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3350.6	Standard non polar	33892256
SAICAR,5TMS,isomer #34	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	5179.9	Standard polar	33892256
SAICAR,5TMS,isomer #35	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3664.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #35	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3315.0	Standard non polar	33892256
SAICAR,5TMS,isomer #35	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5179.6	Standard polar	33892256
SAICAR,5TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3622.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3376.8	Standard non polar	33892256
SAICAR,5TMS,isomer #36	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	5205.5	Standard polar	33892256
SAICAR,5TMS,isomer #37	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3512.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #37	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3219.7	Standard non polar	33892256
SAICAR,5TMS,isomer #37	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5654.2	Standard polar	33892256
SAICAR,5TMS,isomer #38	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3552.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #38	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3308.1	Standard non polar	33892256
SAICAR,5TMS,isomer #38	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5577.9	Standard polar	33892256
SAICAR,5TMS,isomer #39	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3467.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #39	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3240.5	Standard non polar	33892256
SAICAR,5TMS,isomer #39	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5839.2	Standard polar	33892256
SAICAR,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3526.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3230.5	Standard non polar	33892256
SAICAR,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	5683.1	Standard polar	33892256
SAICAR,5TMS,isomer #40	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3490.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #40	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3371.0	Standard non polar	33892256
SAICAR,5TMS,isomer #40	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5743.2	Standard polar	33892256
SAICAR,5TMS,isomer #41	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3502.1	Semi standard non polar	33892256
SAICAR,5TMS,isomer #41	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3374.1	Standard non polar	33892256
SAICAR,5TMS,isomer #41	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	5766.7	Standard polar	33892256
SAICAR,5TMS,isomer #42	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3608.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #42	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3323.2	Standard non polar	33892256
SAICAR,5TMS,isomer #42	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5389.3	Standard polar	33892256
SAICAR,5TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3523.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3216.6	Standard non polar	33892256
SAICAR,5TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5642.3	Standard polar	33892256
SAICAR,5TMS,isomer #44	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3586.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #44	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3363.8	Standard non polar	33892256
SAICAR,5TMS,isomer #44	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	5504.5	Standard polar	33892256
SAICAR,5TMS,isomer #45	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3585.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #45	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3348.2	Standard non polar	33892256
SAICAR,5TMS,isomer #45	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5505.5	Standard polar	33892256
SAICAR,5TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3514.9	Semi standard non polar	33892256
SAICAR,5TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3434.8	Standard non polar	33892256
SAICAR,5TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5558.0	Standard polar	33892256
SAICAR,5TMS,isomer #47	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3606.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #47	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3294.2	Standard non polar	33892256
SAICAR,5TMS,isomer #47	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5296.2	Standard polar	33892256
SAICAR,5TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3541.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3206.9	Standard non polar	33892256
SAICAR,5TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5592.2	Standard polar	33892256
SAICAR,5TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3586.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3339.3	Standard non polar	33892256
SAICAR,5TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	5412.6	Standard polar	33892256
SAICAR,5TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3565.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3326.4	Standard non polar	33892256
SAICAR,5TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5620.1	Standard polar	33892256
SAICAR,5TMS,isomer #50	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3590.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #50	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3338.0	Standard non polar	33892256
SAICAR,5TMS,isomer #50	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5443.8	Standard polar	33892256
SAICAR,5TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3508.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3418.7	Standard non polar	33892256
SAICAR,5TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5486.5	Standard polar	33892256
SAICAR,5TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3632.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	3356.7	Standard non polar	33892256
SAICAR,5TMS,isomer #52	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C	5211.9	Standard polar	33892256
SAICAR,5TMS,isomer #53	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3645.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #53	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3322.0	Standard non polar	33892256
SAICAR,5TMS,isomer #53	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5221.7	Standard polar	33892256
SAICAR,5TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3604.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3381.8	Standard non polar	33892256
SAICAR,5TMS,isomer #54	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	5224.6	Standard polar	33892256
SAICAR,5TMS,isomer #55	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3610.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #55	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3300.2	Standard non polar	33892256
SAICAR,5TMS,isomer #55	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5363.2	Standard polar	33892256
SAICAR,5TMS,isomer #56	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3522.6	Semi standard non polar	33892256
SAICAR,5TMS,isomer #56	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3210.5	Standard non polar	33892256
SAICAR,5TMS,isomer #56	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	5681.9	Standard polar	33892256
SAICAR,5TMS,isomer #57	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3596.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #57	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3336.4	Standard non polar	33892256
SAICAR,5TMS,isomer #57	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	5495.2	Standard polar	33892256
SAICAR,5TMS,isomer #58	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3590.3	Semi standard non polar	33892256
SAICAR,5TMS,isomer #58	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3337.4	Standard non polar	33892256
SAICAR,5TMS,isomer #58	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5504.2	Standard polar	33892256
SAICAR,5TMS,isomer #59	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3507.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #59	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3427.2	Standard non polar	33892256
SAICAR,5TMS,isomer #59	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	5574.1	Standard polar	33892256
SAICAR,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3480.7	Semi standard non polar	33892256
SAICAR,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3232.3	Standard non polar	33892256
SAICAR,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5848.1	Standard polar	33892256
SAICAR,5TMS,isomer #60	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3639.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #60	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3359.6	Standard non polar	33892256
SAICAR,5TMS,isomer #60	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	5302.5	Standard polar	33892256
SAICAR,5TMS,isomer #61	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3640.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #61	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3337.8	Standard non polar	33892256
SAICAR,5TMS,isomer #61	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5293.0	Standard polar	33892256
SAICAR,5TMS,isomer #62	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3599.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #62	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3390.4	Standard non polar	33892256
SAICAR,5TMS,isomer #62	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	5317.4	Standard polar	33892256
SAICAR,5TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3642.0	Semi standard non polar	33892256
SAICAR,5TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	3336.4	Standard non polar	33892256
SAICAR,5TMS,isomer #63	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1	5213.9	Standard polar	33892256
SAICAR,5TMS,isomer #64	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3646.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #64	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3324.4	Standard non polar	33892256
SAICAR,5TMS,isomer #64	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5233.1	Standard polar	33892256
SAICAR,5TMS,isomer #65	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3598.6	Semi standard non polar	33892256
SAICAR,5TMS,isomer #65	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3375.7	Standard non polar	33892256
SAICAR,5TMS,isomer #65	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	5253.0	Standard polar	33892256
SAICAR,5TMS,isomer #66	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3646.1	Semi standard non polar	33892256
SAICAR,5TMS,isomer #66	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3379.5	Standard non polar	33892256
SAICAR,5TMS,isomer #66	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C	5033.7	Standard polar	33892256
SAICAR,5TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3503.5	Semi standard non polar	33892256
SAICAR,5TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3395.0	Standard non polar	33892256
SAICAR,5TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	5782.8	Standard polar	33892256
SAICAR,5TMS,isomer #8	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3531.4	Semi standard non polar	33892256
SAICAR,5TMS,isomer #8	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3375.4	Standard non polar	33892256
SAICAR,5TMS,isomer #8	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5786.7	Standard polar	33892256
SAICAR,5TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3531.2	Semi standard non polar	33892256
SAICAR,5TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3198.2	Standard non polar	33892256
SAICAR,5TMS,isomer #9	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	5634.1	Standard polar	33892256
SAICAR,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3515.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3206.0	Standard non polar	33892256
SAICAR,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5488.9	Standard polar	33892256
SAICAR,6TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3519.2	Semi standard non polar	33892256
SAICAR,6TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3393.3	Standard non polar	33892256
SAICAR,6TMS,isomer #10	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5168.0	Standard polar	33892256
SAICAR,6TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3588.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3270.5	Standard non polar	33892256
SAICAR,6TMS,isomer #11	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5038.8	Standard polar	33892256
SAICAR,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3520.2	Semi standard non polar	33892256
SAICAR,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3183.6	Standard non polar	33892256
SAICAR,6TMS,isomer #12	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5430.5	Standard polar	33892256
SAICAR,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3591.5	Semi standard non polar	33892256
SAICAR,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3305.9	Standard non polar	33892256
SAICAR,6TMS,isomer #13	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	5120.0	Standard polar	33892256
SAICAR,6TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3584.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3316.0	Standard non polar	33892256
SAICAR,6TMS,isomer #14	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	5155.5	Standard polar	33892256
SAICAR,6TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3517.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3394.4	Standard non polar	33892256
SAICAR,6TMS,isomer #15	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	5126.8	Standard polar	33892256
SAICAR,6TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3643.4	Semi standard non polar	33892256
SAICAR,6TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	3302.8	Standard non polar	33892256
SAICAR,6TMS,isomer #16	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)C(=O)O	4960.4	Standard polar	33892256
SAICAR,6TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3624.4	Semi standard non polar	33892256
SAICAR,6TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3294.4	Standard non polar	33892256
SAICAR,6TMS,isomer #17	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4973.3	Standard polar	33892256
SAICAR,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3599.9	Semi standard non polar	33892256
SAICAR,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3350.3	Standard non polar	33892256
SAICAR,6TMS,isomer #18	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	4939.5	Standard polar	33892256
SAICAR,6TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3592.2	Semi standard non polar	33892256
SAICAR,6TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3265.0	Standard non polar	33892256
SAICAR,6TMS,isomer #19	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5030.9	Standard polar	33892256
SAICAR,6TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3548.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3294.7	Standard non polar	33892256
SAICAR,6TMS,isomer #2	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5280.0	Standard polar	33892256
SAICAR,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3537.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3179.3	Standard non polar	33892256
SAICAR,6TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5415.1	Standard polar	33892256
SAICAR,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3584.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	3305.6	Standard non polar	33892256
SAICAR,6TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1	5094.7	Standard polar	33892256
SAICAR,6TMS,isomer #22	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3580.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #22	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3310.4	Standard non polar	33892256
SAICAR,6TMS,isomer #22	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5150.9	Standard polar	33892256
SAICAR,6TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3514.9	Semi standard non polar	33892256
SAICAR,6TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3383.5	Standard non polar	33892256
SAICAR,6TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5105.3	Standard polar	33892256
SAICAR,6TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3646.9	Semi standard non polar	33892256
SAICAR,6TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	3284.2	Standard non polar	33892256
SAICAR,6TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1	4875.8	Standard polar	33892256
SAICAR,6TMS,isomer #25	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3626.1	Semi standard non polar	33892256
SAICAR,6TMS,isomer #25	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3286.2	Standard non polar	33892256
SAICAR,6TMS,isomer #25	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	4918.6	Standard polar	33892256
SAICAR,6TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3602.4	Semi standard non polar	33892256
SAICAR,6TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	3341.3	Standard non polar	33892256
SAICAR,6TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C	4883.1	Standard polar	33892256
SAICAR,6TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3630.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3292.5	Standard non polar	33892256
SAICAR,6TMS,isomer #27	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4927.0	Standard polar	33892256
SAICAR,6TMS,isomer #28	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3637.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #28	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3279.2	Standard non polar	33892256
SAICAR,6TMS,isomer #28	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4959.3	Standard polar	33892256
SAICAR,6TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3600.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3338.3	Standard non polar	33892256
SAICAR,6TMS,isomer #29	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4911.5	Standard polar	33892256
SAICAR,6TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3482.1	Semi standard non polar	33892256
SAICAR,6TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3226.0	Standard non polar	33892256
SAICAR,6TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5632.4	Standard polar	33892256
SAICAR,6TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3651.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	3322.4	Standard non polar	33892256
SAICAR,6TMS,isomer #30	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C2N([Si](C)(C)C)[Si](C)(C)C)[C@@H]1O	4708.0	Standard polar	33892256
SAICAR,6TMS,isomer #31	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3573.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #31	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3278.5	Standard non polar	33892256
SAICAR,6TMS,isomer #31	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5084.1	Standard polar	33892256
SAICAR,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3504.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3201.5	Standard non polar	33892256
SAICAR,6TMS,isomer #32	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5451.2	Standard polar	33892256
SAICAR,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3573.5	Semi standard non polar	33892256
SAICAR,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3310.7	Standard non polar	33892256
SAICAR,6TMS,isomer #33	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5139.2	Standard polar	33892256
SAICAR,6TMS,isomer #34	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3573.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #34	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3324.8	Standard non polar	33892256
SAICAR,6TMS,isomer #34	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5185.0	Standard polar	33892256
SAICAR,6TMS,isomer #35	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3505.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #35	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3396.1	Standard non polar	33892256
SAICAR,6TMS,isomer #35	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5141.9	Standard polar	33892256
SAICAR,6TMS,isomer #36	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3623.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #36	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3306.9	Standard non polar	33892256
SAICAR,6TMS,isomer #36	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	4994.1	Standard polar	33892256
SAICAR,6TMS,isomer #37	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3610.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #37	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3300.8	Standard non polar	33892256
SAICAR,6TMS,isomer #37	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	5017.4	Standard polar	33892256
SAICAR,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3585.4	Semi standard non polar	33892256
SAICAR,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3355.1	Standard non polar	33892256
SAICAR,6TMS,isomer #38	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	4958.6	Standard polar	33892256
SAICAR,6TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3626.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	3289.3	Standard non polar	33892256
SAICAR,6TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1	4910.1	Standard polar	33892256
SAICAR,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3492.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	3346.2	Standard non polar	33892256
SAICAR,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O[Si](C)(C)C	5356.1	Standard polar	33892256
SAICAR,6TMS,isomer #40	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3612.6	Semi standard non polar	33892256
SAICAR,6TMS,isomer #40	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3293.3	Standard non polar	33892256
SAICAR,6TMS,isomer #40	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4962.3	Standard polar	33892256
SAICAR,6TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3586.8	Semi standard non polar	33892256
SAICAR,6TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3346.8	Standard non polar	33892256
SAICAR,6TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	4901.9	Standard polar	33892256
SAICAR,6TMS,isomer #42	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3634.1	Semi standard non polar	33892256
SAICAR,6TMS,isomer #42	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	3326.7	Standard non polar	33892256
SAICAR,6TMS,isomer #42	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C	4738.9	Standard polar	33892256
SAICAR,6TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3627.0	Semi standard non polar	33892256
SAICAR,6TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	3298.6	Standard non polar	33892256
SAICAR,6TMS,isomer #43	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C	4983.0	Standard polar	33892256
SAICAR,6TMS,isomer #44	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3602.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #44	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	3306.2	Standard non polar	33892256
SAICAR,6TMS,isomer #44	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O	5014.9	Standard polar	33892256
SAICAR,6TMS,isomer #45	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3596.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #45	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3354.9	Standard non polar	33892256
SAICAR,6TMS,isomer #45	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	4970.1	Standard polar	33892256
SAICAR,6TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3640.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3345.3	Standard non polar	33892256
SAICAR,6TMS,isomer #46	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	4812.4	Standard polar	33892256
SAICAR,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3645.1	Semi standard non polar	33892256
SAICAR,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	3335.9	Standard non polar	33892256
SAICAR,6TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C	4758.8	Standard polar	33892256
SAICAR,6TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3511.1	Semi standard non polar	33892256
SAICAR,6TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3352.8	Standard non polar	33892256
SAICAR,6TMS,isomer #5	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5403.4	Standard polar	33892256
SAICAR,6TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3593.3	Semi standard non polar	33892256
SAICAR,6TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3281.8	Standard non polar	33892256
SAICAR,6TMS,isomer #6	C[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5115.9	Standard polar	33892256
SAICAR,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3525.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	3185.0	Standard non polar	33892256
SAICAR,6TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)[Si](C)(C)C	5463.7	Standard polar	33892256
SAICAR,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3580.5	Semi standard non polar	33892256
SAICAR,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	3317.8	Standard non polar	33892256
SAICAR,6TMS,isomer #8	C[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C)[Si](C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=N1)C(=O)O	5183.0	Standard polar	33892256
SAICAR,6TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3582.7	Semi standard non polar	33892256
SAICAR,6TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3315.4	Standard non polar	33892256
SAICAR,6TMS,isomer #9	C[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5209.0	Standard polar	33892256
SAICAR,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	3915.8	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	3888.8	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O	3914.4	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	3897.7	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@H](O)[C@@H]1O	4034.1	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4008.6	Semi standard non polar	33892256
SAICAR,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[C@@H](CC(=O)O)C(=O)O	3953.2	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1)C(=O)O	3974.0	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4035.7	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C1N	4000.1	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	3965.3	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	4100.2	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4071.8	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4007.4	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4073.6	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4040.5	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4006.5	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4177.5	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	3959.6	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4186.0	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O	4121.9	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(C1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C	4069.5	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4123.2	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	3962.7	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	4096.1	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4054.5	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	4016.9	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)C(=O)O	3958.7	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	3940.7	Semi standard non polar	33892256
SAICAR,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	4079.7	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)C(=O)O	4098.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	4201.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4151.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O[Si](C)(C)C(C)(C)C	4142.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N)[C@@H]1O	4283.3	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4283.4	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C2N)[C@@H]1O	4236.5	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]1O	4184.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4231.3	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	4087.1	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)C(=O)O	4216.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	4095.7	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4170.1	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	4134.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4192.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4143.5	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1)[Si](C)(C)C(C)(C)C	4132.1	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N	4270.8	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4270.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C1N	4223.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4172.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4220.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1)C(=O)O	4218.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O[Si](C)(C)C(C)(C)C	4194.3	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4159.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4122.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1)C(=O)O	4276.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4282.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4231.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)C(=O)O	4192.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4228.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1	4260.1	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4256.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4177.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4222.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1	4168.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4220.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O)N=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4354.2	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=C2N)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4282.9	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC(C(=O)N[C@@H](CC(=O)O)C(=O)O)=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1O	4280.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4315.6	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)N(C(=O)C1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=N1)[C@@H](CC(=O)O)C(=O)O	4221.5	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4143.8	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=N1	4082.0	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1	4199.3	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=C(C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4151.4	Semi standard non polar	33892256
SAICAR,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)C1=C(N)N([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=N1)[Si](C)(C)C(C)(C)C	4141.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n1-9732500000-f3a7f13b1dee5f81c7a8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (3 TMS) - 70eV, Positive	splash10-05ot-9600116000-74a62efcb34072bbe352	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - SAICAR GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	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 - SAICAR 10V, Positive-QTOF	splash10-055o-1592600000-05db249dfb0f14143f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 20V, Positive-QTOF	splash10-001i-3950000000-6ebf6a64483dd1392782	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 40V, Positive-QTOF	splash10-001l-5940000000-e218e278f5195eb90341	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 10V, Negative-QTOF	splash10-0ug3-6381900000-4fec69ff813fe652ea7d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 20V, Negative-QTOF	splash10-004j-9350000000-e4e387627fbca1ef1201	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 40V, Negative-QTOF	splash10-004i-9100000000-95f6153e96335a5d2b32	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 10V, Negative-QTOF	splash10-0f79-2012900000-f38ec5261c12799bc354	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 20V, Negative-QTOF	splash10-004i-9022000000-a24939a2980b6834f5bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 40V, Negative-QTOF	splash10-004i-9110000000-7f66eadbb3c3527bbc8c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 10V, Positive-QTOF	splash10-0a4i-0024900000-6f3c27fcd647c50d79d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 20V, Positive-QTOF	splash10-0096-1293000000-d46017274b02e79e4277	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - SAICAR 40V, Positive-QTOF	splash10-0006-3891000000-ed7da10b4a914197adb3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Cerebrospinal Fluid (CSF)
Urine

Tissue Locations

Fibroblasts
Intestine

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0 uM	Adult (>18 years old)	Not Specified	Normal	15114530	details
Urine	Detected and Quantified	<1 umol/mmol creatinine	Infant (0-1 year old)	Male	Normal	24182348	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	921.0 (0.0-1842.0) uM	Adult (>18 years old)	Not Specified	Adenylosuccinate lyase deficiency	15571235	details
Cerebrospinal Fluid (CSF)	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Female	ATIC deficiency	15114530	details
Urine	Detected and Quantified	<0.300 umol/mmol creatinine	Infant (0-1 year old)	Male	Fumarase deficiency	24182348	details
Urine	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Female	ATIC deficiency	15114530	details

Associated Disorders and Diseases

Disease References

Adenylosuccinate lyase deficiency
Marinaki AM, Champion M, Kurian MA, Simmonds HA, Marie S, Vincent MF, van den Berghe G, Duley JA, Fairbanks LD: Adenylosuccinate lyase deficiency--first British case. Nucleosides Nucleotides Nucleic Acids. 2004 Oct;23(8-9):1231-3. [PubMed:15571235 ]
ATIC deficiency
Wevers RA, Engelke UF, Moolenaar SH, Brautigam C, de Jong JG, Duran R, de Abreu RA, van Gennip AH: 1H-NMR spectroscopy of body fluids: inborn errors of purine and pyrimidine metabolism. Clin Chem. 1999 Apr;45(4):539-48. [PubMed:10102915 ] Marie S, Heron B, Bitoun P, Timmerman T, Van Den Berghe G, Vincent MF: AICA-ribosiduria: a novel, neurologically devastating inborn error of purine biosynthesis caused by mutation of ATIC. Am J Hum Genet. 2004 Jun;74(6):1276-81. Epub 2004 Apr 26. [PubMed:15114530 ]
Fumarase deficiency
Tregoning S, Salter W, Thorburn DR, Durkie M, Panayi M, Wu JY, Easterbrook A, Coman DJ: Fumarase deficiency in dichorionic diamniotic twins. Twin Res Hum Genet. 2013 Dec;16(6):1117-20. doi: 10.1017/thg.2013.72. Epub 2013 Nov 4. [PubMed:24182348 ]

Associated OMIM IDs

103050 (Adenylosuccinate lyase deficiency)
608688 (ATIC deficiency)
606812 (Fumarase deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022251

KNApSAcK ID

Not Available

Chemspider ID

141175

KEGG Compound ID

C04823

BioCyc ID

P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE

BiGG ID

44624

Wikipedia Link

Phosphoribosylaminoimidazolesuccinocarboxamide

METLIN ID

5762

PubChem Compound

160666

PDB ID

Not Available

ChEBI ID

18319

Food Biomarker Ontology

Not Available

VMH ID

25AICS

MarkerDB ID

MDB00000256

Good Scents ID

Not Available

References

Synthesis Reference

Shaw, Gordon; Thomas, Peter S.; Patey, Carole A. H.; Thomas, Susan E. Purines, pyrimidines and imidazoles. Part 50. Inhibition of adenylosuccinate AMP-lyase no. 4.3.2.2. by derivatives of N-(5-amino-1-b-D-ribofuranosylimidazole-4-carbonyl)-L-aspartic acid 5'-phosphate (SAICAR) and virazole 5'-phosphate. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1979), (6), 1415-24.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kmoch S, Hartmannova H, Stiburkova B, Krijt J, Zikanova M, Sebesta I: Human adenylosuccinate lyase (ADSL), cloning and characterization of full-length cDNA and its isoform, gene structure and molecular basis for ADSL deficiency in six patients. Hum Mol Genet. 2000 Jun 12;9(10):1501-13. [PubMed:10888601 ]
Race V, Marie S, Vincent MF, Van den Berghe G: Clinical, biochemical and molecular genetic correlations in adenylosuccinate lyase deficiency. Hum Mol Genet. 2000 Sep 1;9(14):2159-65. [PubMed:10958654 ]
Wevers RA, Engelke UF, Moolenaar SH, Brautigam C, de Jong JG, Duran R, de Abreu RA, van Gennip AH: 1H-NMR spectroscopy of body fluids: inborn errors of purine and pyrimidine metabolism. Clin Chem. 1999 Apr;45(4):539-48. [PubMed:10102915 ]
Marinaki AM, Champion M, Kurian MA, Simmonds HA, Marie S, Vincent MF, van den Berghe G, Duley JA, Fairbanks LD: Adenylosuccinate lyase deficiency--first British case. Nucleosides Nucleotides Nucleic Acids. 2004 Oct;23(8-9):1231-3. [PubMed:15571235 ]
Laikind PK, Seegmiller JE, Gruber HE: Detection of 5'-phosphoribosyl-4-(N-succinylcarboxamide)-5-aminoimidazole in urine by use of the Bratton-Marshall reaction: identification of patients deficient in adenylosuccinate lyase activity. Anal Biochem. 1986 Jul;156(1):81-90. [PubMed:3740420 ]
Zikanova M, Krijt J, Hartmannova H, Kmoch S: Preparation of 5-amino-4-imidazole-N-succinocarboxamide ribotide, 5-amino-4-imidazole-N-succinocarboxamide riboside and succinyladenosine, compounds usable in diagnosis and research of adenylosuccinate lyase deficiency. J Inherit Metab Dis. 2005;28(4):493-9. [PubMed:15902552 ]
Keller KE, Tan IS, Lee YS: SAICAR stimulates pyruvate kinase isoform M2 and promotes cancer cell survival in glucose-limited conditions. Science. 2012 Nov 23;338(6110):1069-72. doi: 10.1126/science.1224409. Epub 2012 Oct 18. [PubMed:23086999 ]

Enzymes

Enzyme Details

1. Adenylosuccinate lyase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: ADSL
Uniprot ID:: P30566
Molecular weight:: 54888.735

Reactions

SAICAR → Fumaric acid + AICAR	details
SAICAR → Fumaric acid + AICAR	details

Enzyme Details

2. Multifunctional protein ADE2

General function:: Involved in phosphoribosylaminoimidazole carboxylase activity
Specific function:: Not Available
Gene Name:: PAICS
Uniprot ID:: P22234
Molecular weight:: 47078.82

Reactions

Adenosine triphosphate + 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid + L-Aspartic acid → ADP + Phosphate + SAICAR	details
Adenosine triphosphate + 5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid + L-Aspartic acid → ADP + Phosphate + SAICAR	details

Showing metabocard for SAICAR (HMDB0000797)

MOL for HMDB0000797 (SAICAR)

3D MOL for HMDB0000797 (SAICAR)

3D SDF for HMDB0000797 (SAICAR)

3D-SDF for HMDB0000797 (SAICAR)

PDB for HMDB0000797 (SAICAR)

3D PDB for HMDB0000797 (SAICAR)

SMILES for HMDB0000797 (SAICAR)

INCHI for HMDB0000797 (SAICAR)

Structure for HMDB0000797 (SAICAR)

3D Structure for HMDB0000797 (SAICAR)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions