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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:00 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029368

Secondary Accession Numbers

HMDB29368

Metabolite Identification

Common Name

Saxitoxin

Description

Saxitoxin is a paralytic poison from Alaska butter clams (Saxidomus giganteus), toxic mussels (Mytilus californianus), the plankton Gonyaulax cantenella and Protogonyaulax tamarensis. Causal agent of paralytic shellfish poisoning. Saxitoxin (STX) is a neurotoxin naturally produced by certain species of marine dinoflagellates (Alexandrium sp., Gymnodinium sp., Pyrodinium sp.) and cyanobacteria (Anabaena sp., some Aphanizomenon species, Cylindrospermopsis sp., Lyngbya sp., Planktothrix sp.). Ingestion of saxitoxin (usually through shellfish contaminated by toxic algal blooms) is responsible for the human illness known as paralytic shellfish poisoning (PSP). (Wikipedia

Structure

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

HMDB0029368
     RDKit          3D
Saxitoxin
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.4453   -3.2094    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.0138    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2328   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.1733   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2075    1.0938   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.0803    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.2180    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    0.5362    1.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.9065    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.4619   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4189    1.8979   -0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0277    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    3.2460    1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.9048    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.0989   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0609   -1.4126    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.8527    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.5666   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.3497   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.7336   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.5143   -2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -3.5774    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.7833   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.3918    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.0237   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.1456   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -0.1616    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    1.4809    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.1463   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6426   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.8297    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.5423    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.1616    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -2.9127    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.4349   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -1.3989   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.4915   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.4802   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16  2  1  0
 15 10  1  0
 19 15  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  6
 11 30  1  0
 13 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END


  Mrv0541 02241218222D          

 21 23  0  0  1  0            999 V2000
   -0.1584   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.2852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2705    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1584    3.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850    0.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7696   -0.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546    0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029368

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22N=C(N)N[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1

> <INCHI_KEY>
RPQXVSUAYFXFJA-HGRQIUPRSA-N

> <FORMULA>
C10H17N7O4

> <MOLECULAR_WEIGHT>
299.2865

> <EXACT_MASS>
299.134202067

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.072227914104992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4R,10aS,10bS)-2-amino-10,10-dihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-2.8037106638589284

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.447218943974836

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.74004021479724

> <JCHEM_PKA_STRONGEST_BASIC>
9.888466028190404

> <JCHEM_POLAR_SURFACE_AREA>
182.30999999999997

> <JCHEM_REFRACTIVITY>
78.12960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R,10aS,10bS)-2-amino-10,10-dihydroxy-6-imino-3H,4H,5H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029368
     RDKit          3D
Saxitoxin
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.4453   -3.2094    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.0138    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2328   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.1733   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2075    1.0938   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.0803    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.2180    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    0.5362    1.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.9065    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.4619   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4189    1.8979   -0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0277    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    3.2460    1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.9048    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.0989   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0609   -1.4126    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.8527    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.5666   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.3497   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.7336   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.5143   -2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -3.5774    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.7833   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.3918    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.0237   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.1456   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -0.1616    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    1.4809    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.1463   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6426   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.8297    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.5423    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.1616    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -2.9127    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.4349   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -1.3989   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.4915   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.4802   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16  2  1  0
 15 10  1  0
 19 15  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  6
 11 30  1  0
 13 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -0.296  -0.681   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.038   0.089   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.038   1.629   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.372   2.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.372   3.939   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.038   4.709   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.038   6.249   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.296   7.019   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       2.372   7.019   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.705   1.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.705   0.089   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.170  -0.387   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.075   0.859   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.615   0.859   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.170   2.105   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.372  -0.681   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.692  -2.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.224  -2.348   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.850  -0.942   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.356  -0.966   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.819  -2.138   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   15                                                  
CONECT   11   10   12   16   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10                                                       
CONECT   16   11    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0029368
HETATM    1  N1  UNL     1       0.445  -3.209   0.811  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.204  -2.014   0.372  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.286  -1.233  -0.209  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.112   0.173  -0.151  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.207   1.094  -0.477  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.292   1.080   0.337  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.250   0.218   0.647  1.00  0.00           C  
HETATM    8  N3  UNL     1       5.292   0.536   1.611  1.00  0.00           N  
HETATM    9  O2  UNL     1       4.281  -0.906   0.110  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.170   0.462  -0.954  1.00  0.00           C  
HETATM   11  N4  UNL     1      -0.419   1.898  -0.774  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.049   2.028   0.496  1.00  0.00           C  
HETATM   13  N5  UNL     1      -1.125   3.246   1.268  1.00  0.00           N  
HETATM   14  N6  UNL     1      -1.551   0.905   0.874  1.00  0.00           N  
HETATM   15  C7  UNL     1      -1.296  -0.099  -0.132  1.00  0.00           C  
HETATM   16  N7  UNL     1      -1.061  -1.413   0.400  1.00  0.00           N  
HETATM   17  C8  UNL     1      -2.341  -1.853   0.881  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.223  -1.567  -0.315  1.00  0.00           C  
HETATM   19  C10 UNL     1      -2.564  -0.350  -0.929  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.405   0.734  -0.735  1.00  0.00           O  
HETATM   21  O4  UNL     1      -2.298  -0.514  -2.281  1.00  0.00           O  
HETATM   22  H1  UNL     1       1.403  -3.577   0.737  1.00  0.00           H  
HETATM   23  H2  UNL     1       2.059  -1.783  -0.628  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.775   0.392   0.930  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.495   1.024  -1.579  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.753   2.146  -0.377  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.997  -0.162   1.875  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.307   1.481   2.026  1.00  0.00           H  
HETATM   29  H8  UNL     1      -0.122   0.146  -1.984  1.00  0.00           H  
HETATM   30  H9  UNL     1      -0.176   2.643  -1.446  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.272   3.830   1.354  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.013   3.542   1.733  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.648  -1.162   1.688  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.366  -2.913   1.187  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.094  -2.435  -1.010  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.276  -1.399  -0.051  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.221   0.492  -0.252  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.467  -1.480  -2.491  1.00  0.00           H  
CONECT    1    2    2   22
CONECT    2    3   16
CONECT    3    4   23
CONECT    4    5   10   24
CONECT    5    6   25   26
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   27   28
CONECT   10   11   15   29
CONECT   11   12   30
CONECT   12   13   14   14
CONECT   13   31   32
CONECT   14   15
CONECT   15   16   19
CONECT   16   17
CONECT   17   18   33   34
CONECT   18   19   35   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   38
END

HMDB0029368
     RDKit          3D
Saxitoxin
 38 40  0  0  0  0  0  0  0  0999 V2000
    0.4453   -3.2094    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -2.0138    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855   -1.2328   -0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    0.1733   -0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2075    1.0938   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    1.0803    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    0.2180    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    0.5362    1.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -0.9065    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    0.4619   -0.9539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4189    1.8979   -0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0277    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    3.2460    1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.9048    0.8738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -0.0989   -0.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0609   -1.4126    0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -1.8527    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.5666   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -0.3497   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    0.7336   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.5143   -2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -3.5774    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.7833   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    0.3918    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.0237   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.1456   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -0.1616    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070    1.4809    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.1463   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763    2.6426   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.8297    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    3.5423    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -1.1616    1.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -2.9127    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -2.4349   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -1.3989   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.4915   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.4802   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16  2  1  0
 15 10  1  0
 19 15  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  1
  5 25  1  0
  5 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  6
 11 30  1  0
 13 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gonyaulax catenella poison	HMDB
Mytilus californianus poison	HMDB
Saxidomus giganteus poison	HMDB
Saxitoxin (8ci)	HMDB
Gonyaulax toxin	HMDB
Mitilotoxin	HMDB
Toxin, gonyaulax	HMDB
Saxitonin	HMDB

Chemical Formula

C₁₀H₁₇N₇O₄

Average Molecular Weight

299.2865

Monoisotopic Molecular Weight

299.134202067

IUPAC Name

[(4R,10aS,10bS)-2-amino-10,10-dihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Traditional Name

[(4R,10aS,10bS)-2-amino-10,10-dihydroxy-6-imino-3H,4H,5H,8H,9H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

CAS Registry Number

35523-89-8

SMILES

NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22N=C(N)N[C@@H]12

InChI Identifier

InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1

InChI Key

RPQXVSUAYFXFJA-HGRQIUPRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

Saxitoxin-gonyautoxin skeleton
Imidazopyrimidine
Alkaloid or derivatives
1,3-diazinane
Imidazolidine
Pyrrolidine
Guanidine
Organoheterocyclic compound
Carboximidamide
Carbonyl hydrate
Carboximidic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:34970 )
organic heterotricyclic compound (CHEBI:34970 )
guanidines (CHEBI:34970 )
alkaloid (CHEBI:34970 )
Alkaloids (C13757 )
Carbamate derivatives (C13757 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0029368)

Exogenous

Food

Food (HMDB: HMDB0029368)

Process

Not Available

Role

Biological role

toxin (HMDB: HMDB0029368)
neurotoxin (HMDB: HMDB0029368)
marine metabolite (HMDB: HMDB0029368)
sodium channel blocker (HMDB: HMDB0029368)

Modulator

Membrane transport modulator

Sodium channel blocker (HMDB: HMDB0029368)

Industrial application

Pharmaceutical industry

Emetic agent (HMDB: HMDB0029368)

Indirect biological role

Neurotoxin (HMDB: HMDB0029368)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.12 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-2.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.13 m³·mol⁻¹	ChemAxon
Polarizability	28.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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]+	164.755	31661259
DarkChem	[M-H]-	164.817	31661259
DeepCCS	[M-2H]-	199.282	30932474
DeepCCS	[M+Na]+	174.197	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	169.3	32859911
AllCCS	[M+Na]+	170.2	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	166.5	32859911
AllCCS	[M+HCOO]-	166.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saxitoxin	NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22N=C(N)N[C@@H]12	4955.7	Standard polar	33892256
Saxitoxin	NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22N=C(N)N[C@@H]12	3106.0	Standard non polar	33892256
Saxitoxin	NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]22N=C(N)N[C@@H]12	3336.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Saxitoxin,1TMS,isomer #1	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3173.5	Semi standard non polar	33892256
Saxitoxin,1TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13	3191.1	Semi standard non polar	33892256
Saxitoxin,1TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3207.6	Semi standard non polar	33892256
Saxitoxin,1TMS,isomer #4	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(N)=O	3136.1	Semi standard non polar	33892256
Saxitoxin,1TMS,isomer #5	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3077.8	Semi standard non polar	33892256
Saxitoxin,1TMS,isomer #6	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3102.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3159.4	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #10	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3112.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #11	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@@H]13	3139.6	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #12	C[Si](C)(C)N(C1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O)[Si](C)(C)C	3288.3	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C	3127.6	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #14	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3207.1	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #15	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3175.5	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #16	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3070.5	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #17	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O	2992.2	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #18	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3032.1	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@@H]13	3175.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C	3213.6	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #4	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3103.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #5	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3131.4	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #6	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3138.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #7	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@@H]13	3264.8	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #8	C[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13)[Si](C)(C)C	3214.6	Semi standard non polar	33892256
Saxitoxin,2TMS,isomer #9	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3149.0	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@@H]13	3153.0	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@@H]13	2699.8	Standard non polar	33892256
Saxitoxin,3TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@@H]13	3131.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@@H]13	2719.9	Standard non polar	33892256
Saxitoxin,3TMS,isomer #11	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3283.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #11	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2838.2	Standard non polar	33892256
Saxitoxin,3TMS,isomer #12	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3143.2	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #12	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2732.3	Standard non polar	33892256
Saxitoxin,3TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C	3203.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C	2876.9	Standard non polar	33892256
Saxitoxin,3TMS,isomer #14	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3169.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #14	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2734.6	Standard non polar	33892256
Saxitoxin,3TMS,isomer #15	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3047.4	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #15	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2631.6	Standard non polar	33892256
Saxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3022.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2626.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #17	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3012.8	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #17	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2789.8	Standard non polar	33892256
Saxitoxin,3TMS,isomer #18	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	3276.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #18	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	2934.4	Standard non polar	33892256
Saxitoxin,3TMS,isomer #19	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3248.8	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #19	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	2898.6	Standard non polar	33892256
Saxitoxin,3TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3227.2	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2755.3	Standard non polar	33892256
Saxitoxin,3TMS,isomer #20	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3200.5	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #20	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2774.1	Standard non polar	33892256
Saxitoxin,3TMS,isomer #21	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	3326.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #21	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	2867.3	Standard non polar	33892256
Saxitoxin,3TMS,isomer #22	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3148.3	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #22	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2761.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #23	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C)[Si](C)(C)C	3115.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #23	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C)[Si](C)(C)C	2916.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #24	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3109.9	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #24	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	2845.8	Standard non polar	33892256
Saxitoxin,3TMS,isomer #25	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	3085.4	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #25	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	2842.5	Standard non polar	33892256
Saxitoxin,3TMS,isomer #26	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3019.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #26	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	2789.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #27	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3077.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #27	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2688.1	Standard non polar	33892256
Saxitoxin,3TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3031.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	2670.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #29	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3093.3	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #29	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	2770.0	Standard non polar	33892256
Saxitoxin,3TMS,isomer #3	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3108.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #3	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2620.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #30	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@@H]1COC(N)=O	3184.6	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #30	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@@H]1COC(N)=O	2985.8	Standard non polar	33892256
Saxitoxin,3TMS,isomer #31	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3182.7	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #31	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2870.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #32	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3053.3	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #32	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	2810.5	Standard non polar	33892256
Saxitoxin,3TMS,isomer #33	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3030.5	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #33	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2686.3	Standard non polar	33892256
Saxitoxin,3TMS,isomer #34	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3114.8	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #34	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2762.6	Standard non polar	33892256
Saxitoxin,3TMS,isomer #35	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2931.3	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #35	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2652.5	Standard non polar	33892256
Saxitoxin,3TMS,isomer #4	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3133.3	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #4	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	2774.7	Standard non polar	33892256
Saxitoxin,3TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3126.2	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #5	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2697.4	Standard non polar	33892256
Saxitoxin,3TMS,isomer #6	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@@H]13	3251.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #6	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@@H]13	2803.4	Standard non polar	33892256
Saxitoxin,3TMS,isomer #7	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3176.8	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #7	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2827.5	Standard non polar	33892256
Saxitoxin,3TMS,isomer #8	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3135.5	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #8	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2811.1	Standard non polar	33892256
Saxitoxin,3TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3115.1	Semi standard non polar	33892256
Saxitoxin,3TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2653.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@@H]13	3241.9	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #1	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@@H]13	2827.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3042.1	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #10	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2613.7	Standard non polar	33892256
Saxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3027.1	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #11	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2619.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #12	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3045.4	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #12	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2810.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C	3238.0	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #13	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C	2906.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3229.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #14	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2916.2	Standard non polar	33892256
Saxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3189.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #15	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2760.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #16	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	3293.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #16	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	2827.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #17	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3151.6	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #17	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2776.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3080.3	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #18	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2786.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #19	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3105.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #19	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2921.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3154.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2815.5	Standard non polar	33892256
Saxitoxin,4TMS,isomer #20	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3094.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #20	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2834.4	Standard non polar	33892256
Saxitoxin,4TMS,isomer #21	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3046.4	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #21	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2831.5	Standard non polar	33892256
Saxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3060.1	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #22	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2670.7	Standard non polar	33892256
Saxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3029.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #23	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2663.5	Standard non polar	33892256
Saxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3160.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #24	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2803.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #25	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3180.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #25	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2942.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #26	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3106.1	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #26	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2755.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #27	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3069.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #27	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2838.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3036.3	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2661.7	Standard non polar	33892256
Saxitoxin,4TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3108.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2719.4	Standard non polar	33892256
Saxitoxin,4TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3118.6	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #3	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2826.2	Standard non polar	33892256
Saxitoxin,4TMS,isomer #30	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2955.6	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #30	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2621.2	Standard non polar	33892256
Saxitoxin,4TMS,isomer #31	C[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13)[Si](C)(C)C	3248.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #31	C[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13)[Si](C)(C)C	2994.2	Standard non polar	33892256
Saxitoxin,4TMS,isomer #32	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C	3121.4	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #32	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C	2861.3	Standard non polar	33892256
Saxitoxin,4TMS,isomer #33	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3194.6	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #33	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3000.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #34	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3164.0	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #34	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2914.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #35	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3085.9	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #35	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	2870.8	Standard non polar	33892256
Saxitoxin,4TMS,isomer #36	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3214.9	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #36	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	2966.8	Standard non polar	33892256
Saxitoxin,4TMS,isomer #37	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3164.3	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #37	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2788.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #38	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3055.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #38	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2725.9	Standard non polar	33892256
Saxitoxin,4TMS,isomer #39	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3189.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #39	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2853.2	Standard non polar	33892256
Saxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3089.5	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #4	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2666.4	Standard non polar	33892256
Saxitoxin,4TMS,isomer #40	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3122.9	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #40	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2797.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #41	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3031.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #41	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2815.8	Standard non polar	33892256
Saxitoxin,4TMS,isomer #42	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3005.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #42	C[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	2920.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #43	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3002.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #43	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O	2801.3	Standard non polar	33892256
Saxitoxin,4TMS,isomer #44	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2965.4	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #44	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2688.3	Standard non polar	33892256
Saxitoxin,4TMS,isomer #45	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3013.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #45	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O)O	2869.0	Standard non polar	33892256
Saxitoxin,4TMS,isomer #46	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3000.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #46	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2712.4	Standard non polar	33892256
Saxitoxin,4TMS,isomer #47	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3081.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #47	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2850.0	Standard non polar	33892256
Saxitoxin,4TMS,isomer #48	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2963.0	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #48	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2682.3	Standard non polar	33892256
Saxitoxin,4TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@@H]13	3110.7	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@@H]13	2745.1	Standard non polar	33892256
Saxitoxin,4TMS,isomer #6	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3267.2	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #6	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2806.0	Standard non polar	33892256
Saxitoxin,4TMS,isomer #7	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3158.0	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #7	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2752.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #8	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3198.0	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #8	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2879.6	Standard non polar	33892256
Saxitoxin,4TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3158.8	Semi standard non polar	33892256
Saxitoxin,4TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2726.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #1	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3216.9	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #1	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2917.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3038.9	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #10	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2684.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3039.9	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #11	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2682.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3196.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #12	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2773.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #13	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3212.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #13	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2909.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #14	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3152.0	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #14	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2773.5	Standard non polar	33892256
Saxitoxin,5TMS,isomer #15	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3115.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #15	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2849.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3059.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2661.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #17	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3096.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #17	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2697.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2993.2	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2613.0	Standard non polar	33892256
Saxitoxin,5TMS,isomer #19	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3263.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #19	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2938.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3207.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #2	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2935.1	Standard non polar	33892256
Saxitoxin,5TMS,isomer #20	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3146.4	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #20	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2856.5	Standard non polar	33892256
Saxitoxin,5TMS,isomer #21	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C	3186.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #21	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C	3003.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #22	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3144.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #22	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2879.0	Standard non polar	33892256
Saxitoxin,5TMS,isomer #23	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3113.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #23	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2884.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #24	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3219.7	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #24	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2949.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #25	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3128.7	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #25	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2776.0	Standard non polar	33892256
Saxitoxin,5TMS,isomer #26	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3051.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #26	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2726.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #27	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3183.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #27	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2822.5	Standard non polar	33892256
Saxitoxin,5TMS,isomer #28	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3142.7	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #28	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2796.7	Standard non polar	33892256
Saxitoxin,5TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3032.6	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2778.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3153.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #3	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2787.6	Standard non polar	33892256
Saxitoxin,5TMS,isomer #30	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3015.1	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #30	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2774.7	Standard non polar	33892256
Saxitoxin,5TMS,isomer #31	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3044.0	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #31	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2930.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #32	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2988.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #32	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2684.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #33	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3105.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #33	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2778.0	Standard non polar	33892256
Saxitoxin,5TMS,isomer #34	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3030.6	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #34	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2684.0	Standard non polar	33892256
Saxitoxin,5TMS,isomer #35	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3049.5	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #35	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2869.7	Standard non polar	33892256
Saxitoxin,5TMS,isomer #36	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2996.1	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #36	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2660.7	Standard non polar	33892256
Saxitoxin,5TMS,isomer #37	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C)[Si](C)(C)C	3206.7	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #37	C[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C)[Si](C)(C)C	3066.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #38	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3166.4	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #38	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2984.5	Standard non polar	33892256
Saxitoxin,5TMS,isomer #39	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	3123.1	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #39	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O)O	2894.7	Standard non polar	33892256
Saxitoxin,5TMS,isomer #4	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	3277.0	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #4	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@@H]13	2844.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #40	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #40	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C	2960.6	Standard non polar	33892256
Saxitoxin,5TMS,isomer #41	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3047.7	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #41	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2834.1	Standard non polar	33892256
Saxitoxin,5TMS,isomer #42	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3097.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #42	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2895.3	Standard non polar	33892256
Saxitoxin,5TMS,isomer #43	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	3080.8	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #43	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C	2910.6	Standard non polar	33892256
Saxitoxin,5TMS,isomer #44	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3013.1	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #44	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2750.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #45	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3132.6	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #45	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2856.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #46	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3049.4	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #46	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2749.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #47	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2964.2	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #47	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2800.2	Standard non polar	33892256
Saxitoxin,5TMS,isomer #48	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2971.1	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #48	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2733.4	Standard non polar	33892256
Saxitoxin,5TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3156.2	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2823.3	Standard non polar	33892256
Saxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3088.6	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #6	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2776.8	Standard non polar	33892256
Saxitoxin,5TMS,isomer #7	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	3118.3	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #7	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N)=N[C@@]321	2924.5	Standard non polar	33892256
Saxitoxin,5TMS,isomer #8	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3114.4	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #8	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2836.9	Standard non polar	33892256
Saxitoxin,5TMS,isomer #9	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3080.9	Semi standard non polar	33892256
Saxitoxin,5TMS,isomer #9	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2854.7	Standard non polar	33892256
Saxitoxin,6TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3286.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #1	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2935.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	3181.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #10	C[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@@H]13	2840.5	Standard non polar	33892256
Saxitoxin,6TMS,isomer #11	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3076.5	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #11	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2794.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #12	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3069.1	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #12	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2788.4	Standard non polar	33892256
Saxitoxin,6TMS,isomer #13	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	3105.0	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #13	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N)=N[C@@]321	2942.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #14	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3038.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #14	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2712.2	Standard non polar	33892256
Saxitoxin,6TMS,isomer #15	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3147.0	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #15	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2745.9	Standard non polar	33892256
Saxitoxin,6TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3090.9	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #16	C[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2689.7	Standard non polar	33892256
Saxitoxin,6TMS,isomer #17	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3116.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #17	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2885.1	Standard non polar	33892256
Saxitoxin,6TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3054.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2672.1	Standard non polar	33892256
Saxitoxin,6TMS,isomer #19	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3189.5	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #19	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2935.0	Standard non polar	33892256
Saxitoxin,6TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3181.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #2	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	2888.8	Standard non polar	33892256
Saxitoxin,6TMS,isomer #20	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3224.3	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #20	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3031.5	Standard non polar	33892256
Saxitoxin,6TMS,isomer #21	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3169.2	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #21	C[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2896.8	Standard non polar	33892256
Saxitoxin,6TMS,isomer #22	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	3129.0	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #22	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C)N1[Si](C)(C)C	2966.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #23	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3075.9	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #23	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2829.9	Standard non polar	33892256
Saxitoxin,6TMS,isomer #24	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3111.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #24	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2878.2	Standard non polar	33892256
Saxitoxin,6TMS,isomer #25	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3123.1	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #25	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2922.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #26	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3059.8	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #26	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2763.7	Standard non polar	33892256
Saxitoxin,6TMS,isomer #27	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3152.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #27	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2831.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3073.9	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #28	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2751.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3010.2	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #29	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2790.9	Standard non polar	33892256
Saxitoxin,6TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3206.1	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #3	C[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3014.2	Standard non polar	33892256
Saxitoxin,6TMS,isomer #30	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3023.9	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #30	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2714.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #31	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3132.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #31	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2960.6	Standard non polar	33892256
Saxitoxin,6TMS,isomer #32	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3104.0	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #32	C[Si](C)(C)N1C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O)O	3000.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #33	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	3075.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #33	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O	2861.2	Standard non polar	33892256
Saxitoxin,6TMS,isomer #34	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3042.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #34	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2857.9	Standard non polar	33892256
Saxitoxin,6TMS,isomer #35	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3047.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #35	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2803.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3161.8	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #4	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2891.4	Standard non polar	33892256
Saxitoxin,6TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3169.0	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #5	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2927.4	Standard non polar	33892256
Saxitoxin,6TMS,isomer #6	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3250.1	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #6	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2952.3	Standard non polar	33892256
Saxitoxin,6TMS,isomer #7	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3113.3	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #7	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2802.0	Standard non polar	33892256
Saxitoxin,6TMS,isomer #8	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3090.7	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #8	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2758.7	Standard non polar	33892256
Saxitoxin,6TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3211.6	Semi standard non polar	33892256
Saxitoxin,6TMS,isomer #9	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2833.9	Standard non polar	33892256
Saxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3240.8	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #1	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2937.1	Standard non polar	33892256
Saxitoxin,7TMS,isomer #10	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3134.6	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #10	C[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2787.6	Standard non polar	33892256
Saxitoxin,7TMS,isomer #11	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3095.7	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #11	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2828.3	Standard non polar	33892256
Saxitoxin,7TMS,isomer #12	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	3097.4	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #12	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C	2733.1	Standard non polar	33892256
Saxitoxin,7TMS,isomer #13	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3166.2	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #13	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2934.0	Standard non polar	33892256
Saxitoxin,7TMS,isomer #14	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	3116.2	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #14	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C	2864.3	Standard non polar	33892256
Saxitoxin,7TMS,isomer #15	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3156.2	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #15	C[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3014.6	Standard non polar	33892256
Saxitoxin,7TMS,isomer #16	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3101.3	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #16	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2869.6	Standard non polar	33892256
Saxitoxin,7TMS,isomer #17	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3101.3	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #17	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2816.9	Standard non polar	33892256
Saxitoxin,7TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3104.1	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #18	C[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2914.5	Standard non polar	33892256
Saxitoxin,7TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3276.6	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #2	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3NC(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3035.5	Standard non polar	33892256
Saxitoxin,7TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3221.1	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	2941.5	Standard non polar	33892256
Saxitoxin,7TMS,isomer #4	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3199.1	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #4	C[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C)O[Si](C)(C)C)N1[Si](C)(C)C	3000.2	Standard non polar	33892256
Saxitoxin,7TMS,isomer #5	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3138.6	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #5	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2861.3	Standard non polar	33892256
Saxitoxin,7TMS,isomer #6	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3149.7	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #6	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2909.5	Standard non polar	33892256
Saxitoxin,7TMS,isomer #7	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	3191.9	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #7	C[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C)O[Si](C)(C)C)C(=N)N1[Si](C)(C)C	2962.0	Standard non polar	33892256
Saxitoxin,7TMS,isomer #8	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3120.6	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #8	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2797.4	Standard non polar	33892256
Saxitoxin,7TMS,isomer #9	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3178.9	Semi standard non polar	33892256
Saxitoxin,7TMS,isomer #9	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2849.0	Standard non polar	33892256
Saxitoxin,8TMS,isomer #1	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3224.1	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #1	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2951.2	Standard non polar	33892256
Saxitoxin,8TMS,isomer #2	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	3179.5	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #2	C[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]2N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C)O[Si](C)(C)C	2903.3	Standard non polar	33892256
Saxitoxin,8TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3231.2	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #3	C[Si](C)(C)OC1(O[Si](C)(C)C)CCN2C(=N)N([Si](C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H]3N([Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=N[C@@]321	3062.5	Standard non polar	33892256
Saxitoxin,8TMS,isomer #4	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3181.2	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #4	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2909.9	Standard non polar	33892256
Saxitoxin,8TMS,isomer #5	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	3176.5	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #5	C[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C)N1[Si](C)(C)C	2857.8	Standard non polar	33892256
Saxitoxin,8TMS,isomer #6	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Saxitoxin,8TMS,isomer #6	C[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C)[C@@]23N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C)[Si](C)(C)C)N1[Si](C)(C)C	2934.0	Standard non polar	33892256
Saxitoxin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3352.6	Semi standard non polar	33892256
Saxitoxin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13	3438.9	Semi standard non polar	33892256
Saxitoxin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3450.4	Semi standard non polar	33892256
Saxitoxin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(N)=O	3313.4	Semi standard non polar	33892256
Saxitoxin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3334.2	Semi standard non polar	33892256
Saxitoxin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3329.1	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3506.5	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3563.6	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@@H]13	3578.6	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O)[Si](C)(C)C(C)(C)C	3610.8	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3527.1	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3580.6	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3577.4	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3436.0	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3406.9	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3448.7	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@@H]13	3609.5	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3615.9	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3489.2	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3487.5	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3506.4	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@@H]13	3722.5	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13)[Si](C)(C)C(C)(C)C	3580.4	Semi standard non polar	33892256
Saxitoxin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3565.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@@H]13	3739.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@@H]13	3359.3	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@@H]13	3729.0	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@@H]13	3368.3	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3772.4	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3472.9	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3710.4	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3360.3	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3748.7	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3550.5	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3720.0	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3382.1	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3581.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3350.6	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3613.1	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3304.9	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3593.5	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3491.4	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3842.0	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3564.3	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3811.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3534.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3771.0	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3411.0	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3780.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3385.6	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	3846.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	3457.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3764.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3323.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.1	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.4	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3676.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O	3550.4	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3699.4	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3514.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3630.8	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3454.2	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3643.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3376.7	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3648.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3293.4	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3655.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)NC(=N)N2CCC3(O)O	3418.5	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3630.8	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3320.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@@H]1COC(N)=O	3711.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@@H]1COC(N)=O	3605.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3689.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3503.2	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3621.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3435.8	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3623.7	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3274.4	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3660.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3423.6	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3516.4	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3353.1	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3643.5	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N)=N[C@@]321	3492.5	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3649.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3377.1	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@@H]13	3850.3	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@@H]13	3416.2	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3750.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3514.6	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3709.2	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3493.7	Standard non polar	33892256
Saxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3695.9	Semi standard non polar	33892256
Saxitoxin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3309.5	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@@H]13	3950.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@@H]13	3544.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3710.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3474.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3775.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3440.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3754.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3646.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3953.3	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3679.0	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3907.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3675.4	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3874.1	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3486.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	3947.8	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	3562.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3900.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3486.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3816.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3629.3	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3816.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3750.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3855.3	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3629.2	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3858.0	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3656.0	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3780.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3632.1	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3747.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3489.0	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3789.7	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3425.2	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3844.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3566.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3849.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3719.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3823.9	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3568.3	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3792.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3622.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3787.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3413.2	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3789.9	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3509.9	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3797.7	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3625.5	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3700.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3477.0	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13)[Si](C)(C)C(C)(C)C	3963.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)N(C(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13)[Si](C)(C)C(C)(C)C	3746.4	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3884.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3617.5	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3894.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3791.3	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3878.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3715.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3818.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3591.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3876.0	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3698.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3838.3	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3545.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3819.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3413.1	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3881.9	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3569.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3780.6	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3443.2	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3855.1	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3540.2	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3761.0	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3684.5	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3791.0	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #42	CC(C)(C)[Si](C)(C)N1C(N)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3746.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3786.8	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #43	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O	3626.5	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3714.7	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #44	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3492.3	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3751.8	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #45	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O	3682.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3757.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3497.7	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3778.1	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3632.4	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3716.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3464.6	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@@H]13	3831.4	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@@H]13	3511.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3896.5	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3586.4	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3863.8	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3512.9	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3858.0	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3666.8	Standard non polar	33892256
Saxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3821.2	Semi standard non polar	33892256
Saxitoxin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3497.8	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4044.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3811.7	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3832.8	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3645.0	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3912.8	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3589.8	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3928.5	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3663.0	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3954.2	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3826.0	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3954.1	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3726.6	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3924.4	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(N)=O)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3784.3	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3912.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3565.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3878.3	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3634.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3855.8	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N=C1N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3612.9	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	4053.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3832.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3990.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3812.7	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4009.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3767.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	4002.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O[Si](C)(C)C(C)(C)C	3910.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3962.5	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3781.6	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3947.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #23	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3770.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3982.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #24	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3815.3	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3919.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #25	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3663.2	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3926.5	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #26	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3569.2	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3965.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #27	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3663.3	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3980.9	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3692.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3874.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #29	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3776.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3954.1	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2NC(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3641.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3948.1	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #30	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3717.8	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3940.1	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3890.0	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3855.4	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #32	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3627.3	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3887.2	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #33	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3688.7	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3890.3	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #34	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(N)=O)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O[Si](C)(C)C(C)(C)C	3610.8	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3889.9	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1(O)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(N)=O)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]321	3830.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3854.9	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #36	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3599.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4006.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #37	CC(C)(C)[Si](C)(C)N1C(=N)N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@@H]1COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3960.9	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3991.5	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #38	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3873.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3995.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@@]23[C@@H]1[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=N)N2CCC3(O)O	3820.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	4043.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@@H]13	3703.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3961.8	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #40	CC(C)(C)[Si](C)(C)NC1=N[C@@]23[C@H]([C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N2CCC3(O)O)N1[Si](C)(C)C(C)(C)C	3868.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3948.4	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #41	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3726.6	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #42	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3932.4	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #42	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3829.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #43	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3922.8	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #43	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N(CCC3(O)O)C(=N)N1[Si](C)(C)C(C)(C)C	3812.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #44	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3881.3	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #44	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3640.7	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #45	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3913.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #45	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[C@H]3[C@H](COC(=O)N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3744.0	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #46	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3917.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #46	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N[Si](C)(C)C(C)(C)C)[C@@H]2N([Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N[C@]23N1CCC3(O)O	3627.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #47	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3900.9	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #47	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3787.2	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #48	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3848.7	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #48	CC(C)(C)[Si](C)(C)N=C1N2CCC(O)(O)[C@@]23N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@H]3[C@H](COC(N)=O)N1[Si](C)(C)C(C)(C)C	3696.4	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	4014.3	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)[C@@]23N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[C@@H]13	3675.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3909.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]2NC(N)=N[C@]23N1CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3741.1	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3926.0	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N([Si](C)(C)C(C)(C)C)[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3NC(N)=N[C@@]321	3875.2	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3998.6	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1(O[Si](C)(C)C(C)(C)C)CCN2C(=N)N[C@@H](COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H]3N([Si](C)(C)C(C)(C)C)C(N)=N[C@@]321	3791.5	Standard non polar	33892256
Saxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3922.1	Semi standard non polar	33892256
Saxitoxin,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)OC[C@H]1[C@@H]2N([Si](C)(C)C(C)(C)C)C(N)=N[C@]23N(CCC3(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	3787.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Saxitoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bc-9150000000-c7788a08720613df04dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saxitoxin GC-MS (2 TMS) - 70eV, Positive	splash10-0002-5294100000-915e52718988f6d4be56	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saxitoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Saxitoxin 10V, Positive-QTOF	splash10-0ue9-1097000000-1045553e7245622b4f08	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 20V, Positive-QTOF	splash10-000i-1090000000-621ed7cec113c38d0486	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 40V, Positive-QTOF	splash10-0005-9120000000-1eb9eb2878c62a2b539e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 10V, Negative-QTOF	splash10-0006-9030000000-ebf5f0a9cd0e1074d70a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 20V, Negative-QTOF	splash10-0006-9000000000-efd2b04051c5353e8364	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 40V, Negative-QTOF	splash10-0006-9000000000-b7b1dbf14e0d49a40002	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 10V, Positive-QTOF	splash10-0udi-0009000000-092de728ecbdeec2d79e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 20V, Positive-QTOF	splash10-0udi-0069000000-63bc8dae9495a67e4bfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 40V, Positive-QTOF	splash10-000i-0090000000-04dfdbdb4162d1b418b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 10V, Negative-QTOF	splash10-052b-0090000000-ca4cba3cf8dbc6d18b3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 20V, Negative-QTOF	splash10-06r6-9070000000-8c6d7ed5eb4ca21b90b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saxitoxin 40V, Negative-QTOF	splash10-0006-9850000000-0468baf319d4bce0feef	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Saxitoxin

METLIN ID

Not Available

PubChem Compound

37165

PDB ID

Not Available

ChEBI ID

34970

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Holstege CP, Bechtel LK, Reilly TH, Wispelwey BP, Dobmeier SG: Unusual but potential agents of terrorists. Emerg Med Clin North Am. 2007 May;25(2):549-66; abstract xi. [PubMed:17482032 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Saxitoxin (HMDB0029368)

MOL for HMDB0029368 (Saxitoxin)

3D MOL for HMDB0029368 (Saxitoxin)

3D SDF for HMDB0029368 (Saxitoxin)

3D-SDF for HMDB0029368 (Saxitoxin)

PDB for HMDB0029368 (Saxitoxin)

3D PDB for HMDB0029368 (Saxitoxin)

SMILES for HMDB0029368 (Saxitoxin)

INCHI for HMDB0029368 (Saxitoxin)

Structure for HMDB0029368 (Saxitoxin)

3D Structure for HMDB0029368 (Saxitoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra