Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:28:08 UTC

Update Date

2021-09-26 23:09:25 UTC

HMDB ID

HMDB0254965

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid

Description

(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112116282D          

 36 39  0  0  0  0            999 V2000
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0254965
     RDKit          3D
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7...
 60 63  0  0  0  0  0  0  0  0999 V2000
   10.1482   -0.6532    0.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525   -0.6114    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049   -0.4736   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -0.4413   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2984   -2.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -0.5426   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5184   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.6266   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.5927   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6820   -0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.8787   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.8093    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.0875    1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.7489    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7604    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.7470    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.8080    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    1.8348    2.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.1953    1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.0659    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.0126    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -1.2027   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732   -1.0598   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    0.0949   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    1.2878   -1.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -0.1409   -3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -1.2340    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -2.1347    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.4084    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.3022    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.3255   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.7144   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.7645    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.7914    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -0.6848    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.7140    1.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -1.5150    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.2155    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    0.5188   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.9934   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.7994   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -1.4462   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.6287   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.4017   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    2.4483    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    3.7818   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    2.5963    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.0641    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.8787    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.1098    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    0.9056    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928   -2.0847    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.3613   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -2.0160   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6115   -0.9398   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    0.6176   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -2.1525    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.1223   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.1650   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8547    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 16 30  2  0
 30 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 35  6  1  0
 32 10  1  0
 32 14  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 33 60  1  0
M  END


  Mrv1652309112116282D          

 36 39  0  0  0  0            999 V2000
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254965

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)

> <INCHI_KEY>
WEEYASWRWODDTJ-UHFFFAOYSA-N

> <FORMULA>
C22H24N8O5S

> <MOLECULAR_WEIGHT>
512.55

> <EXACT_MASS>
512.159037079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.055594223262744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.40154308412074313

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.057118452632378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.232753418455955

> <JCHEM_PKA_STRONGEST_BASIC>
1.7908882627525688

> <JCHEM_POLAR_SURFACE_AREA>
210.53999999999996

> <JCHEM_REFRACTIVITY>
134.80489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254965
     RDKit          3D
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7...
 60 63  0  0  0  0  0  0  0  0999 V2000
   10.1482   -0.6532    0.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525   -0.6114    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049   -0.4736   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -0.4413   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2984   -2.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -0.5426   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5184   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.6266   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.5927   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6820   -0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.8787   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.8093    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.0875    1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.7489    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7604    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.7470    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.8080    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    1.8348    2.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.1953    1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.0659    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.0126    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -1.2027   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732   -1.0598   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    0.0949   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    1.2878   -1.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -0.1409   -3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -1.2340    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -2.1347    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.4084    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.3022    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.3255   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.7144   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.7645    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.7914    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -0.6848    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.7140    1.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -1.5150    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.2155    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    0.5188   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.9934   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.7994   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -1.4462   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.6287   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.4017   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    2.4483    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    3.7818   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    2.5963    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.0641    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.8787    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.1098    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    0.9056    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928   -2.0847    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.3613   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -2.0160   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6115   -0.9398   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    0.6176   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -2.1525    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.1223   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.1650   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8547    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 16 30  2  0
 30 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 35  6  1  0
 32 10  1  0
 32 14  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 33 60  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0     -14.670  -5.390   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -14.670  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -17.338   2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -17.338  -0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -21.339   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -20.005   2.310   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0     -22.673   2.310   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0     -20.005  -2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16                                                            
CONECT   19   14                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    4                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0254965
HETATM    1  N1  UNL     1      10.148  -0.653   0.876  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.853  -0.611   0.300  1.00  0.00           C  
HETATM    3  N2  UNL     1       8.705  -0.474  -1.024  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.461  -0.441  -1.519  1.00  0.00           C  
HETATM    5  N3  UNL     1       7.295  -0.298  -2.904  1.00  0.00           N  
HETATM    6  C3  UNL     1       6.343  -0.543  -0.733  1.00  0.00           C  
HETATM    7  N4  UNL     1       5.089  -0.518  -1.177  1.00  0.00           N  
HETATM    8  C4  UNL     1       4.026  -0.627  -0.337  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.641  -0.593  -0.844  1.00  0.00           C  
HETATM   10  N5  UNL     1       2.042   0.682  -0.580  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.766   1.879  -0.921  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.925   2.809   0.253  1.00  0.00           C  
HETATM   13  S1  UNL     1       1.374   3.088   1.118  1.00  0.00           S  
HETATM   14  C8  UNL     1       0.281   1.749   0.749  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.005   1.760   1.235  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.905   0.747   0.986  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.290   0.808   1.494  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.607   1.835   2.162  1.00  0.00           O  
HETATM   19  N6  UNL     1      -4.229  -0.195   1.266  1.00  0.00           N  
HETATM   20  C12 UNL     1      -5.576  -0.066   1.781  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.583   0.013   0.643  1.00  0.00           C  
HETATM   22  C14 UNL     1      -6.553  -1.203  -0.222  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.573  -1.060  -1.324  1.00  0.00           C  
HETATM   24  C16 UNL     1      -7.335   0.095  -2.206  1.00  0.00           C  
HETATM   25  O2  UNL     1      -7.611   1.288  -1.911  1.00  0.00           O  
HETATM   26  O3  UNL     1      -6.763  -0.141  -3.464  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.857  -1.234   2.644  1.00  0.00           C  
HETATM   28  O4  UNL     1      -4.998  -2.135   2.823  1.00  0.00           O  
HETATM   29  O5  UNL     1      -7.074  -1.408   3.304  1.00  0.00           O  
HETATM   30  C18 UNL     1      -1.456  -0.302   0.216  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.170  -0.326  -0.278  1.00  0.00           C  
HETATM   32  C20 UNL     1       0.732   0.714  -0.017  1.00  0.00           C  
HETATM   33  C21 UNL     1       4.253  -0.765   1.002  1.00  0.00           C  
HETATM   34  N7  UNL     1       5.514  -0.791   1.471  1.00  0.00           N  
HETATM   35  C22 UNL     1       6.541  -0.685   0.642  1.00  0.00           C  
HETATM   36  N8  UNL     1       7.792  -0.714   1.106  1.00  0.00           N  
HETATM   37  H1  UNL     1      10.463  -1.515   1.367  1.00  0.00           H  
HETATM   38  H2  UNL     1      10.723   0.216   0.767  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.768   0.519  -3.265  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.690  -0.993  -3.557  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.594  -0.799  -1.944  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.095  -1.446  -0.345  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.766   1.629  -1.299  1.00  0.00           H  
HETATM   44  H8  UNL     1       2.219   2.402  -1.732  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.727   2.448   0.949  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.295   3.782  -0.120  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.357   2.596   1.847  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.022  -1.064   0.728  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.696   0.879   2.349  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.590   0.110   1.092  1.00  0.00           H  
HETATM   51  H15 UNL     1      -6.404   0.906   0.013  1.00  0.00           H  
HETATM   52  H16 UNL     1      -6.793  -2.085   0.390  1.00  0.00           H  
HETATM   53  H17 UNL     1      -5.571  -1.361  -0.718  1.00  0.00           H  
HETATM   54  H18 UNL     1      -7.629  -2.016  -1.884  1.00  0.00           H  
HETATM   55  H19 UNL     1      -8.612  -0.940  -0.897  1.00  0.00           H  
HETATM   56  H20 UNL     1      -6.686   0.618  -4.126  1.00  0.00           H  
HETATM   57  H21 UNL     1      -7.678  -2.152   2.948  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.134  -1.122  -0.001  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.183  -1.165  -0.894  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.455  -0.855   1.723  1.00  0.00           H  
CONECT    1    2   37   38
CONECT    2    3    3   36
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   39   40
CONECT    6    7   35
CONECT    7    8    8
CONECT    8    9   33
CONECT    9   10   41   42
CONECT   10   11   32
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   47
CONECT   16   17   30   30
CONECT   17   18   18   19
CONECT   19   20   48
CONECT   20   21   27   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   25   26
CONECT   26   56
CONECT   27   28   28   29
CONECT   29   57
CONECT   30   31   58
CONECT   31   32   32   59
CONECT   33   34   34   60
CONECT   34   35
CONECT   35   36   36
END

HMDB0254965
     RDKit          3D
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7...
 60 63  0  0  0  0  0  0  0  0999 V2000
   10.1482   -0.6532    0.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525   -0.6114    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7049   -0.4736   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607   -0.4413   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952   -0.2984   -2.9036 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -0.5426   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -0.5184   -1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.6266   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.5927   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6820   -0.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.8787   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    2.8093    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.0875    1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.7489    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7604    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.7470    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895    0.8080    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072    1.8348    2.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -0.1953    1.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761   -0.0659    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.0126    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -1.2027   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5732   -1.0598   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3350    0.0949   -2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108    1.2878   -1.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7625   -0.1409   -3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -1.2340    2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978   -2.1347    2.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0739   -1.4084    3.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -0.3022    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.3255   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    0.7144   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534   -0.7645    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.7914    1.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -0.6848    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915   -0.7140    1.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -1.5150    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.2155    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7678    0.5188   -3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896   -0.9934   -3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -0.7994   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -1.4462   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.6287   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.4017   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268    2.4483    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    3.7818   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    2.5963    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -1.0641    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.8787    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895    0.1098    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    0.9056    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928   -2.0847    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712   -1.3613   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -2.0160   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6115   -0.9398   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858    0.6176   -4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784   -2.1525    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.1223   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.1650   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8547    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  2  0
 27 29  1  0
 16 30  2  0
 30 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  2  1  0
 35  6  1  0
 32 10  1  0
 32 14  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 33 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioate	Generator

Chemical Formula

C₂₂H₂₄N₈O₅S

Average Molecular Weight

512.55

Monoisotopic Molecular Weight

512.159037079

IUPAC Name

2-({4-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

Traditional Name

2-({4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazin-7-yl}formamido)hexanedioic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1

InChI Identifier

InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)

InChI Key

WEEYASWRWODDTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Benzothiazine
Pteridine
Aryl thioether
Tertiary aliphatic/aromatic amine
Medium-chain fatty acid
Dialkylarylamine
Aminopyrimidine
Heterocyclic fatty acid
Alkylarylthioether
Aralkylamine
Para-thiazine
Dicarboxylic acid or derivatives
Pyrazine
Pyrimidine
Benzenoid
Fatty acyl
Imidolactam
Fatty acid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Tertiary amine
Amino acid
Carboxylic acid
Organoheterocyclic compound
Azacycle
Thioether
Organic nitrogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.05	ALOGPS
logP	0.4	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	210.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.8 m³·mol⁻¹	ChemAxon
Polarizability	52.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.899	30932474
DeepCCS	[M-H]-	213.541	30932474
DeepCCS	[M-2H]-	246.427	30932474
DeepCCS	[M+Na]+	222.53	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid	NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1	5059.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid	NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1	4034.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid	NC1=NC2=NC=C(CN3CCSC4=C3C=CC(=C4)C(=O)NC(CCCC(O)=O)C(O)=O)N=C2C(N)=N1	5411.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4875.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4241.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	7315.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	4845.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	4423.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1	7315.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4872.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4272.4	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #11	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	7277.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	4851.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	4408.2	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	7096.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4911.8	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4276.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	7162.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	5041.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	4578.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	7260.2	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	5036.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	4565.7	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #15	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	7139.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	5019.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4438.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	7309.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	4843.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	4488.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	7359.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	4848.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	4475.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	7136.9	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4921.7	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4244.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	7200.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C	4811.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C	4231.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C	7433.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	5046.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	4428.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #4	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	7325.2	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O	4872.8	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O	4475.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O	7410.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4860.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4307.4	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	7342.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	4879.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	4455.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	7190.9	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4894.5	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4308.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	7225.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	5033.8	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4365.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	7238.2	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4921.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4315.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	6853.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4718.7	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4431.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	6819.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4897.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4482.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	6787.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4884.3	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4469.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #12	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	6662.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4893.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4359.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	6868.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4717.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4426.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	6970.9	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4727.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4412.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCCC(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	6763.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #16	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1)[Si](C)(C)C	4883.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #16	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1)[Si](C)(C)C	4665.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #16	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1)[Si](C)(C)C	6667.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4871.7	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4539.2	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	6858.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4863.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4528.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #18	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	6737.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O[Si](C)(C)C	4723.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O[Si](C)(C)C	4396.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C(=O)O[Si](C)(C)C	7010.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4746.7	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4237.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	6994.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O[Si](C)(C)C	4737.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O[Si](C)(C)C	4378.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O[Si](C)(C)C	6802.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4789.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4236.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	6894.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)N=C12	4939.3	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)N=C12	4521.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #6	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)N=C12	6861.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	4925.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	4508.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	6736.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4889.8	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4381.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	6913.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4710.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4448.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCCC(C(=O)O)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	7027.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4826.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	4427.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)N=C12	6431.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4787.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	4469.4	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #10	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)N=C12	6454.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4782.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4453.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #11	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	6324.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	4764.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	4662.0	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	6312.2	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4815.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	4408.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #2	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C43)C=NC2=N1	6294.9	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4810.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	4298.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #3	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C43)C=NC2=N1	6499.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4627.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	4379.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)[Si](C)(C)C	6710.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4641.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	4354.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)[Si](C)(C)C	6504.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	4811.8	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	4638.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C(=O)O	6292.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4779.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	4482.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #7	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)N=C12	6493.3	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4778.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	4466.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #8	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C43)C=NC2=N1	6363.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	4772.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	4610.2	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1	6229.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	5391.1	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	4775.3	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	7076.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	5419.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	4921.7	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1	7048.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	5364.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	4785.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	7067.1	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	5447.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	4895.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCC(=O)O)NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1	6885.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	5417.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	4774.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	6996.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	5578.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	5051.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)N=C12	6987.7	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	5584.5	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	5033.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O)=CC=C43)C=NC2=N1	6878.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	5507.4	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	4928.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	7062.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	5406.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	4952.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(CCCC(=O)O)C(=O)O	7088.0	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	5435.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	4927.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(CCCC(=O)O)C(=O)O	6921.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	5441.3	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	4761.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	7006.5	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C(C)(C)C	5404.5	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C(C)(C)C	4716.7	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N)C2=N1)[Si](C)(C)C(C)(C)C	7255.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	5529.3	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	4922.8	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C43)C=NC2=N1	7052.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(=O)O	5433.2	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(=O)O	4946.5	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(N)C2=N1)C(=O)O	7110.4	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	5365.9	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	4791.1	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	7106.6	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(=O)O	5463.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(=O)O	4916.9	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCCC(NC(=O)C1=CC=C2C(=C1)SCCN2CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=N1)C(=O)O	6946.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	5413.0	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	4779.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN3CCSC4=CC(C(=O)N(C(CCCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C43)N=C12	7035.8	Standard polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	5515.6	Semi standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	4895.6	Standard non polar	33892256
(2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CN3CCSC4=CC(C(=O)NC(CCCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C43)C=NC2=N1	6997.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19534265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20730824

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid (HMDB0254965)

MOL for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D MOL for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D SDF for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D-SDF for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

PDB for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D PDB for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

SMILES for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

INCHI for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

Structure for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

3D Structure for HMDB0254965 ((2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra