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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:51:31 UTC

Update Date

2021-09-26 23:01:04 UTC

HMDB ID

HMDB0249916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-

Description

2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoic acid,2-[[[(4s)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 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

  Mrv1533004261506332D          

 42 45  0  0  0  0            999 V2000
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0258701
     RDKit          3D
Talotrexin
 69 72  0  0  0  0  0  0  0  0999 V2000
   10.7348   -0.4941    2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   -0.1971    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3148    0.6948    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0261   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    1.9552   -1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5531    0.6720   -1.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.0701   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.4487   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.2065   -3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.0437   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.0537   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.2571   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.4889   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.7602    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.8828    1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.2405    0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.0852    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.5090    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.3247   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.0204   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    0.0446   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9164   -1.7532    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6901   -1.7833    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0369   -1.6607    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6188   -0.4540    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8282    0.6509    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469    0.5798    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639    1.7729    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.8724    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.8462    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.8761    2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.5962    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.8075    3.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.5172   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.7275   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -0.8433   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889   -1.1244    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.5190    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996   -0.7912    1.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -0.1655    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.0538    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900    1.6907   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156    2.8920   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.2472   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.5753   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8946   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.6851   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0575    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0436    0.9737    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.5653    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.2615    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3746   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.4275    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6490   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484   -1.0272   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    0.7946   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2634   -2.7411    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6651   -2.5479    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6822   -0.4030    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955    1.5965    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    2.7085    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.6358    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.1307   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5146   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3393   -1.0448 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 21 22  1  0
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 23 24  2  0
 23 25  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 14 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
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 38 11  1  0
 30 25  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
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 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

  Mrv1533004261506332D          

 42 45  0  0  0  0            999 V2000
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249916

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)NC(CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)

> <INCHI_KEY>
NYQPLPNEESYGNO-UHFFFAOYSA-N

> <FORMULA>
C27H27N9O6

> <MOLECULAR_WEIGHT>
573.57

> <EXACT_MASS>
573.208429625

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.42493692988694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.10651324551705516

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.99770634649794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.234821298390476

> <JCHEM_PKA_STRONGEST_BASIC>
2.2487081325571805

> <JCHEM_POLAR_SURFACE_AREA>
248.42999999999998

> <JCHEM_REFRACTIVITY>
154.2673

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258701
     RDKit          3D
Talotrexin
 69 72  0  0  0  0  0  0  0  0999 V2000
   10.7348   -0.4941    2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   -0.1971    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3148    0.6948    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0261   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    1.9552   -1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    0.4007   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.6720   -1.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.0701   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.4487   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.2065   -3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.0437   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.0537   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.2571   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.4889   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.7602    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.8828    1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.2405    0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.0852    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.5090    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.3247   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.0204   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    0.0446   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5312   -0.7993    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -1.7532    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -0.6139    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901   -1.7833    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0369   -1.6607    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6188   -0.4540    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8282    0.6509    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469    0.5798    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639    1.7729    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.8724    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.8462    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.8761    2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.5962    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.8075    3.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.5172   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.7275   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -0.8433   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889   -1.1244    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.5190    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996   -0.7912    1.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -0.1655    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.0538    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900    1.6907   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156    2.8920   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.2472   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.5753   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8946   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.6851   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0575    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.1878    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.9737    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.5653    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.2615    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3746   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.4275    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6490   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484   -1.0272   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    0.7946   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2634   -2.7411    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6651   -2.5479    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6822   -0.4030    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955    1.5965    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    2.7085    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.6358    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.1307   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5146   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3393   -1.0448 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 14 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  2  1  0
 41  6  1  0
 38 11  1  0
 30 25  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0     -12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.334 -17.710   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.335 -20.020   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.336 -17.710   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       8.002 -20.020   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      10.669 -20.020   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       8.002 -15.400   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36                                                            
CONECT   39   34                                                            
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0249916
HETATM    1  N1  UNL     1     -10.784   3.967   0.091  1.00  0.00           N  
HETATM    2  C1  UNL     1     -10.065   2.755   0.135  1.00  0.00           C  
HETATM    3  N2  UNL     1     -10.523   1.781   0.923  1.00  0.00           N  
HETATM    4  C2  UNL     1      -9.825   0.641   0.954  1.00  0.00           C  
HETATM    5  N3  UNL     1     -10.248  -0.452   1.753  1.00  0.00           N  
HETATM    6  C3  UNL     1      -8.674   0.446   0.216  1.00  0.00           C  
HETATM    7  N4  UNL     1      -8.011  -0.710   0.283  1.00  0.00           N  
HETATM    8  C4  UNL     1      -6.863  -0.945  -0.435  1.00  0.00           C  
HETATM    9  C5  UNL     1      -6.254  -2.267  -0.245  1.00  0.00           C  
HETATM   10  N5  UNL     1      -5.037  -2.292   0.509  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.741  -2.041   0.015  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.502  -1.962  -1.368  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.227  -1.756  -1.827  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.138  -1.619  -1.015  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.178  -1.458  -1.608  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.231  -1.222  -2.857  1.00  0.00           O  
HETATM   17  N6  UNL     1       1.394  -1.547  -0.924  1.00  0.00           N  
HETATM   18  C11 UNL     1       2.700  -1.438  -1.428  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.465  -0.262  -0.834  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.559  -0.344   0.649  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.272   0.782   1.289  1.00  0.00           C  
HETATM   22  N7  UNL     1       5.637   0.929   0.970  1.00  0.00           N  
HETATM   23  C15 UNL     1       6.335   1.290  -0.160  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.864   1.626  -1.268  1.00  0.00           O  
HETATM   25  C16 UNL     1       7.833   1.267  -0.031  1.00  0.00           C  
HETATM   26  C17 UNL     1       8.486   0.314  -0.755  1.00  0.00           C  
HETATM   27  C18 UNL     1       9.874   0.251  -0.531  1.00  0.00           C  
HETATM   28  C19 UNL     1      10.519   1.069   0.333  1.00  0.00           C  
HETATM   29  C20 UNL     1       9.781   2.025   1.042  1.00  0.00           C  
HETATM   30  C21 UNL     1       8.400   2.121   0.848  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.682   3.185   1.576  1.00  0.00           C  
HETATM   32  O3  UNL     1       6.435   3.359   1.379  1.00  0.00           O  
HETATM   33  O4  UNL     1       8.401   3.970   2.457  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.547  -2.652  -1.182  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.005  -3.584  -0.565  1.00  0.00           O  
HETATM   36  O6  UNL     1       4.818  -2.696  -1.621  1.00  0.00           O  
HETATM   37  C24 UNL     1      -1.350  -1.691   0.356  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.636  -1.899   0.826  1.00  0.00           C  
HETATM   39  C26 UNL     1      -6.441   0.070  -1.219  1.00  0.00           C  
HETATM   40  N8  UNL     1      -7.106   1.264  -1.301  1.00  0.00           N  
HETATM   41  C27 UNL     1      -8.220   1.462  -0.590  1.00  0.00           C  
HETATM   42  N9  UNL     1      -8.941   2.612  -0.610  1.00  0.00           N  
HETATM   43  H1  UNL     1     -10.583   4.666  -0.675  1.00  0.00           H  
HETATM   44  H2  UNL     1     -11.510   4.228   0.773  1.00  0.00           H  
HETATM   45  H3  UNL     1     -11.256  -0.611   1.888  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.553  -1.074   2.188  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.001  -2.944   0.243  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.092  -2.778  -1.254  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.112  -2.524   1.545  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.370  -2.075  -2.023  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.088  -1.698  -2.925  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.304  -1.729   0.129  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.732  -1.251  -2.546  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.529  -0.376  -1.233  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.091   0.704  -1.148  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.124  -1.304   0.927  1.00  0.00           H  
HETATM   57  H15 UNL     1       2.524  -0.444   1.108  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.744   1.725   0.840  1.00  0.00           H  
HETATM   59  H17 UNL     1       4.070   0.839   2.399  1.00  0.00           H  
HETATM   60  H18 UNL     1       6.280   0.680   1.853  1.00  0.00           H  
HETATM   61  H19 UNL     1       8.032  -0.373  -1.460  1.00  0.00           H  
HETATM   62  H20 UNL     1      10.428  -0.491  -1.085  1.00  0.00           H  
HETATM   63  H21 UNL     1      11.601   1.029   0.517  1.00  0.00           H  
HETATM   64  H22 UNL     1      10.271   2.685   1.727  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.821   4.523   3.113  1.00  0.00           H  
HETATM   66  H24 UNL     1       5.089  -2.155  -2.455  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.537  -1.588   1.054  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.808  -1.964   1.896  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.560  -0.048  -1.806  1.00  0.00           H  
CONECT    1    2   43   44
CONECT    2    3    3   42
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   45   46
CONECT    6    7   41
CONECT    7    8    8
CONECT    8    9   39
CONECT    9   10   47   48
CONECT   10   11   49
CONECT   11   12   12   38
CONECT   12   13   50
CONECT   13   14   14   51
CONECT   14   15   37
CONECT   15   16   16   17
CONECT   17   18   52
CONECT   18   19   34   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   61
CONECT   27   28   28   62
CONECT   28   29   63
CONECT   29   30   30   64
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   65
CONECT   34   35   35   36
CONECT   36   66
CONECT   37   38   38   67
CONECT   38   68
CONECT   39   40   40   69
CONECT   40   41
CONECT   41   42   42
END

HMDB0258701
     RDKit          3D
Talotrexin
 69 72  0  0  0  0  0  0  0  0999 V2000
   10.7348   -0.4941    2.5445 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   -0.1971    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3148    0.6948    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0261   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    1.9552   -1.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    0.4007   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.6720   -1.7026 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.0701   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655    0.4487   -3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.2065   -3.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.0437   -2.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.0537   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.2571   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    0.4889   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    0.7602    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    1.8828    1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.2405    0.7780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -0.0852    1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.5090    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.3247   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    0.0204   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    0.0446   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5312   -0.7993    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -1.7532    0.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9084   -0.6139    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901   -1.7833    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0369   -1.6607    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6188   -0.4540    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8282    0.6509    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469    0.5798    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6639    1.7729    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2807    2.8724    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.8462    1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -0.8761    2.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.5962    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.8075    3.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.5172   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.7275   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -0.8433   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889   -1.1244    0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8774   -0.5190    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996   -0.7912    1.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234   -0.1655    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3877   -1.0538    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900    1.6907   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156    2.8920   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.2472   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    1.5753   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8946   -3.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.6851   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0575    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.1878    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    0.9737    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -1.5653    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.2615    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3746   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.4275    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    0.6490   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484   -1.0272   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    0.7946   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2634   -2.7411    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6651   -2.5479    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6822   -0.4030    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2955    1.5965    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182    2.7085    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.6358    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.1307   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.5146   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238   -1.3393   -1.0448 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 18 34  1  0
 34 35  2  0
 34 36  1  0
 14 37  1  0
 37 38  2  0
  8 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  2  1  0
 41  6  1  0
 38 11  1  0
 30 25  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({4-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutyl}-C-hydroxycarbonimidoyl)benzoate	Generator
Talotrexin	MeSH
N(alpha)-(4-Amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L-ornithine	MeSH

Chemical Formula

C₂₇H₂₇N₉O₆

Average Molecular Weight

573.57

Monoisotopic Molecular Weight

573.208429625

IUPAC Name

2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

Traditional Name

2-({4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl}carbamoyl)benzoic acid

CAS Registry Number

Not Available

SMILES

NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)NC(CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)N=C2C(N)=N1

InChI Identifier

InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)

InChI Key

NYQPLPNEESYGNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Pteridine
Aminobenzamide
Aminobenzoic acid or derivatives
Benzoic acid
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aralkylamine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Imidolactam
Pyrazine
Dicarboxylic acid or derivatives
Pyrimidine
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Amino acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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)

Source

Exogenous

Exogenous (HMDB: HMDB0258701)

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	0.35	ALOGPS
logP	0.11	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.27 m³·mol⁻¹	ChemAxon
Polarizability	57.42 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]+	224.445	30932474
DeepCCS	[M-H]-	222.049	30932474
DeepCCS	[M-2H]-	254.959	30932474
DeepCCS	[M+Na]+	230.358	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	5922.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	5023.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	9096.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	5885.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	4988.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	9105.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	6059.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5280.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	9092.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	6091.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	5273.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	8973.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #5	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5946.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #5	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5163.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #5	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	9152.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #6	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5838.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #6	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5066.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #6	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	9175.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #7	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5942.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #7	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5099.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TMS,isomer #7	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	9266.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	5623.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4757.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	8506.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5579.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4849.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	8586.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	5643.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4909.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	8527.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	6022.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5303.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #12	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	8461.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #13	C[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	5780.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #13	C[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	5250.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #13	C[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	8629.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5850.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5119.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	8478.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5747.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5042.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #15	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	8527.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5847.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5048.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #16	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	8622.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #17	C[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C	5821.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #17	C[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C	5215.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #17	C[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C	8437.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5886.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5111.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #18	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	8346.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5783.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5025.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #19	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	8404.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5812.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4985.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	8448.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	5880.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	5031.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	8501.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #21	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5603.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #21	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4948.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #21	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	8575.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #22	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5700.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #22	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	4975.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #22	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	8675.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #23	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	5611.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #23	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	4848.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #23	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	8694.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	5853.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	4967.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	8333.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	5646.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	4778.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	8648.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5583.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4794.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	8556.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	5668.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4891.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	8529.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5772.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4983.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	8456.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	5827.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	4970.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	8334.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	5633.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	4813.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	8643.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5573.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4719.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7917.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5606.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4696.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #10	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	8040.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	5619.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	4904.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O	7857.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5649.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4791.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #12	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	7807.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5592.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4729.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #13	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	7859.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)N=C12	5642.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)N=C12	4673.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #14	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)N=C12	7936.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	5385.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	4525.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	8174.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	5448.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	4633.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	8147.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5388.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4657.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	8063.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5810.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4986.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #18	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7862.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	5561.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	5021.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	8040.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	5629.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	4699.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	7817.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5586.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4832.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #20	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7926.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5539.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4817.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	7995.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5583.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4750.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	8045.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	5599.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4959.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	7857.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5633.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4820.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #24	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7809.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	5580.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4794.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #25	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	7888.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #26	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	5627.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #26	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	4729.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #26	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	7937.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5400.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4604.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	8200.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	5437.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4673.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #28	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1	8148.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5395.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4704.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	8090.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5428.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4507.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	8150.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	5824.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	5266.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #30	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	7936.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5817.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5239.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	7850.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #32	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5858.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #32	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5073.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #32	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7883.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5787.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5023.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7950.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5876.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5001.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	8041.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5642.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5103.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #35	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	8049.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #36	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5525.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #36	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5055.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #36	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	8095.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #37	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5617.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #37	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5038.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #37	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	8175.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #38	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5558.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #38	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4864.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #38	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7964.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5645.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4867.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	8055.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5399.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4578.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C	8102.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5563.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4779.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	8092.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #41	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5658.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #41	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5053.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #41	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	7819.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #42	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5546.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #42	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	4986.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #42	C[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	7907.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #43	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5635.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #43	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	4963.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #43	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	7988.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #44	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5580.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #44	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4849.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #44	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7845.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5661.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4854.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	7933.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5590.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4759.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	7982.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #47	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	5429.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #47	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	4696.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #47	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	8170.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	5426.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4631.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	8046.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5847.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4966.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #6	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	7884.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	5585.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	4974.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O	8038.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5611.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4804.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7921.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5557.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4751.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,3TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7963.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5685.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4719.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #1	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7403.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	5258.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	4336.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C)[Si](C)(C)C	7816.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5292.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4377.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	7767.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5263.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4450.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	7721.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	5694.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	4969.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #13	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)N=C12	7450.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5673.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4919.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #14	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	7367.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5686.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4753.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #15	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7420.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5640.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4743.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #16	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7481.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5698.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4662.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #17	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	7548.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	5435.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	4704.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	7679.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5369.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4781.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	7619.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	5405.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4763.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C	7583.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	5457.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4802.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	7577.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5375.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4601.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #21	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7529.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5438.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4544.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #22	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7597.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #23	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5386.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #23	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4493.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #23	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7635.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	5435.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	4621.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O)[Si](C)(C)C	7519.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	5374.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4697.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	7459.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	5465.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	4743.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O	7373.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5408.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4584.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #27	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7432.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5465.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	4529.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #28	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)N=C12	7499.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #29	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5414.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #29	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	4470.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #29	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)N=C12	7549.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5414.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4571.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7502.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	5243.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	4404.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C)[Si](C)(C)C	7768.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	5673.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	5017.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #31	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)N=C12	7413.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5659.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4972.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #32	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7327.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5664.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4784.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #33	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7385.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5631.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4820.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #34	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	7469.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #35	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5676.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #35	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4723.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #35	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7517.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #36	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	5431.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #36	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	4780.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #36	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1	7683.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #37	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	5373.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #37	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	4855.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #37	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C	7643.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #38	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	5441.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #38	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	4851.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #38	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1	7580.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5363.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4652.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #39	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7551.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5393.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4561.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #4	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	7566.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5426.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4596.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #40	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7600.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #41	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	5381.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #41	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	4570.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #41	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)C=NC2=N1	7659.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #42	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	5442.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #42	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	4698.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #42	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1	7517.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	5382.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	4777.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #43	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C	7478.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #44	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	5457.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #44	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	4793.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #44	C[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1	7370.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5404.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4639.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #45	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7451.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5459.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4581.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #46	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7499.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #47	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	5416.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #47	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4545.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #47	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	7570.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #48	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	5260.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #48	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4468.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #48	C[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C)N(C(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	7791.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #49	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	5629.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #49	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	5217.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #49	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C	7362.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	5426.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	4471.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #5	C[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)C=NC2=N1	7601.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #50	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5697.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #50	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	5059.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #50	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)N=C12	7426.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #51	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5604.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #51	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	5050.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #51	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)N=C12	7490.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #52	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	5687.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #52	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	5000.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #52	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)N=C12	7564.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #53	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5695.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #53	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5021.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #53	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7306.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #54	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5594.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #54	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5001.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #54	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7406.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #55	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	5677.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #55	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	4946.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #55	C[Si](C)(C)NC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)C=NC2=N1	7480.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #56	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5590.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #56	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4822.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #56	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7452.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #57	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	5685.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #57	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	4792.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #57	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)C=C3)[Si](C)(C)C)C=NC2=N1	7536.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #58	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	5623.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #58	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	4750.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #58	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)C=NC2=N1	7594.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #59	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5403.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #59	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4875.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #59	C[Si](C)(C)N(CC1=CN=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	7610.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	5423.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	4684.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)C(=O)O[Si](C)(C)C	7424.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #60	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5488.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #60	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	4848.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #60	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	7684.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #61	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	5386.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #61	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	4799.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #61	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	7721.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #62	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	5398.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #62	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	4625.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #62	C[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)C=NC2=N1	7627.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #63	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	5397.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #63	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	4820.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #63	C[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C)C=C1	7399.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #64	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5481.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #64	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	4791.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #64	C[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)[Si](C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	7472.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #65	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	5388.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #65	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	4718.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #65	C[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N2)C=C1)[Si](C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	7553.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #66	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5413.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #66	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4608.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #66	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)N(C(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7525.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	5474.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	4560.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #7	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)[Si](C)(C)C)N=C12	7408.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	5450.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	4540.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #8	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=C3)N=C12	7482.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	5473.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	4450.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,4TMS,isomer #9	C[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C3)N=C12	7517.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	6166.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	5152.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O	8890.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	6148.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	5184.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	8882.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	6200.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5427.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	8841.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	6239.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	5414.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12	8752.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	6116.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	5273.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)NC(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)C=C1	8943.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	6079.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	5216.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)C(=O)O	8938.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	6170.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5222.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	9042.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	6098.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	5018.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	8272.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6042.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5124.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	8328.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	6073.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	5152.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCNC(=O)C1=CC=CC=C1C(=O)O)NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1	8288.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	6326.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	5560.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1	8166.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	6154.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	5496.7	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N(C1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)C=NC2=N1)[Si](C)(C)C(C)(C)C	8263.3	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	6164.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	5349.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)C=NC2=N1	8195.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6089.4	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5327.1	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	8217.8	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	6176.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	5293.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	8304.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	6209.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	5438.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)N=C12)[Si](C)(C)C(C)(C)C	8117.7	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	6208.7	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5321.4	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CN(C3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)C=C3)[Si](C)(C)C(C)(C)C)N=C12	8108.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	6123.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	5290.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)N(C(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C3)N=C12	8141.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	6168.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	5224.6	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)C=NC2=N1	8176.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	6215.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	5259.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCN(C(=O)C4=CC=CC=C4C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	8227.2	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	6010.8	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	5138.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)N(CC1=CN=C2N=C(N)N=C(N)C2=N1)C1=CC=C(C(=O)N(C(CCCNC(=O)C2=CC=CC=C2C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	8325.9	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	6107.0	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	5136.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(CCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)C(=O)C1=CC=CC=C1C(=O)O	8416.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	6028.6	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	5063.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1C(=O)O	8422.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	6214.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	5189.8	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C=C3)N=C12	8103.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	6103.2	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4945.0	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)N(CCCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	8393.1	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	6034.3	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	5002.5	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(C(=O)O)N(C(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1)[Si](C)(C)C(C)(C)C	8310.4	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	6091.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	5062.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC=C1C(=O)NCCCC(NC(=O)C1=CC=C(N(CC2=CN=C3N=C(N)N=C(N)C3=N2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	8297.0	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	6143.1	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	5328.3	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)C=NC2=N1	8166.5	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	6193.9	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	5294.2	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCCNC(=O)C4=CC=CC=C4C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C=C3)N=C12	8092.6	Standard polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	6100.5	Semi standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	5071.9	Standard non polar	33892256
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN(C(=O)C1=CC=CC=C1C(=O)O)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)N=C(N)C3=N2)C=C1	8384.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 10V, Positive-QTOF	splash10-0595-0720090000-52e891b405ce847f6a45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 20V, Positive-QTOF	splash10-002b-0980070000-2abda2ace32518eb5105	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 40V, Positive-QTOF	splash10-056r-0920010000-8488615fd707e44cff4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 10V, Negative-QTOF	splash10-0fir-0001490000-e6e55d971c7f19cfb326	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 20V, Negative-QTOF	splash10-001i-1111960000-823691637c34ec80da18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- 40V, Negative-QTOF	splash10-0006-9764110000-6d2e9f09bb7206c19c8e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

320181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

360682

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 Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]- (HMDB0249916)

MOL for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D MOL for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D SDF for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D-SDF for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

PDB for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D PDB for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

SMILES for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

INCHI for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

Structure for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

3D Structure for HMDB0249916 (Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra