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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:13:32 UTC

Update Date

2021-09-26 23:01:35 UTC

HMDB ID

HMDB0250242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cilengitide

Description

Cilengitide belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Cilengitide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cilengitide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cilengitide 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


  Mrv1652309112109132D          

 42 43  0  0  0  0            999 V2000
    5.2462   -4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -2.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -1.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -1.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -2.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9032   -3.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4348   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264   -2.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7770   -4.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0250242
     RDKit          3D
Cilengitide
 82 83  0  0  0  0  0  0  0  0999 V2000
    1.6839    3.0050   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.2276   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2289   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.1013   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.3183   -2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.8511   -3.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.8912   -1.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.2056   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4022    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.6727    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.1922    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1712    1.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    0.4249    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.0270    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    1.5371    2.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.6438   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.9470   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2748   -3.6355    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -3.7189   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -4.4508   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.0726    0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -2.7089    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.5305    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0101   -1.6239    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.7636    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5064    1.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.5968    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6782    2.2835    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    3.5586    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    4.6640    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    4.5955   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    3.3485   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.2299   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.2422   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -0.1362   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.2310   -1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -0.9771   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    3.0669   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    4.0281   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    2.6045   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5467    3.7675   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1172   -1.6619   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0388    0.6819    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.7031   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7032    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.3472    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.1070    3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    1.2632    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    0.6087   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.0523    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    1.5023    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    2.4109    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -4.6290   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -2.7888    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -4.5753    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.8334   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -3.6855    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9264   -4.8030   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.4255    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8649    0.3369    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.5071    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1495    5.4547   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    3.2203   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.2761   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2756   -1.7902   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.7518   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41  4  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END


  Mrv1652309112109132D          

 42 43  0  0  0  0            999 V2000
    5.2462   -4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -2.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -2.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -1.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -1.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4742   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -4.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -3.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -5.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9264   -2.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -4.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210   -3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 26 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250242

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)

> <INCHI_KEY>
AMLYAMJWYAIXIA-UHFFFAOYSA-N

> <FORMULA>
C27H40N8O7

> <MOLECULAR_WEIGHT>
588.666

> <EXACT_MASS>
588.30199566

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.94376344831613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-benzyl-11-{3-[(diaminomethylidene)amino]propyl}-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-3.735094438526593

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.418915978620834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675578125462635

> <JCHEM_PKA_STRONGEST_BASIC>
10.84380395544016

> <JCHEM_POLAR_SURFACE_AREA>
238.41000000000003

> <JCHEM_REFRACTIVITY>
149.67279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-benzyl-11-{3-[(diaminomethylidene)amino]propyl}-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250242
     RDKit          3D
Cilengitide
 82 83  0  0  0  0  0  0  0  0999 V2000
    1.6839    3.0050   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.2276   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2289   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.1013   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.3183   -2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.8511   -3.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.8912   -1.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.2056   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4022    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.6727    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.1922    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1712    1.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    0.4249    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.0270    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    1.5371    2.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.6438   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.9470   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -3.6970   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -3.6355    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -3.7189   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -4.4508   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.0726    0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -2.7089    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.5305    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -3.8178    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -4.7131    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -4.0380   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -1.6239    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.7636    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5064    1.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.5968    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.1566    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.2835    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    3.5586    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    4.6640    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    4.5955   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    3.3485   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.2299   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.2422   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -0.1362   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.2310   -1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -0.9771   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    3.0669   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    4.0281   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    2.6045   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.0535   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    3.7675   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.6618   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    3.9225   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.5714   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.6619   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.9614    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.6819    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.7031   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7032    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.3472    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.1070    3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    1.2632    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    0.6087   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.0523    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    1.5023    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    2.4109    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -4.6290   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -2.7888    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -4.5753    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.8334   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -3.6855    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -2.2131    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.8069    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -4.8030   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.4255    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.4512    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    0.3369    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.5071    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    3.6626    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    5.6638    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    5.4547   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    3.2203   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.2761   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.3194   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.7902   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.7518   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41  4  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.793  -8.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.937  -7.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.402  -8.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.617  -6.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.762  -5.079   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.226  -5.555   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      11.441  -3.573   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.347  -2.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.720  -0.920   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.625   0.326   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      10.189  -0.759   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.284   0.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.752   0.326   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.847   1.571   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.126  -1.081   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.661  -1.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.341  -3.064   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.876  -3.539   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.485  -4.094   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.485  -5.634   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.819  -6.404   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.819  -7.944   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       9.153  -5.634   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.992  -4.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.152  -6.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.152  -7.944   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.485  -8.714   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.485 -10.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.152 -11.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.818 -10.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.818  -8.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.517  -0.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.052  -1.003   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.907   0.028   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.732  -2.509   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.878  -2.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.505  -3.895   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.036  -4.056   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      16.663  -5.463   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      15.757  -6.709   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      16.384  -8.116   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      14.226  -6.548   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    4   24                                                  
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   16   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    8   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0250242
HETATM    1  C1  UNL     1       1.684   3.005  -2.043  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.636   2.228  -1.200  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.527   3.229  -1.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.225   1.101  -2.043  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.456   0.318  -2.377  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.189   0.851  -3.300  1.00  0.00           O  
HETATM    7  N1  UNL     1       1.879  -0.891  -1.810  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.036  -1.206  -0.410  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.211  -0.402   0.162  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.442  -0.673   1.607  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.638   0.192   2.029  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.785  -0.171   1.244  1.00  0.00           N  
HETATM   13  C10 UNL     1       6.917   0.425   1.285  1.00  0.00           C  
HETATM   14  N3  UNL     1       7.990  -0.027   0.456  1.00  0.00           N  
HETATM   15  N4  UNL     1       7.178   1.537   2.128  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.383  -2.644  -0.285  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.600  -2.947  -0.342  1.00  0.00           O  
HETATM   18  N5  UNL     1       1.458  -3.697  -0.107  1.00  0.00           N  
HETATM   19  C12 UNL     1       0.275  -3.635   0.732  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.919  -3.719  -0.147  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.805  -4.451  -1.185  1.00  0.00           O  
HETATM   22  N6  UNL     1      -2.145  -3.073   0.059  1.00  0.00           N  
HETATM   23  C14 UNL     1      -2.696  -2.709   1.326  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.213  -2.530   1.252  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.851  -3.818   0.823  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.014  -4.713   1.683  1.00  0.00           O  
HETATM   27  O5  UNL     1      -5.256  -4.038  -0.477  1.00  0.00           O  
HETATM   28  C17 UNL     1      -2.010  -1.624   2.045  1.00  0.00           C  
HETATM   29  O6  UNL     1      -2.057  -1.764   3.343  1.00  0.00           O  
HETATM   30  N7  UNL     1      -1.336  -0.506   1.591  1.00  0.00           N  
HETATM   31  C18 UNL     1      -1.788   0.597   0.740  1.00  0.00           C  
HETATM   32  C19 UNL     1      -3.089   1.157   1.252  1.00  0.00           C  
HETATM   33  C20 UNL     1      -3.678   2.284   0.530  1.00  0.00           C  
HETATM   34  C21 UNL     1      -3.191   3.559   0.861  1.00  0.00           C  
HETATM   35  C22 UNL     1      -3.716   4.664   0.251  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.732   4.595  -0.704  1.00  0.00           C  
HETATM   37  C24 UNL     1      -5.214   3.348  -1.032  1.00  0.00           C  
HETATM   38  C25 UNL     1      -4.676   2.230  -0.407  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.812   0.242  -0.678  1.00  0.00           C  
HETATM   40  O7  UNL     1      -2.987  -0.136  -1.090  1.00  0.00           O  
HETATM   41  N8  UNL     1      -0.823   0.231  -1.662  1.00  0.00           N  
HETATM   42  C27 UNL     1      -0.878  -0.977  -2.549  1.00  0.00           C  
HETATM   43  H1  UNL     1       1.377   3.067  -3.084  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.692   4.028  -1.609  1.00  0.00           H  
HETATM   45  H3  UNL     1       2.700   2.605  -1.858  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.108   2.053  -0.253  1.00  0.00           H  
HETATM   47  H5  UNL     1      -0.547   3.768  -0.214  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.473   2.662  -1.268  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.509   3.922  -2.031  1.00  0.00           H  
HETATM   50  H8  UNL     1      -0.100   1.571  -3.040  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.117  -1.662  -2.512  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.127  -0.961   0.161  1.00  0.00           H  
HETATM   53  H11 UNL     1       3.039   0.682   0.019  1.00  0.00           H  
HETATM   54  H12 UNL     1       4.139  -0.703  -0.408  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.709  -1.703   1.847  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.560  -0.347   2.180  1.00  0.00           H  
HETATM   57  H15 UNL     1       4.853  -0.107   3.086  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.402   1.263   1.999  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.670   0.609  -0.006  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.107  -1.052   0.296  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.899   1.502   2.898  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.634   2.411   1.972  1.00  0.00           H  
HETATM   63  H21 UNL     1       1.592  -4.629  -0.606  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.276  -2.789   1.414  1.00  0.00           H  
HETATM   65  H23 UNL     1       0.295  -4.575   1.350  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.720  -2.833  -0.805  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.622  -3.685   1.940  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.545  -2.213   2.253  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.476  -1.807   0.460  1.00  0.00           H  
HETATM   70  H28 UNL     1      -4.926  -4.803  -1.048  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.311  -0.426   1.927  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.064   1.451   0.950  1.00  0.00           H  
HETATM   73  H31 UNL     1      -3.865   0.337   1.220  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.976   1.507   2.320  1.00  0.00           H  
HETATM   75  H33 UNL     1      -2.402   3.663   1.597  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.347   5.664   0.498  1.00  0.00           H  
HETATM   77  H35 UNL     1      -5.149   5.455  -1.188  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.997   3.220  -1.761  1.00  0.00           H  
HETATM   79  H37 UNL     1      -5.109   1.276  -0.682  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.924  -1.319  -2.663  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.276  -1.790  -2.164  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.528  -0.752  -3.569  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5   41   50
CONECT    5    6    6    7
CONECT    7    8   51
CONECT    8    9   16   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   13
CONECT   13   14   15
CONECT   14   59   60
CONECT   15   61   62
CONECT   16   17   17   18
CONECT   18   19   63
CONECT   19   20   64   65
CONECT   20   21   21   22
CONECT   22   23   66
CONECT   23   24   28   67
CONECT   24   25   68   69
CONECT   25   26   26   27
CONECT   27   70
CONECT   28   29   29   30
CONECT   30   31   71
CONECT   31   32   39   72
CONECT   32   33   73   74
CONECT   33   34   34   38
CONECT   34   35   75
CONECT   35   36   36   76
CONECT   36   37   77
CONECT   37   38   38   78
CONECT   38   79
CONECT   39   40   40   41
CONECT   41   42
CONECT   42   80   81   82
END

HMDB0250242
     RDKit          3D
Cilengitide
 82 83  0  0  0  0  0  0  0  0999 V2000
    1.6839    3.0050   -2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.2276   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2289   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    1.1013   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.3183   -2.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.8511   -3.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.8912   -1.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.2056   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.4022    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.6727    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    0.1922    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -0.1712    1.2444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9172    0.4249    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -0.0270    0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    1.5371    2.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.6438   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -2.9470   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -3.6970   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -3.6355    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -3.7189   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -4.4508   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -3.0726    0.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -2.7089    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -2.5305    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -3.8178    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143   -4.7131    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -4.0380   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -1.6239    2.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -1.7636    3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5064    1.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.5968    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    1.1566    1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.2835    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    3.5586    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    4.6640    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    4.5955   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    3.3485   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758    2.2299   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.2422   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871   -0.1362   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    0.2310   -1.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -0.9771   -2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    3.0669   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    4.0281   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    2.6045   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    2.0535   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    3.7675   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.6618   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    3.9225   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    1.5714   -3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -1.6619   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -0.9614    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388    0.6819    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.7031   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -1.7032    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.3472    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530   -0.1070    3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    1.2632    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6705    0.6087   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065   -1.0523    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    1.5023    2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343    2.4109    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -4.6290   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756   -2.7888    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -4.5753    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.8334   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -3.6855    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -2.2131    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.8069    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -4.8030   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.4255    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.4512    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    0.3369    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.5071    2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    3.6626    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    5.6638    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1495    5.4547   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974    3.2203   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.2761   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.3194   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.7902   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.7518   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41  4  1  0
 38 33  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 27 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 38 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀N₈O₇

Average Molecular Weight

588.666

Monoisotopic Molecular Weight

588.30199566

IUPAC Name

2-(5-benzyl-11-{3-[(diaminomethylidene)amino]propyl}-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

Traditional Name

(5-benzyl-11-{3-[(diaminomethylidene)amino]propyl}-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O

InChI Identifier

InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)

InChI Key

AMLYAMJWYAIXIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250242)

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	-0.66	ALOGPS
logP	-3.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	59.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.747	30932474
DeepCCS	[M-H]-	222.351	30932474
DeepCCS	[M-2H]-	255.236	30932474
DeepCCS	[M+Na]+	230.659	30932474
AllCCS	[M+H]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.6	32859911
AllCCS	[M+NH4]+	237.8	32859911
AllCCS	[M+Na]+	238.1	32859911
AllCCS	[M-H]-	229.9	32859911
AllCCS	[M+Na-2H]-	232.3	32859911
AllCCS	[M+HCOO]-	235.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cilengitide	CC(C)C1N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	5489.1	Standard polar	33892256
Cilengitide	CC(C)C1N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	4240.2	Standard non polar	33892256
Cilengitide	CC(C)C1N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O	5339.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cilengitide,2TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4994.8	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4586.4	Standard non polar	33892256
Cilengitide,2TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9782.9	Standard polar	33892256
Cilengitide,2TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5024.2	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4621.8	Standard non polar	33892256
Cilengitide,2TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9252.5	Standard polar	33892256
Cilengitide,2TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4988.5	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4558.0	Standard non polar	33892256
Cilengitide,2TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9309.1	Standard polar	33892256
Cilengitide,2TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4785.7	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4476.4	Standard non polar	33892256
Cilengitide,2TMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8990.8	Standard polar	33892256
Cilengitide,2TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4833.7	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4576.2	Standard non polar	33892256
Cilengitide,2TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8927.4	Standard polar	33892256
Cilengitide,2TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4829.4	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4536.7	Standard non polar	33892256
Cilengitide,2TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9018.6	Standard polar	33892256
Cilengitide,2TMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4819.3	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4554.1	Standard non polar	33892256
Cilengitide,2TMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8992.6	Standard polar	33892256
Cilengitide,2TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4833.6	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4639.5	Standard non polar	33892256
Cilengitide,2TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8992.1	Standard polar	33892256
Cilengitide,2TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4803.0	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4541.2	Standard non polar	33892256
Cilengitide,2TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8993.4	Standard polar	33892256
Cilengitide,2TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4775.2	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4485.0	Standard non polar	33892256
Cilengitide,2TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9457.6	Standard polar	33892256
Cilengitide,2TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4815.7	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4588.9	Standard non polar	33892256
Cilengitide,2TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9356.1	Standard polar	33892256
Cilengitide,2TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4819.7	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4581.0	Standard non polar	33892256
Cilengitide,2TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9398.5	Standard polar	33892256
Cilengitide,2TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4804.2	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4510.8	Standard non polar	33892256
Cilengitide,2TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9421.5	Standard polar	33892256
Cilengitide,2TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5220.6	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4569.7	Standard non polar	33892256
Cilengitide,2TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9739.9	Standard polar	33892256
Cilengitide,2TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4941.0	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4528.0	Standard non polar	33892256
Cilengitide,2TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9346.5	Standard polar	33892256
Cilengitide,2TMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5120.7	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4694.7	Standard non polar	33892256
Cilengitide,2TMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9718.5	Standard polar	33892256
Cilengitide,2TMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5021.4	Semi standard non polar	33892256
Cilengitide,2TMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4625.9	Standard non polar	33892256
Cilengitide,2TMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9205.0	Standard polar	33892256
Cilengitide,3TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5024.2	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4581.0	Standard non polar	33892256
Cilengitide,3TMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9465.0	Standard polar	33892256
Cilengitide,3TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4691.9	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4675.4	Standard non polar	33892256
Cilengitide,3TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8776.2	Standard polar	33892256
Cilengitide,3TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4705.4	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4613.1	Standard non polar	33892256
Cilengitide,3TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8701.7	Standard polar	33892256
Cilengitide,3TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4711.6	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4568.8	Standard non polar	33892256
Cilengitide,3TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8801.1	Standard polar	33892256
Cilengitide,3TMS,isomer #13	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4987.4	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #13	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4549.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #13	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8982.7	Standard polar	33892256
Cilengitide,3TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5091.7	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4714.2	Standard non polar	33892256
Cilengitide,3TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9344.5	Standard polar	33892256
Cilengitide,3TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5067.6	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4648.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8799.2	Standard polar	33892256
Cilengitide,3TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5076.6	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4639.2	Standard non polar	33892256
Cilengitide,3TMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8849.7	Standard polar	33892256
Cilengitide,3TMS,isomer #17	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5040.9	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #17	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4576.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #17	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8929.0	Standard polar	33892256
Cilengitide,3TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4845.3	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4672.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9087.7	Standard polar	33892256
Cilengitide,3TMS,isomer #19	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4818.9	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #19	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4628.2	Standard non polar	33892256
Cilengitide,3TMS,isomer #19	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8598.5	Standard polar	33892256
Cilengitide,3TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4799.3	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4552.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9124.3	Standard polar	33892256
Cilengitide,3TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4837.2	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4638.7	Standard non polar	33892256
Cilengitide,3TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8580.3	Standard polar	33892256
Cilengitide,3TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4797.3	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4563.1	Standard non polar	33892256
Cilengitide,3TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8611.7	Standard polar	33892256
Cilengitide,3TMS,isomer #22	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4913.1	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #22	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4769.9	Standard non polar	33892256
Cilengitide,3TMS,isomer #22	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8958.0	Standard polar	33892256
Cilengitide,3TMS,isomer #23	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4934.8	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #23	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4761.1	Standard non polar	33892256
Cilengitide,3TMS,isomer #23	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9006.3	Standard polar	33892256
Cilengitide,3TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4900.0	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4691.0	Standard non polar	33892256
Cilengitide,3TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9048.2	Standard polar	33892256
Cilengitide,3TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4855.3	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4721.8	Standard non polar	33892256
Cilengitide,3TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8575.7	Standard polar	33892256
Cilengitide,3TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4848.2	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4659.8	Standard non polar	33892256
Cilengitide,3TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8497.0	Standard polar	33892256
Cilengitide,3TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4864.7	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4617.9	Standard non polar	33892256
Cilengitide,3TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8635.5	Standard polar	33892256
Cilengitide,3TMS,isomer #28	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4671.2	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #28	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4595.6	Standard non polar	33892256
Cilengitide,3TMS,isomer #28	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8312.6	Standard polar	33892256
Cilengitide,3TMS,isomer #29	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4698.0	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #29	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4566.9	Standard non polar	33892256
Cilengitide,3TMS,isomer #29	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8368.2	Standard polar	33892256
Cilengitide,3TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4918.5	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4707.0	Standard non polar	33892256
Cilengitide,3TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9510.0	Standard polar	33892256
Cilengitide,3TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4690.1	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4646.5	Standard non polar	33892256
Cilengitide,3TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8346.1	Standard polar	33892256
Cilengitide,3TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4685.5	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4649.6	Standard non polar	33892256
Cilengitide,3TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8365.5	Standard polar	33892256
Cilengitide,3TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4854.5	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4654.3	Standard non polar	33892256
Cilengitide,3TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8986.6	Standard polar	33892256
Cilengitide,3TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4870.7	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4642.6	Standard non polar	33892256
Cilengitide,3TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9034.2	Standard polar	33892256
Cilengitide,3TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4852.5	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4575.3	Standard non polar	33892256
Cilengitide,3TMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9077.1	Standard polar	33892256
Cilengitide,3TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4685.2	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4582.3	Standard non polar	33892256
Cilengitide,3TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8777.9	Standard polar	33892256
Cilengitide,3TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4696.4	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4589.4	Standard non polar	33892256
Cilengitide,3TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8772.8	Standard polar	33892256
Cilengitide,3TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4668.8	Semi standard non polar	33892256
Cilengitide,3TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4514.9	Standard non polar	33892256
Cilengitide,3TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8772.8	Standard polar	33892256
Cilengitide,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4857.6	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4540.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #1	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8699.0	Standard polar	33892256
Cilengitide,4TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4788.1	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4790.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8733.2	Standard polar	33892256
Cilengitide,4TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4805.8	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4774.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8779.5	Standard polar	33892256
Cilengitide,4TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4786.3	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4703.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #12	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8815.8	Standard polar	33892256
Cilengitide,4TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4726.9	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4739.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8349.6	Standard polar	33892256
Cilengitide,4TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4723.9	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4673.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8263.3	Standard polar	33892256
Cilengitide,4TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4764.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4628.8	Standard non polar	33892256
Cilengitide,4TMS,isomer #15	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8402.8	Standard polar	33892256
Cilengitide,4TMS,isomer #16	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4614.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #16	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4675.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #16	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8157.4	Standard polar	33892256
Cilengitide,4TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4604.3	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4619.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8099.8	Standard polar	33892256
Cilengitide,4TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4626.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4588.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #18	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8156.3	Standard polar	33892256
Cilengitide,4TMS,isomer #19	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4607.7	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #19	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4675.0	Standard non polar	33892256
Cilengitide,4TMS,isomer #19	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8135.8	Standard polar	33892256
Cilengitide,4TMS,isomer #2	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4945.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #2	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4703.0	Standard non polar	33892256
Cilengitide,4TMS,isomer #2	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9047.6	Standard polar	33892256
Cilengitide,4TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4878.8	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4685.2	Standard non polar	33892256
Cilengitide,4TMS,isomer #20	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8576.9	Standard polar	33892256
Cilengitide,4TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4900.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4630.0	Standard non polar	33892256
Cilengitide,4TMS,isomer #21	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8103.9	Standard polar	33892256
Cilengitide,4TMS,isomer #22	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4918.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #22	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4627.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #22	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8038.5	Standard polar	33892256
Cilengitide,4TMS,isomer #23	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4872.1	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #23	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4561.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #23	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8127.5	Standard polar	33892256
Cilengitide,4TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5004.6	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4849.1	Standard non polar	33892256
Cilengitide,4TMS,isomer #24	CC(C)C1C(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8920.6	Standard polar	33892256
Cilengitide,4TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4946.9	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4796.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #25	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8395.4	Standard polar	33892256
Cilengitide,4TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4967.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4779.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #26	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8441.8	Standard polar	33892256
Cilengitide,4TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4934.3	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4711.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #27	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8523.4	Standard polar	33892256
Cilengitide,4TMS,isomer #28	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4941.6	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #28	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4725.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #28	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8033.0	Standard polar	33892256
Cilengitide,4TMS,isomer #29	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4933.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #29	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4663.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #29	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	7937.3	Standard polar	33892256
Cilengitide,4TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4928.9	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4649.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8521.1	Standard polar	33892256
Cilengitide,4TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4952.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4616.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #30	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8131.1	Standard polar	33892256
Cilengitide,4TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4734.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4770.7	Standard non polar	33892256
Cilengitide,4TMS,isomer #31	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8356.4	Standard polar	33892256
Cilengitide,4TMS,isomer #32	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4745.7	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #32	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4774.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #32	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8339.8	Standard polar	33892256
Cilengitide,4TMS,isomer #33	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4715.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #33	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4699.7	Standard non polar	33892256
Cilengitide,4TMS,isomer #33	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8370.0	Standard polar	33892256
Cilengitide,4TMS,isomer #34	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4736.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #34	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4720.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #34	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	7915.4	Standard polar	33892256
Cilengitide,4TMS,isomer #35	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4714.1	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #35	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4665.7	Standard non polar	33892256
Cilengitide,4TMS,isomer #35	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	7861.4	Standard polar	33892256
Cilengitide,4TMS,isomer #36	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4739.8	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #36	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4632.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #36	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	7926.6	Standard polar	33892256
Cilengitide,4TMS,isomer #37	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4770.8	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #37	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4865.4	Standard non polar	33892256
Cilengitide,4TMS,isomer #37	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8340.6	Standard polar	33892256
Cilengitide,4TMS,isomer #38	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4753.2	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #38	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4802.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #38	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8264.2	Standard polar	33892256
Cilengitide,4TMS,isomer #39	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4785.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #39	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4754.1	Standard non polar	33892256
Cilengitide,4TMS,isomer #39	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8388.9	Standard polar	33892256
Cilengitide,4TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4937.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4632.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8562.2	Standard polar	33892256
Cilengitide,4TMS,isomer #40	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4735.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #40	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4721.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #40	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	7893.6	Standard polar	33892256
Cilengitide,4TMS,isomer #41	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4627.5	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #41	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4657.3	Standard non polar	33892256
Cilengitide,4TMS,isomer #41	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C)CC(=O)N([Si](C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	7722.1	Standard polar	33892256
Cilengitide,4TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4914.6	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4571.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8638.6	Standard polar	33892256
Cilengitide,4TMS,isomer #6	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4731.9	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #6	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4679.5	Standard non polar	33892256
Cilengitide,4TMS,isomer #6	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8858.5	Standard polar	33892256
Cilengitide,4TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4708.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4642.9	Standard non polar	33892256
Cilengitide,4TMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)N([Si](C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8377.2	Standard polar	33892256
Cilengitide,4TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4720.2	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4646.1	Standard non polar	33892256
Cilengitide,4TMS,isomer #8	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8348.3	Standard polar	33892256
Cilengitide,4TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4684.0	Semi standard non polar	33892256
Cilengitide,4TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4572.6	Standard non polar	33892256
Cilengitide,4TMS,isomer #9	CC(C)C1C(=O)N([Si](C)(C)C)C(CCCN=C(N)N[Si](C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8382.4	Standard polar	33892256
Cilengitide,2TBDMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5393.8	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4964.8	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #1	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9575.1	Standard polar	33892256
Cilengitide,2TBDMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5430.7	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4985.3	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #10	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9059.0	Standard polar	33892256
Cilengitide,2TBDMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5390.9	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4922.4	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #11	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9123.7	Standard polar	33892256
Cilengitide,2TBDMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5150.5	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4846.4	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #12	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8831.5	Standard polar	33892256
Cilengitide,2TBDMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5197.6	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4939.6	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #13	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8794.0	Standard polar	33892256
Cilengitide,2TBDMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5211.9	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4895.8	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #14	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	8865.7	Standard polar	33892256
Cilengitide,2TBDMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5177.8	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4922.3	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #15	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8818.4	Standard polar	33892256
Cilengitide,2TBDMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5220.4	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4999.2	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #16	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8849.0	Standard polar	33892256
Cilengitide,2TBDMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5174.1	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4909.2	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #17	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	8872.2	Standard polar	33892256
Cilengitide,2TBDMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5173.0	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4871.9	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #2	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9268.4	Standard polar	33892256
Cilengitide,2TBDMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5214.0	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4970.2	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #3	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9199.1	Standard polar	33892256
Cilengitide,2TBDMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5221.7	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4952.5	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #4	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N([Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9201.8	Standard polar	33892256
Cilengitide,2TBDMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	5207.0	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	4891.3	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #5	CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)C(=O)N1C	9237.9	Standard polar	33892256
Cilengitide,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5606.6	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4946.9	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #6	CC(C)C1C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9439.3	Standard polar	33892256
Cilengitide,2TBDMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5346.9	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4900.9	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #7	CC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9159.3	Standard polar	33892256
Cilengitide,2TBDMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5473.8	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5026.4	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #8	CC(C)C1C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9527.9	Standard polar	33892256
Cilengitide,2TBDMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	5409.9	Semi standard non polar	33892256
Cilengitide,2TBDMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	4996.7	Standard non polar	33892256
Cilengitide,2TBDMS,isomer #9	CC(C)C1C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)CC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)N1C	9060.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cilengitide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 10V, Positive-QTOF	splash10-000i-0000090000-2bb4174b3f904721a8ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 20V, Positive-QTOF	splash10-0006-1000090000-53fa2dbc28e43f91e39a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 40V, Positive-QTOF	splash10-03e9-9000710000-162954ca2a1de7ba0517	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 10V, Negative-QTOF	splash10-000i-0000090000-3d56722c7b77a151200d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 20V, Negative-QTOF	splash10-002f-2000290000-08bc9fd965eedcc98d37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cilengitide 40V, Negative-QTOF	splash10-0006-9000300000-913a820246633ee80eca	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

10702496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cilengitide

METLIN ID

Not Available

PubChem Compound

21947593

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 Cilengitide (HMDB0250242)

MOL for HMDB0250242 (Cilengitide)

3D MOL for HMDB0250242 (Cilengitide)

3D SDF for HMDB0250242 (Cilengitide)

3D-SDF for HMDB0250242 (Cilengitide)

PDB for HMDB0250242 (Cilengitide)

3D PDB for HMDB0250242 (Cilengitide)

SMILES for HMDB0250242 (Cilengitide)

INCHI for HMDB0250242 (Cilengitide)

Structure for HMDB0250242 (Cilengitide)

3D Structure for HMDB0250242 (Cilengitide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra