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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:11:50 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chromozym PL

Description

Chromozym PL 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 very few articles have been published on Chromozym PL. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chromozym pl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chromozym PL 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

  Mrv1652309112109122D          

 40 42  0  0  0  0            999 V2000
    5.8636  -12.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650  -11.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401  -11.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415  -11.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677  -10.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926  -10.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912  -11.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -9.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -9.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468  -10.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -9.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -9.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -8.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -7.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -8.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -8.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449   -8.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -7.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -6.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -4.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -4.3264    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2912   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 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  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END

HMDB0250215
     RDKit          3D
Chromozym PL
 74 76  0  0  0  0  0  0  0  0999 V2000
    9.6356    3.5002   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.3108   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.3051    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    0.2137    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0882   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -1.3114   -1.0634 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7821   -2.5078   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -1.6822   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.0977   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.0275   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.2888   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.3009   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.3908    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.5414    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.1451    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.9211    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.0218    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.0788    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.4628   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.2763    0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.2161    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.5485    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    2.6577   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    2.4540   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.2992   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    3.4551   -2.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.7648    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.3605    1.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.9831   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -1.8676    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -2.0064   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2897   -2.8404   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.5971    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4009   -4.4668    1.1659 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.3398   -4.5198    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4053   -5.2249    2.3216 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2240   -3.4750    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -2.6297    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.0847   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311    2.1900   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.3706   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652    3.6718   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    3.2637   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.3731    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.5548    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.9338    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.8741   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2876   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.2978    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.2468    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -2.7365    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.7376    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.2091    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9003    0.5972    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.1186   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8929    2.7545    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    3.3997   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.6213   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.3685   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    2.1682   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    3.2299   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    4.1986   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -0.4377   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -1.4351   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2311   -4.0725    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -2.6085    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.0347   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.9900   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  2  0
 40  2  1  0
 17 13  1  0
 38 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 31 69  1  0
 32 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  CHG  2  34   1  36  -1
M  END

  Mrv1652309112109122D          

 40 42  0  0  0  0            999 V2000
    5.8636  -12.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650  -11.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401  -11.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6677  -10.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5468  -10.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -9.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -9.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9410   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -4.3264    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2912   -3.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.9500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 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  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2  38   1  40  -1
M  END
> <DATABASE_ID>
HMDB0250215

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35)

> <INCHI_KEY>
PEHDMKYTTRTXSH-UHFFFAOYSA-N

> <FORMULA>
C26H34N6O7S

> <MOLECULAR_WEIGHT>
574.65

> <EXACT_MASS>
574.220968633

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.03027576846106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-({1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)hexanamide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.7156954688643247

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.650058430279605

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.567712340859355

> <JCHEM_PKA_STRONGEST_BASIC>
9.968250151499689

> <JCHEM_POLAR_SURFACE_AREA>
193.84

> <JCHEM_REFRACTIVITY>
148.43229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-({1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250215
     RDKit          3D
Chromozym PL
 74 76  0  0  0  0  0  0  0  0999 V2000
    9.6356    3.5002   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.3108   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.3051    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    0.2137    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0882   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -1.3114   -1.0634 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7821   -2.5078   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -1.6822   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.0977   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.0275   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.2888   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.3009   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.3908    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.5414    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.1451    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.9211    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.0218    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.0788    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.4628   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.2763    0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.2161    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.5485    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    2.6577   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    2.4540   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.2992   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    3.4551   -2.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.7648    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.3605    1.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.9831   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -1.8676    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -2.0064   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2897   -2.8404   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.5971    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4009   -4.4668    1.1659 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.3398   -4.5198    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4053   -5.2249    2.3216 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2240   -3.4750    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -2.6297    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.0847   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311    2.1900   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.3706   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652    3.6718   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    3.2637   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.3731    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.5548    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.9338    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.8741   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2876   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.2978    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.2468    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -2.7365    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.7376    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.2091    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.5165    3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.0889    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.5972    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.1186   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4051   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    1.8051    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    3.5998   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.7545    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    3.3997   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.6213   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.3685   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    2.1682   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    3.2299   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    4.1986   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -0.4377   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -1.4351   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1352   -2.9302   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -4.0725    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -2.6085    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.0347   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.9900   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  2  0
 40  2  1  0
 17 13  1  0
 38 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 31 69  1  0
 32 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  CHG  2  34   1  36  -1
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      10.945 -23.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.201 -22.252   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.662 -22.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.917 -20.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.713 -19.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.253 -19.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.997 -20.933   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       7.969 -18.207   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       9.317 -17.463   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.621 -18.951   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       7.225 -16.858   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.685 -16.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.941 -15.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.737 -14.162   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.401 -15.451   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.472 -16.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.017 -16.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.047 -14.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.520 -14.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.024 -12.732   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.016 -11.568   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.537 -12.441   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.041 -10.986   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.033  -9.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.520 -10.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.512  -8.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.008  -8.076   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.553 -10.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.561 -11.859   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       7.057  -9.240   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.569  -8.949   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.073  -7.494   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.586  -7.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.594  -8.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.090  -9.822   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.578 -10.113   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.106  -8.076   0.000  0.00  0.00           N+1
HETATM   39  O   UNK     0      13.610  -6.621   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.114  -9.240   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0250215
HETATM    1  C1  UNL     1       9.636   3.500  -0.695  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.740   2.311  -0.804  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.820   1.305   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.995   0.214   0.026  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.078   0.088  -0.993  1.00  0.00           C  
HETATM    6  S1  UNL     1       6.071  -1.311  -1.063  1.00  0.00           S  
HETATM    7  O1  UNL     1       6.782  -2.508  -0.472  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.684  -1.682  -2.471  1.00  0.00           O  
HETATM    9  N1  UNL     1       4.582  -1.098  -0.184  1.00  0.00           N  
HETATM   10  C6  UNL     1       3.829  -0.028  -0.748  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.544   0.289  -0.145  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.931   1.301  -0.683  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.939  -0.391   0.933  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.437  -1.541   1.620  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.195  -2.145   2.265  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.411  -0.921   2.655  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.676   0.022   1.522  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.442  -0.079   0.556  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.278  -0.463  -0.616  1.00  0.00           O  
HETATM   20  N3  UNL     1      -1.743   0.276   0.984  1.00  0.00           N  
HETATM   21  C13 UNL     1      -2.903   0.216   0.117  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.619   1.549   0.052  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.771   2.658  -0.465  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.249   2.454  -1.850  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.355   2.299  -2.872  1.00  0.00           C  
HETATM   26  N4  UNL     1      -4.198   3.455  -2.914  1.00  0.00           N  
HETATM   27  C18 UNL     1      -3.880  -0.765   0.654  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.614  -1.361   1.700  1.00  0.00           O  
HETATM   29  N5  UNL     1      -5.079  -0.983  -0.048  1.00  0.00           N  
HETATM   30  C19 UNL     1      -6.125  -1.868   0.302  1.00  0.00           C  
HETATM   31  C20 UNL     1      -7.236  -2.006  -0.541  1.00  0.00           C  
HETATM   32  C21 UNL     1      -8.290  -2.840  -0.266  1.00  0.00           C  
HETATM   33  C22 UNL     1      -8.302  -3.597   0.878  1.00  0.00           C  
HETATM   34  N6  UNL     1      -9.401  -4.467   1.166  1.00  0.00           N1+
HETATM   35  O6  UNL     1     -10.340  -4.520   0.356  1.00  0.00           O  
HETATM   36  O7  UNL     1      -9.405  -5.225   2.322  1.00  0.00           O1-
HETATM   37  C23 UNL     1      -7.224  -3.475   1.715  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.147  -2.630   1.446  1.00  0.00           C  
HETATM   39  C25 UNL     1       6.993   1.085  -1.926  1.00  0.00           C  
HETATM   40  C26 UNL     1       7.831   2.190  -1.817  1.00  0.00           C  
HETATM   41  H1  UNL     1       9.064   4.371  -0.316  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.065   3.672  -1.703  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.462   3.264  -0.003  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.537   1.373   0.951  1.00  0.00           H  
HETATM   45  H5  UNL     1       8.072  -0.555   0.759  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.808  -0.934   0.838  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.515   0.874  -0.744  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.669  -0.288  -1.840  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.916  -2.298   0.954  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.106  -1.247   2.455  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.623  -2.736   1.517  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.444  -2.738   3.168  1.00  0.00           H  
HETATM   53  H13 UNL     1      -0.657  -1.209   2.749  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.720  -0.517   3.640  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.721   1.089   1.842  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.900   0.597   1.960  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.642  -0.119  -0.907  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.563   1.405  -0.469  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.875   1.805   1.117  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.347   3.600  -0.396  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.893   2.754   0.208  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.706   3.400  -2.130  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.549   1.621  -1.876  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.938   1.369  -2.724  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.829   2.168  -3.864  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.221   3.230  -2.959  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.971   4.199  -2.242  1.00  0.00           H  
HETATM   68  H28 UNL     1      -5.267  -0.438  -0.961  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.278  -1.435  -1.455  1.00  0.00           H  
HETATM   70  H30 UNL     1      -9.135  -2.930  -0.932  1.00  0.00           H  
HETATM   71  H31 UNL     1      -7.231  -4.073   2.621  1.00  0.00           H  
HETATM   72  H32 UNL     1      -5.353  -2.609   2.170  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.286   1.035  -2.750  1.00  0.00           H  
HETATM   74  H34 UNL     1       7.770   2.990  -2.557  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   40
CONECT    3    4   44
CONECT    4    5    5   45
CONECT    5    6   39
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   14   17
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55
CONECT   18   19   19   20
CONECT   20   21   56
CONECT   21   22   27   57
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26   64   65
CONECT   26   66   67
CONECT   27   28   28   29
CONECT   29   30   68
CONECT   30   31   31   38
CONECT   31   32   69
CONECT   32   33   33   70
CONECT   33   34   37
CONECT   34   35   35   36
CONECT   37   38   38   71
CONECT   38   72
CONECT   39   40   40   73
CONECT   40   74
END

HMDB0250215
     RDKit          3D
Chromozym PL
 74 76  0  0  0  0  0  0  0  0999 V2000
    9.6356    3.5002   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    2.3108   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.3051    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9953    0.2137    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0882   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711   -1.3114   -1.0634 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7821   -2.5078   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -1.6822   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -1.0977   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -0.0275   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.2888   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    1.3009   -0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.3908    0.9326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -1.5414    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.1451    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.9211    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.0218    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.0788    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -0.4628   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    0.2763    0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.2161    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    1.5485    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    2.6577   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    2.4540   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    2.2992   -2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    3.4551   -2.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -0.7648    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -1.3605    1.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -0.9831   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -1.8676    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -2.0064   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2897   -2.8404   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3020   -3.5971    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4009   -4.4668    1.1659 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.3398   -4.5198    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4053   -5.2249    2.3216 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2240   -3.4750    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -2.6297    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.0847   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311    2.1900   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0639    4.3706   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0652    3.6718   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4622    3.2637   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368    1.3731    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724   -0.5548    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.9338    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.8741   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.2876   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.2978    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -1.2468    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -2.7365    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.7376    3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.2091    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.5165    3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.0889    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    0.5972    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.1186   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    1.4051   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    1.8051    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    3.5998   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    2.7545    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    3.3997   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.6213   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    1.3685   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    2.1682   -3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    3.2299   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    4.1986   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671   -0.4377   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -1.4351   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1352   -2.9302   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311   -4.0725    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -2.6085    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    1.0347   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.9900   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  2  0
 40  2  1  0
 17 13  1  0
 38 30  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 29 68  1  0
 31 69  1  0
 32 70  1  0
 37 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
M  CHG  2  34   1  36  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tos-gly-pro-lys-4-nitroanilide acetate	HMDB
Tosyl-glycyl-prolyl-lysine-4-nitroanilide acetate	HMDB
Chromozym PL	MeSH

Chemical Formula

C₂₆H₃₄N₆O₇S

Average Molecular Weight

574.65

Monoisotopic Molecular Weight

574.220968633

IUPAC Name

6-amino-2-({1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)hexanamide

Traditional Name

6-amino-2-({1-[2-(4-methylbenzenesulfonamido)acetyl]pyrrolidin-2-yl}formamido)-N-(4-nitrophenyl)hexanamide

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35)

InChI Key

PEHDMKYTTRTXSH-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
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
P-toluenesulfonamide
Tosyl compound
Benzenesulfonamide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Anilide
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
N-arylamide
Pyrrolidine-2-carboxamide
Toluene
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Organosulfonic acid amide
Benzenoid
Aminosulfonyl compound
Tertiary carboxylic acid amide
Sulfonyl
Pyrrolidine
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
C-nitro compound
Organic nitro compound
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Organic oxoazanium
Amine
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Primary amine
Organic salt
Organic zwitterion
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1	ALOGPS
logP	0.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.57	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.84 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.43 m³·mol⁻¹	ChemAxon
Polarizability	58.03 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.359	30932474
DeepCCS	[M-H]-	215.964	30932474
DeepCCS	[M-2H]-	248.847	30932474
DeepCCS	[M+Na]+	224.327	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chromozym PL	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	6834.1	Standard polar	33892256
Chromozym PL	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4364.0	Standard non polar	33892256
Chromozym PL	CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	5264.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chromozym PL,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	5293.2	Semi standard non polar	33892256
Chromozym PL,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	4601.7	Standard non polar	33892256
Chromozym PL,1TMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	7213.6	Standard polar	33892256
Chromozym PL,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5139.9	Semi standard non polar	33892256
Chromozym PL,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4693.6	Standard non polar	33892256
Chromozym PL,1TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	7518.0	Standard polar	33892256
Chromozym PL,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5026.1	Semi standard non polar	33892256
Chromozym PL,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4614.1	Standard non polar	33892256
Chromozym PL,1TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	7455.4	Standard polar	33892256
Chromozym PL,1TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4920.8	Semi standard non polar	33892256
Chromozym PL,1TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4551.1	Standard non polar	33892256
Chromozym PL,1TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	7426.7	Standard polar	33892256
Chromozym PL,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5182.4	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4783.9	Standard non polar	33892256
Chromozym PL,2TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6800.6	Standard polar	33892256
Chromozym PL,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5076.1	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4712.5	Standard non polar	33892256
Chromozym PL,2TMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6669.5	Standard polar	33892256
Chromozym PL,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	5257.3	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	4788.4	Standard non polar	33892256
Chromozym PL,2TMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	6894.0	Standard polar	33892256
Chromozym PL,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4961.2	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4635.4	Standard non polar	33892256
Chromozym PL,2TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6636.0	Standard polar	33892256
Chromozym PL,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4920.7	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4785.8	Standard non polar	33892256
Chromozym PL,2TMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	7078.4	Standard polar	33892256
Chromozym PL,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4805.3	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4744.1	Standard non polar	33892256
Chromozym PL,2TMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	7054.3	Standard polar	33892256
Chromozym PL,2TMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4718.9	Semi standard non polar	33892256
Chromozym PL,2TMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4607.0	Standard non polar	33892256
Chromozym PL,2TMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6950.2	Standard polar	33892256
Chromozym PL,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4971.5	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4885.5	Standard non polar	33892256
Chromozym PL,3TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6314.7	Standard polar	33892256
Chromozym PL,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5163.6	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4953.5	Standard non polar	33892256
Chromozym PL,3TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6521.3	Standard polar	33892256
Chromozym PL,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4834.0	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4837.6	Standard non polar	33892256
Chromozym PL,3TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6293.7	Standard polar	33892256
Chromozym PL,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	5072.9	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4875.6	Standard non polar	33892256
Chromozym PL,3TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6360.9	Standard polar	33892256
Chromozym PL,3TMS,isomer #5	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4767.0	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #5	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4707.4	Standard non polar	33892256
Chromozym PL,3TMS,isomer #5	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6134.6	Standard polar	33892256
Chromozym PL,3TMS,isomer #6	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4942.6	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #6	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	4805.6	Standard non polar	33892256
Chromozym PL,3TMS,isomer #6	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)C=C1	6330.6	Standard polar	33892256
Chromozym PL,3TMS,isomer #7	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4636.6	Semi standard non polar	33892256
Chromozym PL,3TMS,isomer #7	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4819.6	Standard non polar	33892256
Chromozym PL,3TMS,isomer #7	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	6615.8	Standard polar	33892256
Chromozym PL,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5010.9	Semi standard non polar	33892256
Chromozym PL,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5042.2	Standard non polar	33892256
Chromozym PL,4TMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6071.8	Standard polar	33892256
Chromozym PL,4TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4695.6	Semi standard non polar	33892256
Chromozym PL,4TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	4920.2	Standard non polar	33892256
Chromozym PL,4TMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	5878.1	Standard polar	33892256
Chromozym PL,4TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4887.3	Semi standard non polar	33892256
Chromozym PL,4TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4999.2	Standard non polar	33892256
Chromozym PL,4TMS,isomer #3	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	6051.3	Standard polar	33892256
Chromozym PL,4TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4826.7	Semi standard non polar	33892256
Chromozym PL,4TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4870.6	Standard non polar	33892256
Chromozym PL,4TMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1	5877.8	Standard polar	33892256
Chromozym PL,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	5528.7	Semi standard non polar	33892256
Chromozym PL,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	4832.2	Standard non polar	33892256
Chromozym PL,1TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	7074.5	Standard polar	33892256
Chromozym PL,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5420.5	Semi standard non polar	33892256
Chromozym PL,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	4911.2	Standard non polar	33892256
Chromozym PL,1TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	7399.3	Standard polar	33892256
Chromozym PL,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5364.5	Semi standard non polar	33892256
Chromozym PL,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	4855.5	Standard non polar	33892256
Chromozym PL,1TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	7310.4	Standard polar	33892256
Chromozym PL,1TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5283.5	Semi standard non polar	33892256
Chromozym PL,1TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	4785.2	Standard non polar	33892256
Chromozym PL,1TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	7292.2	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5712.9	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5225.2	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #1	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	6623.9	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5628.5	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5158.0	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #2	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	6468.5	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	5794.0	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	5160.8	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #3	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)C=C1	6654.3	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5528.0	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	5082.4	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #4	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN[Si](C)(C)C(C)(C)C)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	6446.4	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5510.0	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5245.1	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #5	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)NC2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6855.4	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5415.9	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5194.1	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #6	CC1=CC=C(S(=O)(=O)N(CC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6840.4	Standard polar	33892256
Chromozym PL,2TBDMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5298.7	Semi standard non polar	33892256
Chromozym PL,2TBDMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	5062.8	Standard non polar	33892256
Chromozym PL,2TBDMS,isomer #7	CC1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C(=O)N(C(CCCCN)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	6735.9	Standard polar	33892256

Spectra

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

3380693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4169197

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 Chromozym PL (HMDB0250215)

MOL for HMDB0250215 (Chromozym PL)

3D MOL for HMDB0250215 (Chromozym PL)

3D SDF for HMDB0250215 (Chromozym PL)

3D-SDF for HMDB0250215 (Chromozym PL)

PDB for HMDB0250215 (Chromozym PL)

3D PDB for HMDB0250215 (Chromozym PL)

SMILES for HMDB0250215 (Chromozym PL)

INCHI for HMDB0250215 (Chromozym PL)

Structure for HMDB0250215 (Chromozym PL)

3D Structure for HMDB0250215 (Chromozym PL)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized