NP-MRD: Showing NP-Card for Tokaradine B (NP0025408)

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Record Information

Version

2.0

Created at

2021-06-19 17:32:39 UTC

Updated at

2021-06-29 23:50:21 UTC

NP-MRD ID

NP0025408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tokaradine B

Provided By

JEOL Database JEOL Logo

Description

Tokaradine B is found in Pseudoceratina purpurea. Tokaradine B was first documented in 2001 (Fusetani, N., et al.). Based on a literature review very few articles have been published on 1-(3-{4-[3-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}amino)-3-hydroxy-2-nitrosoprop-2-en-1-yl]-2,6-dibromophenoxy}propyl)pyridin-1-ium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119323D          

 71 73  0  0  0  0            999 V2000
   -4.6934   -1.5490    2.1049 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2895   -1.9683    2.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4203   -0.8901    2.7666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -1.1241    2.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6923   -0.8093    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0495    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -0.0395    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7045    1.5117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2918    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5518    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715   -1.8360   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489   -1.2434   -1.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6289   -1.8725   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.2146   -3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.0457   -4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.0344   -4.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.2998   -5.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4759   -1.0083   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.2153   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.4697   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.1277   -2.4562 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.4881   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9133    0.3627   -3.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2187   -0.0353   -2.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1652    0.0243   -0.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0055    1.4189   -0.4178 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.7836    1.8646   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    3.1661    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    4.0069    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.5292    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2212   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.7219   -3.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.0902   -3.6990 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.9797   -4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -3.2879   -5.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -3.8316   -4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.5415   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.2889    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.6714   -0.0546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.3586    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -1.3498    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -2.1676    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9061    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -0.8848    3.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.0970    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.1624    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.4599    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.4937    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.4295    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.9200   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.4014   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1628   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.8806   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.3707   -6.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.9005   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.9654   -4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.0751   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.4495   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.0723   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.5834   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.5781   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3530   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.1728   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    3.5204    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    5.0289    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    4.1716    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.8045   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.9429   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.6889   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.5158   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0  0  0  0
 25 26  1  0  0  0  0
 39  6  2  0  0  0  0
 33 35  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 51  1  0  0  0  0
 38 71  1  0  0  0  0
  9 49  1  0  0  0  0
  4 47  1  0  0  0  0
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  3 46  1  0  0  0  0
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 37 70  1  0  0  0  0
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 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  CHG  1  27   1
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -4.6934   -1.5490    2.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.9683    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.8901    2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -1.1241    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5828   -0.0395    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7045    1.5117 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  2 44  1  0
  1 41  1  0
  1 42  1  0
 37 70  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
M  CHG  1  27   1
M  END


  Mrv1652306192119323D          

 71 73  0  0  0  0            999 V2000
   -4.6934   -1.5490    2.1049 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2895   -1.9683    2.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4203   -0.8901    2.7666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9369   -1.1241    2.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6923   -0.8093    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0495    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -0.0395    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7045    1.5117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2918    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5518    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715   -1.8360   -0.1752 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2489   -1.2434   -1.5018 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6289   -1.8725   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.2146   -3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.0457   -4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.0344   -4.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.2998   -5.7078 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4759   -1.0083   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.2153   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.4697   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.1277   -2.4562 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.4881   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.2651   -2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.3627   -3.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2187   -0.0353   -2.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1652    0.0243   -0.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0055    1.4189   -0.4178 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.7836    1.8646   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    3.1661    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    4.0069    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.5292    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2212   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.7219   -3.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.0902   -3.6990 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.9797   -4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -3.2879   -5.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -3.8316   -4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.5415   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.2889    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.6714   -0.0546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.3586    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -1.3498    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -2.1676    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9061    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -0.8848    3.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.0970    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.1624    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.4599    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.4937    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.4295    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.9200   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.4014   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1628   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.8806   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.3707   -6.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.9005   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.9654   -4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.0751   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.4495   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.0723   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.5834   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.5781   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3530   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.1728   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    3.5204    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    5.0289    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    4.1716    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.8045   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.9429   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.6889   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.5158   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0  0  0  0
 25 26  1  0  0  0  0
 39  6  2  0  0  0  0
 33 35  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
  6  5  1  0  0  0  0
 18 17  1  0  0  0  0
  5  4  1  0  0  0  0
 20 22  1  0  0  0  0
  4  3  1  0  0  0  0
 17 16  1  0  0  0  0
  3  2  1  0  0  0  0
 22 33  2  0  0  0  0
  2  1  1  0  0  0  0
 16 14  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 33 34  1  0  0  0  0
 14 13  1  0  0  0  0
 16 36  2  0  0  0  0
 35 18  2  0  0  0  0
 36 37  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  2  0  0  0  0
 23 24  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
 39 40  1  0  0  0  0
 27 28  2  0  0  0  0
 11 10  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  2  0  0  0  0
 10 38  2  0  0  0  0
 30 31  1  0  0  0  0
 18 19  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 35 69  1  0  0  0  0
 19 57  1  0  0  0  0
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 26 63  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 13 54  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 38 71  1  0  0  0  0
  9 49  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 37 70  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
NP0025408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=C(/C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])[N+]2=C([H])C([H])=C([H])C([H])=C2[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H30Br4N4O4/c29-21-14-19(15-22(30)26(21)39-12-4-7-33)6-8-34-28(37)25(35-38)18-20-16-23(31)27(24(32)17-20)40-13-5-11-36-9-2-1-3-10-36/h1-3,9-10,14-17H,4-8,11-13,18,33H2,(H-,34,37,38)/p+1

> <INCHI_KEY>
LSIRICKNNVZBQM-UHFFFAOYSA-O

> <FORMULA>
C28H31Br4N4O4

> <MOLECULAR_WEIGHT>
807.195

> <EXACT_MASS>
802.907334

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
64.96038445102913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
-0.9698423062709128

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.985380683669803

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9635037983688735

> <JCHEM_PKA_STRONGEST_BASIC>
9.936980091269385

> <JCHEM_POLAR_SURFACE_AREA>
110.05

> <JCHEM_REFRACTIVITY>
171.80549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -4.6934   -1.5490    2.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.9683    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.8901    2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -1.1241    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.8093    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0495    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -0.0395    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7045    1.5117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2918    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5518    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715   -1.8360   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.2434   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.8725   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.2146   -3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.0457   -4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.0344   -4.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.2998   -5.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.0083   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.2153   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.4697   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.1277   -2.4562 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.4881   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.2651   -2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.3627   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.0353   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0243   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.4189   -0.4178 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7836    1.8646   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    3.1661    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    4.0069    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.5292    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2212   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.7219   -3.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.0902   -3.6990 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.9797   -4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -3.2879   -5.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -3.8316   -4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.5415   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.2889    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.6714   -0.0546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.3586    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -1.3498    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -2.1676    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9061    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -0.8848    3.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.0970    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.1624    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.4599    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.4937    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.4295    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.9200   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.4014   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1628   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.8806   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.3707   -6.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.9005   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.9654   -4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.0751   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.4495   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.0723   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.5834   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.5781   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3530   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.1728   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    3.5204    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    5.0289    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    4.1716    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.8045   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.9429   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.6889   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.5158   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 25 26  1  0
 39  6  2  0
 33 35  1  0
  6  7  1  0
 26 27  1  0
  7  9  2  0
  9 10  1  0
 19 20  2  0
  6  5  1  0
 18 17  1  0
  5  4  1  0
 20 22  1  0
  4  3  1  0
 17 16  1  0
  3  2  1  0
 22 33  2  0
  2  1  1  0
 16 14  1  0
 20 21  1  0
 22 23  1  0
 33 34  1  0
 14 13  1  0
 16 36  2  0
 35 18  2  0
 36 37  1  0
 13 12  1  0
 14 15  2  0
 23 24  1  0
  7  8  1  0
 12 11  1  0
 39 40  1  0
 27 28  2  0
 11 10  1  0
 28 29  1  0
 24 25  1  0
 29 30  2  0
 10 38  2  0
 30 31  1  0
 18 19  1  0
 31 32  2  0
 32 27  1  0
 35 69  1  0
 19 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 17 55  1  0
 17 56  1  0
 13 54  1  0
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
 38 71  1  0
  9 49  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 41  1  0
  1 42  1  0
 37 70  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
M  CHG  1  27   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  N   UNK     0      -4.693  -1.549   2.105  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.289  -1.968   2.120  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.420  -0.890   2.767  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.937  -1.124   2.490  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.692  -0.809   1.106  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.622  -1.050   0.785  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.583  -0.040   0.917  0.00  0.00           C+0
HETATM    8 Br   UNK     0       1.124   1.704   1.512  0.00  0.00          Br+0
HETATM    9  C   UNK     0       2.922  -0.292   0.600  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.317  -1.552   0.129  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771  -1.836  -0.175  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.249  -1.243  -1.502  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.629  -1.873  -2.647  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.446  -1.215  -3.838  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.727  -0.046  -4.057  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.761  -2.034  -4.924  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.697  -1.300  -5.708  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.476  -1.008  -4.866  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.355   0.215  -4.192  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.250   0.470  -3.376  0.00  0.00           C+0
HETATM   21 Br   UNK     0       0.193   2.128  -2.456  0.00  0.00          Br+0
HETATM   22  C   UNK     0      -0.761  -0.488  -3.240  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.829  -0.265  -2.409  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.913   0.363  -3.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.219  -0.035  -2.414  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.165   0.024  -0.891  0.00  0.00           C+0
HETATM   27  N   UNK     0      -4.005   1.419  -0.418  0.00  0.00           N+1
HETATM   28  C   UNK     0      -2.784   1.865  -0.044  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.614   3.166   0.413  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.716   4.007   0.499  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.967   3.529   0.132  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.090   2.221  -0.321  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.630  -1.722  -3.891  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -1.932  -3.090  -3.699  0.00  0.00          Br+0
HETATM   35  C   UNK     0       0.480  -1.980  -4.701  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.004  -3.288  -5.193  0.00  0.00           N+0
HETATM   37  O   UNK     0       5.024  -3.832  -4.407  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.343  -2.542  -0.059  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.004  -2.289   0.258  0.00  0.00           C+0
HETATM   40 Br   UNK     0      -0.258  -3.671  -0.055  0.00  0.00          Br+0
HETATM   41  H   UNK     0      -5.261  -2.359   1.839  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.983  -1.350   3.067  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.978  -2.168   1.092  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.192  -2.906   2.679  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.596  -0.885   3.849  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.703   0.097   2.382  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.665  -2.162   2.716  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.349  -0.460   3.134  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.666   0.494   0.724  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.381  -1.430   0.642  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.944  -2.920  -0.168  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.328  -1.401  -1.606  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.070  -0.163  -1.538  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.501  -2.881  -2.679  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.118  -0.371  -6.109  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.406  -1.901  -6.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.140   0.965  -4.293  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.959   0.075  -4.159  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.787   1.450  -3.050  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.448  -1.072  -2.688  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.035   0.583  -2.803  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.350  -0.578  -0.483  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.102  -0.353  -0.465  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.950   1.173  -0.118  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.628   3.520   0.702  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.599   5.029   0.857  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.841   4.172   0.203  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.051   1.805  -0.611  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.578  -2.943  -5.201  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.196  -4.689  -4.847  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.632  -3.516  -0.449  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3    1   43   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    6    4                                                       
CONECT    6   39    7    5                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49                                                  
CONECT   10    9   11   38                                                  
CONECT   11   12   10   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   14   12   54                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14   36                                                  
CONECT   17   18   16   55   56                                             
CONECT   18   17   35   19                                                  
CONECT   19   20   18   57                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   33   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   58   59                                             
CONECT   25   26   24   60   61                                             
CONECT   26   25   27   62   63                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   29   31   66                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   27   68                                                  
CONECT   33   35   22   34                                                  
CONECT   34   33                                                            
CONECT   35   33   18   69                                                  
CONECT   36   16   37                                                       
CONECT   37   36   70                                                       
CONECT   38   39   10   71                                                  
CONECT   39   38    6   40                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   35                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
   -4.6934   -1.5490    2.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.9683    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -0.8901    2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369   -1.1241    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.8093    1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.0495    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -0.0395    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7045    1.5117 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9219   -0.2918    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -1.5518    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7715   -1.8360   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489   -1.2434   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.8725   -2.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.2146   -3.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271   -0.0457   -4.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -2.0344   -4.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.2998   -5.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -1.0083   -4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.2153   -4.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.4697   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    2.1277   -2.4562 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.4881   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.2651   -2.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.3627   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187   -0.0353   -2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652    0.0243   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.4189   -0.4178 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7836    1.8646   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    3.1661    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    4.0069    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    3.5292    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    2.2212   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -1.7219   -3.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.0902   -3.6990 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.9797   -4.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -3.2879   -5.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244   -3.8316   -4.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -2.5415   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.2889    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -3.6714   -0.0546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.3586    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -1.3498    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -2.1676    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -2.9061    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -0.8848    3.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.0970    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -2.1624    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -0.4599    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    0.4937    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.4295    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438   -2.9200   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.4014   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1628   -1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -2.8806   -2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.3707   -6.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -1.9005   -6.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    0.9654   -4.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    0.0751   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.4495   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.0723   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    0.5834   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504   -0.5781   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.3530   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    1.1728   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    3.5204    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    5.0289    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    4.1716    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    1.8045   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -2.9429   -5.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.6889   -4.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.5158   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 25 26  1  0
 39  6  2  0
 33 35  1  0
  6  7  1  0
 26 27  1  0
  7  9  2  0
  9 10  1  0
 19 20  2  0
  6  5  1  0
 18 17  1  0
  5  4  1  0
 20 22  1  0
  4  3  1  0
 17 16  1  0
  3  2  1  0
 22 33  2  0
  2  1  1  0
 16 14  1  0
 20 21  1  0
 22 23  1  0
 33 34  1  0
 14 13  1  0
 16 36  2  0
 35 18  2  0
 36 37  1  0
 13 12  1  0
 14 15  2  0
 23 24  1  0
  7  8  1  0
 12 11  1  0
 39 40  1  0
 27 28  2  0
 11 10  1  0
 28 29  1  0
 24 25  1  0
 29 30  2  0
 10 38  2  0
 30 31  1  0
 18 19  1  0
 31 32  2  0
 32 27  1  0
 35 69  1  0
 19 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 17 55  1  0
 17 56  1  0
 13 54  1  0
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
 38 71  1  0
  9 49  1  0
  4 47  1  0
  4 48  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 41  1  0
  1 42  1  0
 37 70  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
M  CHG  1  27   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₁Br₄N₄O₄

Average Mass

807.1950 Da

Monoisotopic Mass

802.90733 Da

IUPAC Name

1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium

Traditional Name

1-(3-{4-[(2Z)-2-({2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}carbamoyl)-2-(hydroxyimino)ethyl]-2,6-dibromophenoxy}propyl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

[H]O\N=C(/C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])N([H])[H])C(Br)=C1[H])C([H])([H])C1=C([H])C(Br)=C(OC([H])([H])C([H])([H])C([H])([H])[N+]2=C([H])C([H])=C([H])C([H])=C2[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C28H30Br4N4O4/c29-21-14-19(15-22(30)26(21)39-12-4-7-33)6-8-34-28(37)25(35-38)18-20-16-23(31)27(24(32)17-20)40-13-5-11-36-9-2-1-3-10-36/h1-3,9-10,14-17H,4-8,11-13,18,33H2,(H-,34,37,38)/p+1

InChI Key

LSIRICKNNVZBQM-UHFFFAOYSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD containing TFA, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoceratina purpurea	JEOL database	Fusetani, N., et al, Tetrahedron 57, 7507 (2001)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Fatty amide
Pyridine
Pyridinium
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Ketoxime
Heteroaromatic compound
Carboxamide group
Amino acid or derivatives
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxime
Organic oxide
Primary amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.02	ALOGPS
logP	-0.97	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	5.96	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.05 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	171.81 m³·mol⁻¹	ChemAxon
Polarizability	64.96 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10478619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21776132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fusetani, N., et al. (2001). Fusetani, N., et al, Tetrahedron 57, 7507 (2001). Tetrahedron.

Showing NP-Card for Tokaradine B (NP0025408)

MOL for NP0025408 (Tokaradine B)

3D MOL for NP0025408 (Tokaradine B)

3D SDF for NP0025408 (Tokaradine B)

3D-SDF for NP0025408 (Tokaradine B)

PDB for NP0025408 (Tokaradine B)

3D PDB for NP0025408 (Tokaradine B)

SMILES for NP0025408 (Tokaradine B)

INCHI for NP0025408 (Tokaradine B)

Structure for NP0025408 (Tokaradine B)

3D Structure for NP0025408 (Tokaradine B)