Update the selection
Batey Lab - Toronto
Wood Lab - Winnipeg
The West Group - Alberta

Name Chemical reaction
Imides
Aminothiatriazoles
Aminotetrazoles
Truce-Smiles
[2+2]-cycloaddition
[4+2]-cycloaddition
Molecule MW LogP HBA HBD RotB TPSA Fsp3 QED Reagent A Reagent B
328.195 3.255 3 1 4 63.24 0.4 0.863 575423925 167137
328.195 3.255 3 1 4 63.24 0.4 0.863 575423925 167255
328.195 3.255 3 1 4 63.24 0.4 0.863 575423925 167263
342.1 3.248 3 1 3 63.24 0.25 0.858 391991 71867296
311.765 3.283 4 0 4 63.68 0.4 0.8 95635153 71774123
311.765 3.283 4 0 4 63.68 0.4 0.8 95635153 71774163
342.1 3.248 3 1 3 63.24 0.25 0.858 895089 71867296
311.765 3.283 4 0 4 63.68 0.4 0.8 901313 71774123
311.765 3.283 4 0 4 63.68 0.4 0.8 901313 71774163
382.613 3.249 4 0 6 67.59 0.462 0.708 1605456 95094149
309.793 3.22 3 0 4 54.45 0.438 0.802 391991 5726545
309.793 3.22 3 0 6 54.45 0.438 0.758 391991 5907091
309.793 3.22 3 0 6 54.45 0.438 0.758 95635153 5726882
309.793 3.22 3 0 4 54.45 0.438 0.802 895089 5726545
309.793 3.22 3 0 6 54.45 0.438 0.758 895089 5907091
309.793 3.22 3 0 6 54.45 0.438 0.758 901313 5726882
307.777 3.231 3 0 4 54.45 0.438 0.802 391991 29530
307.777 3.231 3 0 4 54.45 0.438 0.802 895089 29530
321.423 3.266 3 0 5 54.45 0.267 0.794 391991 5419085
309.793 3.22 3 0 6 54.45 0.438 0.758 95635153 5384011
321.423 3.266 3 0 5 54.45 0.267 0.794 895089 5419085
309.793 3.22 3 0 6 54.45 0.438 0.758 901313 5384011
341.738 3.268 3 1 5 63.24 0.417 0.836 86980750 82236
358.207 3.24 3 1 6 63.24 0.4 0.794 62268620 28278282
358.207 3.24 3 1 6 63.24 0.4 0.794 62268620 28278284
386.551 3.223 3 0 3 54.45 0.25 0.75 22011090 5392408
358.207 3.24 3 1 5 63.24 0.4 0.822 67799112 28278282
358.207 3.24 3 1 5 63.24 0.4 0.822 67799112 28278284
348.196 3.228 3 1 4 63.24 0.188 0.863 95635153 69769688
348.196 3.228 3 1 4 63.24 0.188 0.863 901313 69769688
328.195 3.238 3 0 5 54.45 0.4 0.78 39169788 5900026
307.777 3.231 3 0 4 54.45 0.438 0.802 391991 383461
307.777 3.231 3 0 4 54.45 0.438 0.802 895089 383461
307.777 3.218 3 0 5 54.45 0.438 0.785 62268620 39237328
309.431 3.204 3 0 7 54.45 0.562 0.727 95635153 620393
309.431 3.204 3 0 7 54.45 0.562 0.727 901313 620393
307.777 3.218 3 0 4 54.45 0.438 0.803 67799112 39237328
307.415 3.275 3 0 7 54.45 0.562 0.726 62268620 12983958
358.207 3.24 3 1 4 63.24 0.4 0.841 1577660 5784313
325.455 3.218 4 0 3 54.45 0.533 0.801 1577660 5949506
307.415 3.275 3 0 6 54.45 0.562 0.758 67799112 12983958
348.196 3.228 3 1 4 63.24 0.188 0.863 95635153 82726324
309.793 3.22 3 0 6 54.45 0.438 0.758 1690966 5950687
309.793 3.252 3 0 5 54.45 0.438 0.785 391991 458117
307.415 3.275 3 0 4 54.45 0.562 0.802 391991 8723308
370.224 3.252 4 0 5 67.59 0.214 0.758 391991 475232
348.196 3.228 3 1 4 63.24 0.188 0.863 901313 82726324
348.251 3.239 4 1 7 63.24 0.357 0.769 95635153 470513
309.793 3.22 3 0 6 54.45 0.438 0.758 1695424 5726194
309.431 3.265 3 0 7 54.45 0.562 0.726 1695424 5906012
309.793 3.252 3 0 5 54.45 0.438 0.785 895089 458117
307.415 3.275 3 0 4 54.45 0.562 0.802 895089 8723308
370.224 3.252 4 0 5 67.59 0.214 0.758 895089 475232
348.251 3.239 4 1 7 63.24 0.357 0.769 901313 470513
375.288 3.28 3 0 6 57.69 0.5 0.717 95635153 42304685
375.288 3.28 3 0 6 57.69 0.5 0.717 901313 42304685
338.137 3.206 3 0 5 54.45 0.308 0.775 1847538 29155
338.137 3.206 3 0 5 54.45 0.308 0.775 1847538 29891
334.243 3.226 3 1 6 63.24 0.667 0.759 1695424 27989618
334.243 3.226 3 1 6 63.24 0.667 0.759 1695424 27989622
334.243 3.226 3 1 6 63.24 0.667 0.759 1695424 27989627
334.243 3.226 3 1 6 63.24 0.667 0.759 1695424 27989632
376.634 3.299 4 0 4 67.59 0.5 0.756 575423925 95094140
358.207 3.24 3 1 6 63.24 0.4 0.794 2518221 5784313
325.455 3.218 4 0 5 54.45 0.533 0.78 2518221 5949506
307.415 3.275 3 0 7 54.45 0.562 0.726 39169788 2772970
307.415 3.275 3 0 7 54.45 0.562 0.726 39169788 2772971
352.228 3.282 3 0 3 54.45 0.438 0.785 1690966 95743411
352.228 3.245 3 1 4 63.24 0.438 0.846 1680558 393845
311.765 3.221 4 0 4 63.68 0.4 0.801 1690966 401556
309.793 3.22 3 0 4 54.45 0.438 0.802 2584405 5726194
309.431 3.265 3 0 5 54.45 0.562 0.784 2584405 5906012
328.195 3.238 3 0 5 54.45 0.4 0.78 39169788 139679
338.137 3.206 3 0 4 54.45 0.308 0.792 224562587 577939
307.415 3.275 3 0 5 54.45 0.562 0.784 1577660 2770684
420.101 3.258 4 1 4 76.13 0.429 0.76 1577660 95348190
309.431 3.297 3 0 6 54.45 0.562 0.758 1690966 33027026
390.642 3.215 4 1 5 76.38 0.154 0.795 52900984 96509865
313.756 3.227 3 0 6 54.45 0.4 0.758 391991 50824819
354.244 3.248 3 0 5 54.45 0.438 0.763 1690966 95394732
313.756 3.226 3 0 5 54.45 0.4 0.784 95635153 50822916
313.756 3.227 3 0 6 54.45 0.4 0.758 95635153 51202676
309.431 3.223 3 0 6 54.45 0.562 0.758 1695424 33026331
313.756 3.227 3 0 6 54.45 0.4 0.758 895089 50824819
313.756 3.226 3 0 5 54.45 0.4 0.784 901313 50822916
313.756 3.227 3 0 6 54.45 0.4 0.758 901313 51202676
334.243 3.226 3 1 4 63.24 0.667 0.803 2584405 27989618
334.243 3.226 3 1 4 63.24 0.667 0.803 2584405 27989622
334.243 3.226 3 1 4 63.24 0.667 0.803 2584405 27989627
334.243 3.226 3 1 4 63.24 0.667 0.803 2584405 27989632
337.775 3.251 3 0 6 54.45 0.462 0.749 1847538 33027030
309.431 3.223 3 0 6 54.45 0.562 0.758 391991 40161725
309.431 3.223 3 0 6 54.45 0.562 0.758 895089 40161725
309.793 3.22 3 0 6 54.45 0.438 0.758 39434892 5726194
309.431 3.265 3 0 7 54.45 0.562 0.726 39434892 5906012
309.793 3.22 3 0 6 54.45 0.438 0.758 39434893 5726194
313.756 3.227 3 0 6 54.45 0.4 0.758 2512481 70187162
313.756 3.227 3 0 6 54.45 0.4 0.758 2512481 70187184
307.415 3.276 3 0 7 54.45 0.562 0.726 34540399 5419845
309.431 3.265 3 0 7 54.45 0.562 0.726 39434893 5906012