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
362.17 2.989 3 1 5 63.24 0.357 0.82 1695424 116923906
374.593 2.902 3 0 3 54.45 0.357 0.765 261361485 238554048
374.593 2.902 3 0 3 54.45 0.357 0.765 261361485 238582270
370.224 2.904 4 0 5 67.59 0.214 0.759 52900984 5171864
374.593 2.902 3 0 3 54.45 0.357 0.765 261361487 238554048
374.593 2.902 3 0 3 54.45 0.357 0.765 261361487 238582270
305.321 2.917 4 0 4 63.68 0.786 0.749 224562587 83502328
362.17 2.971 3 0 4 54.45 0.357 0.774 224562587 83891082
328.821 2.983 4 1 6 76.13 0.571 0.814 21985679 114408078
374.593 2.902 3 0 3 54.45 0.357 0.765 261508741 238554048
374.593 2.902 3 0 3 54.45 0.357 0.765 261508741 238582270
332.227 2.98 3 1 6 63.24 0.667 0.761 71619082 27989618
332.227 2.98 3 1 6 63.24 0.667 0.761 71619082 27989622
332.227 2.98 3 1 6 63.24 0.667 0.761 71619082 27989627
332.227 2.98 3 1 6 63.24 0.667 0.761 71619082 27989632
305.321 2.917 4 0 4 63.68 0.786 0.749 1847538 7610516
327.833 2.975 4 1 8 63.24 0.4 0.746 5977893 567311
307.415 2.977 3 0 5 54.45 0.562 0.786 34540399 33026331
305.399 2.947 3 0 5 54.45 0.562 0.786 34540399 33026997
307.415 2.977 3 0 5 54.45 0.562 0.786 35633021 33026331
305.399 2.947 3 0 5 54.45 0.562 0.786 35633021 33026997
374.231 2.959 3 0 5 54.45 0.5 0.745 261361485 117609661
374.231 2.959 3 0 5 54.45 0.5 0.745 261361487 117609661
352.228 2.979 3 0 4 54.45 0.438 0.783 39434892 40434600
374.231 2.959 3 0 5 54.45 0.5 0.745 261508741 117609661
352.228 2.979 3 0 4 54.45 0.438 0.783 39434893 40434600
357.248 2.946 3 0 7 59.38 0.533 0.705 2512481 575410787
357.248 2.946 3 0 7 59.38 0.533 0.705 2512481 575410788
358.207 2.923 3 1 7 63.24 0.4 0.763 2512481 114053008
328.821 2.983 4 1 5 76.13 0.571 0.843 2518218 114408078
371.256 2.928 4 0 3 67.34 0.571 0.767 1680558 51943903
352.228 2.907 3 0 4 54.45 0.438 0.783 1690966 44136855
352.228 2.907 3 0 4 54.45 0.438 0.783 1690966 44136858
305.365 2.952 3 1 7 63.24 0.8 0.736 224562587 1599874
305.365 2.952 3 1 4 63.24 0.8 0.812 224562587 1600011
307.415 2.958 3 0 5 54.45 0.562 0.786 52900984 388912
366.236 2.969 3 1 5 63.24 0.133 0.828 52900984 393845
307.415 2.958 3 0 4 54.45 0.562 0.804 52900984 140242490
352.228 2.979 3 0 4 54.45 0.438 0.783 1695424 44185160
305.321 2.917 4 0 5 63.68 0.786 0.733 5977893 62152079
305.321 2.917 4 0 5 63.68 0.786 0.733 5977893 62152082
352.228 2.955 3 1 5 63.24 0.438 0.829 34540399 82094884
352.228 2.955 3 1 5 63.24 0.438 0.829 34540399 82094885
310.419 2.978 4 0 5 67.34 0.6 0.784 5977893 65403737
310.419 2.978 4 0 5 67.34 0.6 0.784 5977893 65412511
325.455 2.944 4 1 7 63.24 0.533 0.783 34540399 77961218
325.455 2.944 4 1 7 63.24 0.533 0.783 34540399 77961220
303.349 2.945 3 0 6 54.45 0.8 0.709 1847538 40161645
352.228 2.955 3 1 5 63.24 0.438 0.829 35633021 82094884
352.228 2.955 3 1 5 63.24 0.438 0.829 35633021 82094885
325.455 2.944 4 1 7 63.24 0.533 0.783 35633021 77961218
325.455 2.944 4 1 7 63.24 0.533 0.783 35633021 77961220
311.74 2.967 3 0 2 54.45 0.4 0.789 2584405 238541940
327.833 2.975 4 1 8 63.24 0.4 0.746 5977893 450272
303.349 2.945 3 0 6 54.45 0.8 0.709 224562587 40161644
310.419 2.955 4 0 6 67.34 0.6 0.758 5977893 70227354
310.419 2.955 4 0 6 67.34 0.6 0.758 5977893 70227355
362.17 2.989 3 1 3 63.24 0.357 0.841 2584405 116923906
350.212 2.999 3 0 3 54.45 0.438 0.788 34540399 238504701
313.756 2.922 3 0 6 54.45 0.4 0.759 33961411 5950687
350.212 2.999 3 0 3 54.45 0.438 0.788 35633021 238504701
313.756 2.922 3 0 6 54.45 0.4 0.759 33961412 5950687
352.228 2.955 3 1 5 63.24 0.438 0.829 34540399 83409194
352.228 2.955 3 1 5 63.24 0.438 0.829 34540399 83409198
352.228 2.955 3 1 5 63.24 0.438 0.829 35633021 83409194
352.228 2.955 3 1 5 63.24 0.438 0.829 35633021 83409198
356.191 2.912 3 1 4 63.24 0.4 0.844 34540399 116941846
321.423 2.919 3 0 5 54.45 0.267 0.796 52900984 33026348
321.423 2.919 3 0 5 54.45 0.267 0.796 52900984 33026351
356.191 2.912 3 1 4 63.24 0.4 0.844 35633021 116941846
307.415 2.908 4 0 7 54.45 0.438 0.727 5977893 33026323
301.358 2.915 4 1 6 72.47 0.8 0.766 33961411 660
301.358 2.915 4 1 6 72.47 0.8 0.766 33961412 660
304.371 2.935 4 0 5 67.34 0.333 0.796 5977893 126108
309.793 2.921 3 1 7 63.24 0.438 0.788 1695424 33432768
311.74 2.967 3 0 4 54.45 0.4 0.803 39434892 238541940
371.256 2.928 4 0 4 67.34 0.571 0.764 2518220 51943903
311.74 2.967 3 0 4 54.45 0.4 0.803 39434893 238541940
307.415 2.977 3 0 6 54.45 0.562 0.759 71619082 33026331
305.399 2.947 3 0 6 54.45 0.562 0.759 71619082 33026997
362.17 2.989 3 1 5 63.24 0.357 0.82 39434892 116923906
301.367 2.917 3 1 4 63.24 0.312 0.883 34540399 32200645
362.17 2.989 3 1 5 63.24 0.357 0.82 39434893 116923906
328.195 2.938 3 1 5 63.24 0.4 0.845 34540399 1583751
301.367 2.917 3 1 4 63.24 0.312 0.883 35633021 32200645
384.56 2.956 4 1 4 76.38 0.417 0.81 95630789 96509865
309.387 2.993 4 0 6 63.68 0.533 0.758 34540399 1668647
328.195 2.938 3 1 5 63.24 0.4 0.845 35633021 1583751
309.387 2.993 4 0 6 63.68 0.533 0.758 35633021 1668647
356.216 2.954 4 0 5 63.68 0.4 0.761 36532561 1652023
352.228 2.979 3 0 2 54.45 0.438 0.769 2584405 44185160
356.191 2.946 3 0 4 54.45 0.4 0.78 34540399 43578615
325.455 2.944 4 1 8 63.24 0.533 0.746 71619082 77961218
325.455 2.944 4 1 8 63.24 0.533 0.746 71619082 77961220
356.191 2.946 3 0 4 54.45 0.4 0.78 35633021 43578615
352.228 2.955 3 1 6 63.24 0.438 0.801 71619082 82094884
352.228 2.955 3 1 6 63.24 0.438 0.801 71619082 82094885
315.728 2.923 4 0 4 63.68 0.357 0.801 33961411 401556
315.728 2.923 4 0 4 63.68 0.357 0.801 33961412 401556
357.248 2.946 3 0 7 59.38 0.533 0.705 5977893 575410690