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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
306.294 1.167 5 0 5 83.47 0.5 0.762 391991 171718531
305.237 1.174 4 1 3 80.54 0.2 0.863 22011090 72233228
306.294 1.167 5 0 5 83.47 0.5 0.762 895089 171718531
346.156 1.167 4 1 5 81.06 0.5 0.812 261361485 38074813
346.156 1.167 4 1 5 81.06 0.5 0.812 261361485 38074814
346.156 1.167 4 1 5 81.06 0.5 0.812 261361487 38074813
346.156 1.167 4 1 5 81.06 0.5 0.812 261361487 38074814
341.205 1.155 4 1 6 66.48 0.357 0.789 36532561 1614580
346.156 1.167 4 1 5 81.06 0.5 0.812 261508741 38074813
346.156 1.167 4 1 5 81.06 0.5 0.812 261508741 38074814
300.424 1.166 5 0 5 57.69 0.786 0.713 391991 61047733
300.424 1.166 5 0 5 57.69 0.786 0.713 895089 61047733
344.165 1.114 6 0 6 89.46 0.417 0.719 2518222 38537751
301.274 1.185 4 1 4 80.54 0.273 0.86 1847538 71405326
354.082 1.149 4 0 2 72.27 0.4 0.747 22011090 616582112
356.098 1.2 4 1 5 81.06 0.4 0.804 22011090 252499384
344.165 1.114 6 0 6 89.46 0.417 0.719 33506595 38537751
344.165 1.116 5 1 3 90.29 0.5 0.83 75086363 33807715
344.165 1.116 5 1 3 90.29 0.5 0.83 75086365 33807715
362.205 1.176 6 0 4 89.46 0.545 0.748 8700377 1418476
362.205 1.176 6 0 4 89.46 0.545 0.748 8700378 1418476
339.149 1.117 5 1 4 93.43 0.25 0.843 95635153 49585012
339.149 1.117 5 1 4 93.43 0.25 0.843 901313 49585012
382.257 1.113 5 0 5 88.59 0.364 0.712 52789342 16576884
317.388 1.167 5 1 6 97.38 0.417 0.794 5977893 307710049
344.165 1.113 6 0 5 89.46 0.417 0.744 86590499 38537751
344.165 1.113 6 0 5 89.46 0.417 0.744 86590500 38537751
317.388 1.167 5 1 6 97.38 0.417 0.794 5977893 857783935
345.124 1.178 5 1 5 93.2 0.25 0.809 100007658 71654881
302.327 1.176 6 1 7 89.27 0.5 0.761 33961411 594903505
302.327 1.176 6 1 7 89.27 0.5 0.761 33961412 594903505
341.205 1.155 4 1 6 66.48 0.357 0.789 2518204 1614580
341.205 1.155 4 1 6 66.48 0.357 0.789 2518205 1614580
305.306 1.102 5 0 6 80.23 0.545 0.735 1605456 307098091
348.172 1.195 4 0 6 72.27 0.5 0.724 1605456 32648368
348.172 1.195 4 0 6 72.27 0.5 0.724 1605456 32648370
414.029 1.153 5 1 6 93.95 0.5 0.706 33961411 14608592
414.029 1.153 5 1 6 93.95 0.5 0.706 33961412 14608592
302.327 1.195 5 0 6 76.57 0.5 0.738 1605456 25510799
307.684 1.102 4 1 5 81.06 0.455 0.826 224562587 12398383
301.274 1.185 4 1 4 80.54 0.273 0.86 1847538 13207685
356.098 1.2 4 1 5 81.06 0.4 0.804 22011090 34925228
343.177 1.192 5 0 4 70.83 0.462 0.768 391991 276423931
343.177 1.192 5 0 4 70.83 0.462 0.768 895089 276423931
341.161 1.171 4 0 4 76.45 0.385 0.771 100007658 141053676
352.135 1.13 4 1 5 81.06 0.455 0.806 1847538 2761131
341.161 1.191 5 0 4 76.57 0.385 0.769 391991 87195980
301.274 1.185 4 1 4 80.54 0.273 0.86 1847538 256051269
341.161 1.191 5 0 4 76.57 0.385 0.769 895089 87195980
339.145 1.183 5 1 5 96.26 0.231 0.813 95938153 199752350
323.708 1.123 5 1 4 81.06 0.4 0.84 1847538 11535688
322.123 1.15 4 1 5 81.06 0.455 0.825 261361485 36047659
322.123 1.15 4 1 5 81.06 0.455 0.825 261361487 36047659
322.123 1.15 4 1 5 81.06 0.455 0.825 261508741 36047659
301.339 1.101 5 0 5 71.52 0.692 0.711 261361485 96031865
301.339 1.101 5 0 5 71.52 0.692 0.711 261361487 96031865
301.339 1.101 5 0 5 71.52 0.692 0.711 261508741 96031865
407.018 1.196 6 1 5 106.09 0.273 0.736 100007658 91301665
303.29 1.141 5 0 4 80.23 0.545 0.779 95630789 1709779
307.253 1.191 5 0 4 80.23 0.5 0.781 22011090 70227078
303.29 1.107 5 1 4 89.02 0.545 0.842 95630789 96098497
303.721 1.133 4 1 6 81.06 0.5 0.799 48623098 104570448
303.721 1.133 4 1 6 81.06 0.5 0.799 48623098 104570452
303.721 1.133 4 1 6 81.06 0.5 0.799 48623102 104570448
303.721 1.133 4 1 6 81.06 0.5 0.799 48623102 104570452
301.339 1.101 5 0 5 71.52 0.692 0.711 33961411 675007582
301.339 1.101 5 0 5 71.52 0.692 0.711 33961411 675007583
301.339 1.101 5 0 5 71.52 0.692 0.711 33961412 675007582
301.339 1.101 5 0 5 71.52 0.692 0.711 33961412 675007583
304.368 0.101 5 1 4 100.62 0.75 0.742 95635153 4793424
304.368 0.101 5 1 4 100.62 0.75 0.742 95635153 4793428
304.368 0.101 5 1 4 100.62 0.75 0.742 901313 4793424
304.368 0.101 5 1 4 100.62 0.75 0.742 901313 4793428
355.095 0.125 6 1 6 103.18 0.444 0.728 1847538 98213448
309.29 0.192 5 1 5 97.38 0.545 0.731 224562587 4135380
309.29 0.192 5 1 5 97.38 0.545 0.731 224562587 4135381
346.181 0.181 5 1 5 88.07 0.667 0.718 23583873 30678695
346.181 0.181 5 1 5 88.07 0.667 0.718 23583873 30678698
363.189 0.104 6 1 5 110.27 0.273 0.744 52789342 65179
363.189 0.104 6 1 5 110.27 0.273 0.744 52789342 71433
363.189 0.104 6 1 5 110.27 0.273 0.744 52789342 151257
304.368 0.102 5 1 4 100.62 0.75 0.743 52789342 3886443
304.368 0.101 5 1 5 100.62 0.75 0.726 5977893 4110726
304.368 0.101 5 1 5 100.62 0.75 0.726 5977893 4110727
324.095 0.122 5 1 5 98.13 0.3 0.776 1605456 3464823
340.133 0.126 5 1 5 109.03 0.25 0.766 3880842 8183971
300.702 0.161 6 1 6 103.18 0.545 0.751 39169788 242522179
300.702 0.161 6 1 6 103.18 0.545 0.751 39169788 824493036
307.343 0.161 5 1 6 97.38 0.75 0.705 33961411 96532048
307.343 0.161 5 1 6 97.38 0.75 0.705 33961412 96532048
304.278 0.162 6 0 4 85.16 0.5 0.737 1847538 1436713
304.368 0.101 5 1 5 100.62 0.75 0.726 52789342 393613
301.32 0.157 6 1 5 110.52 0.417 0.775 52789342 400038
321.42 0.166 6 1 5 97.38 0.75 0.725 52789342 575415002
321.42 0.166 6 1 5 97.38 0.75 0.725 52789342 575415003
307.343 0.163 5 1 6 97.38 0.75 0.705 1605456 96532070
306.681 0.109 6 1 6 103.18 0.5 0.748 33961411 824493036
306.681 0.109 6 1 6 103.18 0.5 0.748 33961412 824493036
306.681 0.109 6 1 6 103.18 0.5 0.748 33961411 242522179
306.681 0.109 6 1 6 103.18 0.5 0.748 33961412 242522179