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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
350.209 2.817 3 0 5 54.45 0.417 0.768 33961411 13324264
350.209 2.817 3 0 5 54.45 0.417 0.768 33961412 13324264
330.222 2.81 3 0 6 54.45 0.643 0.704 2563425 210972356
350.209 2.818 3 0 6 54.45 0.417 0.742 1605456 13322883
350.209 2.817 3 0 5 54.45 0.417 0.768 1605456 13322885
346.158 1.099 5 0 2 88.59 0.182 0.748 391991 4320758
346.158 1.099 5 0 2 88.59 0.182 0.748 895089 4320758
340.055 1.017 5 1 3 89.02 0.222 0.83 22011090 26460123
329.15 1.048 5 0 5 76.57 0.333 0.755 95938153 26522766
329.15 1.015 5 1 5 85.36 0.333 0.815 95938153 90411429
301.345 1.034 5 0 3 88.59 0.364 0.778 1690966 2385406
336.092 1.062 5 0 4 80.23 0.3 0.768 1847538 217489241
329.15 1.096 5 1 6 85.36 0.333 0.79 2518222 65179
329.15 1.096 5 1 6 85.36 0.333 0.79 2518222 71433
329.15 1.096 5 1 6 85.36 0.333 0.79 2518222 151257
305.743 1.067 6 0 6 89.46 0.5 0.73 2518222 4499525
329.15 1.096 5 1 6 85.36 0.333 0.79 33506595 65179
329.15 1.096 5 1 6 85.36 0.333 0.79 33506595 71433
329.15 1.096 5 1 6 85.36 0.333 0.79 33506595 151257
305.743 1.067 6 0 6 89.46 0.5 0.73 33506595 4499525
328.166 1.048 4 1 5 81.06 0.5 0.819 34540399 33414690
328.166 1.048 4 1 5 81.06 0.5 0.819 35633021 33414690
329.15 1.095 5 1 5 85.36 0.333 0.818 86590499 65179
329.15 1.095 5 1 5 85.36 0.333 0.818 86590499 71433
329.15 1.095 5 1 5 85.36 0.333 0.818 86590500 65179
329.15 1.095 5 1 5 85.36 0.333 0.818 86590500 71433
301.751 1.069 4 1 5 80.31 0.25 0.825 4013031 8034818
329.15 1.095 5 1 5 85.36 0.333 0.818 86590499 151257
301.751 1.069 4 1 5 80.31 0.25 0.825 4013032 8034818
329.15 1.095 5 1 5 85.36 0.333 0.818 86590500 151257
327.134 1.039 5 1 5 93.2 0.25 0.816 100007658 65179
327.134 1.039 5 1 5 93.2 0.25 0.816 100007658 71433
305.743 1.065 6 0 5 89.46 0.5 0.756 86590499 4499525
305.743 1.065 6 0 5 89.46 0.5 0.756 86590500 4499525
327.134 1.039 5 1 5 93.2 0.25 0.816 100007658 151257
328.166 1.048 4 1 6 81.06 0.5 0.792 71619082 33414690
303.727 1.009 6 0 5 97.3 0.4 0.753 100007658 4499525
345.071 1.038 4 1 4 84.83 0.556 0.772 51943786 30678695
345.071 1.038 4 1 4 84.83 0.556 0.772 51943786 30678698
340.055 1.017 5 1 3 89.02 0.222 0.83 22011090 95709439
340.055 1.017 5 1 3 89.02 0.222 0.83 22011090 95709456
329.15 1.015 5 1 5 85.36 0.333 0.815 95938153 140908291
329.15 1.015 5 1 5 85.36 0.333 0.815 95938153 95495969
329.15 1.048 5 0 5 76.57 0.333 0.755 95938153 95775789
340.055 1.017 5 1 3 89.02 0.222 0.83 22011090 85345258
336.092 1.062 5 0 4 80.23 0.3 0.768 1847538 95709436
347.19 1.036 5 0 4 76.57 0.455 0.761 95938153 237979396
347.19 1.036 5 0 4 76.57 0.455 0.761 95938153 51943901
336.092 1.062 5 0 4 80.23 0.3 0.768 1847538 114333144
310.347 1.08 5 1 5 75.6 0.6 0.769 224562587 8554415
302.739 1.049 5 1 4 85.36 0.455 0.84 8700377 42384187
302.739 1.049 5 1 4 85.36 0.455 0.84 8700378 42384187
302.739 1.049 5 1 4 85.36 0.455 0.84 8700377 114408078
302.739 1.049 5 1 4 85.36 0.455 0.84 8700378 114408078
333.113 1.038 5 1 5 85.36 0.273 0.814 1605456 63110925
329.15 1.015 5 1 5 85.36 0.333 0.815 95938153 79091940
306.105 1.004 5 1 3 98.13 0.3 0.84 95635153 1383094
306.105 1.004 5 1 3 98.13 0.3 0.84 901313 1383094
310.112 1.07 4 1 5 81.06 0.4 0.825 1605456 40162836
338.108 1.074 4 1 5 81.06 0.4 0.815 1847538 38074813
338.108 1.074 4 1 5 81.06 0.4 0.815 1847538 38074814
328.166 1.048 4 1 6 81.06 0.5 0.792 39169788 252499384
329.15 1.096 5 1 6 85.36 0.333 0.79 2518222 72206805
329.15 1.096 5 1 6 85.36 0.333 0.79 33506595 72206805
329.15 1.096 5 1 6 85.36 0.333 0.79 2518222 14982306
329.194 1.079 4 0 4 57.69 0.615 0.724 23583873 141444264
338.108 1.053 4 1 4 81.06 0.4 0.833 224562587 75847560
340.055 1.017 5 1 3 89.02 0.222 0.83 22011090 98181184
329.15 1.096 5 1 6 85.36 0.333 0.79 33506595 14982306
305.356 1.078 6 0 6 80.23 0.5 0.732 33961411 58434782
305.356 1.078 6 0 6 80.23 0.5 0.732 33961412 58434782
329.15 1.095 5 1 5 85.36 0.333 0.818 86590499 72206805
329.15 1.095 5 1 5 85.36 0.333 0.818 86590500 72206805
327.134 1.039 5 1 5 93.2 0.25 0.816 100007658 72206805
329.15 1.095 5 1 5 85.36 0.333 0.818 86590499 14982306
329.15 1.095 5 1 5 85.36 0.333 0.818 86590500 14982306
327.134 1.039 5 1 5 93.2 0.25 0.816 100007658 14982306
333.113 1.038 5 1 5 85.36 0.273 0.814 1605456 875341881
329.15 1.048 5 0 5 76.57 0.333 0.755 95938153 8699973
329.15 1.015 5 1 5 85.36 0.333 0.815 95938153 3881115
396.039 1.061 5 1 5 93.95 0.5 0.752 1690966 8296453
338.108 1.053 4 1 4 81.06 0.4 0.833 224562587 143437123
305.377 1.026 6 1 5 97.38 0.545 0.762 5977893 12175999
305.377 1.026 6 1 5 97.38 0.545 0.762 5977893 12176001
328.166 1.048 4 1 6 81.06 0.5 0.792 39169788 34925228
346.158 1.099 5 0 2 88.59 0.182 0.748 391991 2511568
346.158 1.099 5 0 2 88.59 0.182 0.748 895089 2511568
333.113 1.038 5 1 5 85.36 0.273 0.814 1605456 79006855
349.206 1.087 5 1 7 85.36 0.455 0.745 2518222 1671154
305.743 1.067 6 0 6 89.46 0.5 0.73 2518222 1759928
334.145 1.065 4 1 4 81.06 0.455 0.835 33961411 374328
334.145 1.065 4 1 4 81.06 0.455 0.835 33961412 374328
349.206 1.087 5 1 7 85.36 0.455 0.745 33506595 1671154
305.743 1.067 6 0 6 89.46 0.5 0.73 33506595 1759928
349.206 1.085 5 1 6 85.36 0.455 0.777 86590499 1671154
305.743 1.065 6 0 5 89.46 0.5 0.756 86590499 1759928
349.206 1.085 5 1 6 85.36 0.455 0.777 86590500 1671154
305.743 1.065 6 0 5 89.46 0.5 0.756 86590500 1759928
347.19 1.029 5 1 6 93.2 0.364 0.776 100007658 1671154
303.727 1.009 6 0 5 97.3 0.4 0.753 100007658 1759928