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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
337.17 2.102 4 0 4 67.34 0.4 0.789 33961411 91352060
337.17 2.102 4 0 4 67.34 0.4 0.789 33961412 91352060
344.495 2.176 4 1 4 76.38 0.222 0.849 1847538 96509865
312.163 2.175 3 1 4 63.24 0.308 0.867 391991 82094884
312.163 2.175 3 1 4 63.24 0.308 0.867 391991 82094885
312.163 2.175 3 1 4 63.24 0.308 0.867 895089 82094884
312.163 2.175 3 1 4 63.24 0.308 0.867 895089 82094885
399.06 2.135 4 1 5 72.47 0.3 0.771 95938153 33029045
312.163 2.175 3 1 4 63.24 0.308 0.867 391991 83409194
312.163 2.175 3 1 4 63.24 0.308 0.867 391991 83409198
312.163 2.175 3 1 4 63.24 0.308 0.867 895089 83409194
312.163 2.175 3 1 4 63.24 0.308 0.867 895089 83409198
316.126 2.132 3 1 3 63.24 0.25 0.869 391991 116941846
316.126 2.132 3 1 3 63.24 0.25 0.869 895089 116941846
333.207 2.167 4 1 5 76.13 0.455 0.838 1695424 40448313
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 43578615
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 43578615
333.207 2.167 4 1 3 76.13 0.455 0.86 2584405 40448313
333.207 2.167 4 1 5 76.13 0.455 0.838 39434892 40448313
333.207 2.167 4 1 5 76.13 0.455 0.838 39434893 40448313
333.569 2.123 4 1 4 76.13 0.273 0.856 95635153 306706267
333.569 2.123 4 1 4 76.13 0.273 0.856 901313 306706267
331.191 2.147 4 0 4 67.34 0.455 0.793 5977893 51943903
312.149 2.169 3 1 5 63.24 0.3 0.848 1605456 395245
333.207 2.119 4 0 4 67.34 0.455 0.792 1690966 85210253
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 38537079
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 38537079
331.191 2.154 4 0 4 67.34 0.455 0.793 39169788 346058
399.06 2.135 4 1 5 72.47 0.3 0.771 95938153 72286791
314.135 2.152 4 0 4 67.59 0.417 0.799 391991 996262
314.135 2.152 4 0 4 67.59 0.417 0.799 895089 996262
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 75852451
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 75852452
316.126 2.132 3 1 3 63.24 0.25 0.869 391991 75915032
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 75852451
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 75852452
316.126 2.132 3 1 3 63.24 0.25 0.869 895089 75915032
333.207 2.167 4 1 5 76.13 0.455 0.838 1695424 59952324
333.207 2.167 4 1 3 76.13 0.455 0.86 2584405 59952324
314.179 2.173 3 0 3 54.45 0.615 0.75 15446059 141444264
333.207 2.167 4 1 5 76.13 0.455 0.838 39434892 59952324
333.207 2.167 4 1 5 76.13 0.455 0.838 39434893 59952324
337.17 2.102 4 0 4 67.34 0.4 0.789 33961411 346058
337.17 2.102 4 0 4 67.34 0.4 0.789 33961412 346058
314.179 2.173 3 0 4 54.45 0.615 0.747 66354414 141444264
331.191 2.154 4 0 4 67.34 0.455 0.793 391991 37387403
331.191 2.154 4 0 4 67.34 0.455 0.793 895089 37387403
333.569 2.123 4 1 4 76.13 0.273 0.856 95635153 142701413
333.569 2.123 4 1 4 76.13 0.273 0.856 901313 142701413
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 19436095
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 19441736
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 19436095
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 19441736
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 9494829
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 9494829
330.1 2.182 3 0 5 54.45 0.5 0.726 95635153 1673696
330.1 2.182 3 0 5 54.45 0.5 0.726 901313 1673696
316.126 2.166 3 0 3 54.45 0.25 0.803 391991 16159547
316.126 2.166 3 0 3 54.45 0.25 0.803 895089 16159547
330.1 2.182 3 0 5 54.45 0.5 0.726 51943786 1668959
314.179 2.173 3 0 3 54.45 0.615 0.75 15446059 210972356
314.179 2.173 3 0 4 54.45 0.615 0.747 66354414 210972356
316.151 1.02 4 0 3 63.68 0.583 0.729 2527671 94568701
316.155 1.048 4 1 6 81.06 0.455 0.795 5977893 33414690
315.123 1.088 5 1 4 85.36 0.273 0.841 391991 63110925
315.123 1.088 5 1 4 85.36 0.273 0.841 895089 63110925
316.151 1.02 4 0 3 63.68 0.583 0.729 75086363 94568701
316.151 1.02 4 0 3 63.68 0.583 0.729 75086365 94568701
318.102 1.047 4 1 3 81.06 0.4 0.845 261361485 33807715
318.102 1.047 4 1 3 81.06 0.4 0.845 261361487 33807715
318.102 1.047 4 1 3 81.06 0.4 0.845 261508741 33807715
315.123 1.088 5 1 4 85.36 0.273 0.841 391991 875341881
315.123 1.088 5 1 4 85.36 0.273 0.841 895089 875341881
316.155 1.048 4 1 6 81.06 0.455 0.795 95635153 252499384
316.155 1.048 4 1 6 81.06 0.455 0.795 901313 252499384
319.086 1.011 5 1 4 89.27 0.4 0.837 261361485 95932995
319.086 1.011 5 1 4 89.27 0.4 0.837 261361487 95932995
319.086 1.011 5 1 4 89.27 0.4 0.837 261508741 95932995
316.155 1.054 4 1 4 81.06 0.455 0.842 1690966 75847560
315.123 1.088 5 1 4 85.36 0.273 0.841 391991 79006855
315.123 1.088 5 1 4 85.36 0.273 0.841 895089 79006855
318.102 1.047 5 0 4 80.23 0.3 0.775 1605456 38537751
316.151 1.02 4 0 3 63.68 0.583 0.729 8700377 141444264
316.151 1.02 4 0 3 63.68 0.583 0.729 8700378 141444264
331.151 1.053 6 0 4 104.02 0.333 0.764 3880842 1418476
316.155 1.048 4 1 6 81.06 0.455 0.795 95635153 34925228
316.155 1.048 4 1 6 81.06 0.455 0.795 901313 34925228
316.155 1.054 4 1 4 81.06 0.455 0.842 1690966 143437123
315.123 1.088 5 1 4 85.36 0.273 0.841 391991 91366370
315.123 1.088 5 1 4 85.36 0.273 0.841 895089 91366370
316.151 1.02 4 0 3 63.68 0.583 0.729 8700377 210972356
316.151 1.02 4 0 3 63.68 0.583 0.729 8700378 210972356
332.581 2.728 3 1 4 63.24 0.25 0.862 95635153 39222363
332.581 2.728 3 1 4 63.24 0.25 0.862 95635153 20154671
332.581 2.728 3 1 4 63.24 0.25 0.862 95635153 34469303
332.581 2.728 3 1 4 63.24 0.25 0.862 901313 39222363
332.581 2.728 3 1 4 63.24 0.25 0.862 901313 34469303
332.581 2.728 3 1 4 63.24 0.25 0.862 901313 20154671
332.581 2.728 3 1 4 63.24 0.25 0.862 95635153 65336997
332.581 2.728 3 1 4 63.24 0.25 0.862 95635153 28278231