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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
306.087 1.616 4 1 4 76.38 0.3 0.858 33961411 1664804
306.087 1.616 4 1 4 76.38 0.3 0.858 33961412 1664804
306.087 1.616 4 1 4 76.38 0.3 0.858 33961411 34500707
306.087 1.616 4 1 4 76.38 0.3 0.858 33961412 34500707
302.099 1.634 3 1 4 63.24 0.182 0.86 1605456 71498
300.152 1.639 3 0 3 54.45 0.583 0.745 575423925 94568701
302.099 1.634 3 1 4 63.24 0.182 0.86 1605456 393845
315.148 1.64 4 1 4 87.03 0.2 0.856 3880842 71773534
315.148 1.64 4 1 4 87.03 0.2 0.856 3880842 109585
300.108 1.668 4 1 4 76.38 0.364 0.858 39169788 72284351
310.094 1.639 3 0 3 54.45 0.5 0.745 224562587 141444264
306.087 1.616 4 1 4 76.38 0.3 0.858 33961411 72284351
306.087 1.616 4 1 4 76.38 0.3 0.858 33961412 72284351
302.099 1.634 3 1 4 63.24 0.182 0.86 1605456 406945
315.148 1.64 4 1 4 87.03 0.2 0.856 3880842 19094402
315.148 1.64 4 1 4 87.03 0.2 0.856 3880842 37390049
310.094 1.639 3 0 3 54.45 0.5 0.745 224562587 210972356
315.148 1.64 4 1 4 87.03 0.2 0.856 3880842 2750706
318.192 2.526 3 1 5 63.24 0.364 0.849 5977893 71773534
318.192 2.526 3 1 5 63.24 0.364 0.849 5977893 109585
318.192 2.526 3 1 5 63.24 0.364 0.849 5977893 37390049
318.192 2.526 3 1 5 63.24 0.364 0.849 5977893 19094402
318.192 2.526 3 1 5 63.24 0.364 0.849 5977893 2750706
321.152 0.768 5 1 5 85.36 0.333 0.81 95938153 95093320
305.128 0.742 4 1 4 84.83 0.6 0.776 1690966 30678695
305.128 0.742 4 1 4 84.83 0.6 0.776 1690966 30678698
302.124 0.772 4 0 3 63.68 0.545 0.723 8700379 94568701
302.124 0.772 4 0 3 63.68 0.545 0.723 8700380 94568701
321.152 0.768 5 1 5 85.36 0.333 0.81 95938153 40448313
321.152 0.768 5 1 5 85.36 0.333 0.81 95938153 59952324
302.128 0.727 4 1 3 81.06 0.4 0.835 391991 374328
302.128 0.727 4 1 3 81.06 0.4 0.835 895089 374328
302.128 0.727 4 1 3 81.06 0.4 0.835 391991 2743519
302.128 0.727 4 1 3 81.06 0.4 0.835 895089 2743519
303.087 1.029 4 1 4 76.13 0.2 0.843 1605456 65179
303.087 1.029 4 1 4 76.13 0.2 0.843 1605456 71433
303.087 1.029 4 1 4 76.13 0.2 0.843 1605456 151257
316.136 1.035 5 1 4 99.92 0.222 0.836 3880842 95093320
300.112 1.099 4 1 3 81.06 0.4 0.848 39169788 33807715
306.091 1.047 4 1 3 81.06 0.333 0.846 33961411 33807715
306.091 1.047 4 1 3 81.06 0.333 0.846 33961412 33807715
316.136 1.035 5 1 4 99.92 0.222 0.836 3880842 40448313
300.112 1.098 5 0 3 80.23 0.3 0.781 391991 38537751
300.112 1.098 5 0 3 80.23 0.3 0.781 895089 38537751
301.096 1.063 5 1 4 89.27 0.4 0.84 39169788 95932995
304.14 1.02 4 0 5 63.68 0.545 0.711 2518222 141444264
304.14 1.02 4 0 5 63.68 0.545 0.711 33506595 141444264
307.075 1.011 5 1 4 89.27 0.333 0.839 33961411 95932995
304.14 1.018 4 0 4 63.68 0.545 0.727 86590499 141444264
307.075 1.011 5 1 4 89.27 0.333 0.839 33961412 95932995
304.14 1.018 4 0 4 63.68 0.545 0.727 86590500 141444264
303.087 1.029 4 1 4 76.13 0.2 0.843 1605456 72206805
303.087 1.029 4 1 4 76.13 0.2 0.843 1605456 14982306
316.136 1.035 5 1 4 99.92 0.222 0.836 3880842 59952324
323.143 1.02 4 1 5 76.13 0.333 0.821 1605456 1671154
304.14 1.02 4 0 5 63.68 0.545 0.711 2518222 210972356
304.14 1.02 4 0 5 63.68 0.545 0.711 33506595 210972356
304.14 1.018 4 0 4 63.68 0.545 0.727 86590499 210972356
304.14 1.018 4 0 4 63.68 0.545 0.727 86590500 210972356
302.128 0.61 4 0 4 72.27 0.4 0.764 391991 95094181
302.128 0.658 4 1 5 81.06 0.4 0.81 95635153 33414690
302.128 0.658 4 1 5 81.06 0.4 0.81 901313 33414690
302.128 0.61 4 0 4 72.27 0.4 0.764 895089 95094181
302.124 0.63 4 0 3 63.68 0.545 0.717 8700377 94568701
302.124 0.63 4 0 3 63.68 0.545 0.717 8700378 94568701
302.128 0.61 4 0 4 72.27 0.4 0.764 391991 37996124
302.128 0.61 4 0 4 72.27 0.4 0.764 895089 37996124
302.128 0.658 4 1 5 81.06 0.4 0.81 391991 252499384
302.128 0.658 4 1 5 81.06 0.4 0.81 895089 252499384
300.112 0.607 4 0 2 72.27 0.4 0.75 391991 616582112
300.112 0.607 4 0 2 72.27 0.4 0.75 895089 616582112
302.128 0.658 4 1 5 81.06 0.4 0.81 391991 34925228
302.128 0.658 4 1 5 81.06 0.4 0.81 895089 34925228
318.192 2.478 3 0 4 54.45 0.364 0.802 391991 47706596
363.005 2.447 3 1 3 63.24 0.182 0.84 391991 2567861
318.192 2.478 3 0 4 54.45 0.364 0.802 895089 47706596
363.005 2.447 3 1 3 63.24 0.182 0.84 895089 2567861
320.208 2.43 4 0 4 54.45 0.545 0.747 95635153 95628575
320.208 2.43 4 0 4 54.45 0.545 0.747 95635153 95628576
320.208 2.43 4 0 4 54.45 0.545 0.747 901313 95628575
320.208 2.43 4 0 4 54.45 0.545 0.747 901313 95628576
318.192 2.445 3 1 4 63.24 0.364 0.867 95635153 81557215
318.192 2.445 3 1 4 63.24 0.364 0.867 901313 81557215
363.005 2.447 3 1 3 63.24 0.182 0.84 391991 109923
363.005 2.447 3 1 3 63.24 0.182 0.84 895089 109923
318.192 2.478 3 0 4 54.45 0.364 0.802 95635153 306468718
318.192 2.478 3 0 4 54.45 0.364 0.802 901313 306468718
387.024 2.458 3 1 4 63.24 0.222 0.808 1605456 33029045
318.192 2.478 3 0 4 54.45 0.364 0.802 95635153 16576884
318.192 2.478 3 0 4 54.45 0.364 0.802 901313 16576884
318.192 2.478 3 0 4 54.45 0.364 0.802 391991 59703811
318.192 2.478 3 0 4 54.45 0.364 0.802 895089 59703811
363.005 2.447 3 1 3 63.24 0.182 0.84 391991 73638098
363.005 2.447 3 1 3 63.24 0.182 0.84 895089 73638098
387.024 2.458 3 1 4 63.24 0.222 0.808 1605456 72286791
363.005 2.447 3 1 3 63.24 0.182 0.84 391991 167698933
363.005 2.447 3 1 3 63.24 0.182 0.84 895089 167698933
318.192 2.478 3 0 4 54.45 0.364 0.802 391991 13324264
318.192 2.478 3 0 4 54.45 0.364 0.802 895089 13324264
306.091 0.217 4 1 5 81.06 0.333 0.789 1605456 33414690