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
307.777 2.627 3 0 5 54.45 0.438 0.786 78691566 13755858
307.777 2.627 3 0 5 54.45 0.438 0.786 78691566 13755859
307.777 2.627 3 0 4 54.45 0.438 0.804 78691566 13755860
307.777 2.627 3 0 6 54.45 0.438 0.759 391991 449723
307.415 2.663 4 0 7 54.45 0.438 0.727 391991 449983
307.415 2.663 4 0 7 54.45 0.438 0.727 391991 449984
309.284 2.682 4 0 6 63.68 0.769 0.708 901313 82416869
309.284 2.682 4 0 6 63.68 0.769 0.708 901313 82416871
311.765 2.61 4 1 6 72.47 0.4 0.82 1695424 5734118
307.777 2.627 3 0 6 54.45 0.438 0.759 895089 449723
307.415 2.663 4 0 7 54.45 0.438 0.727 895089 449983
307.415 2.663 4 0 7 54.45 0.438 0.727 895089 449984
305.296 2.606 3 0 4 54.45 0.786 0.75 22011090 586810
307.777 2.627 3 0 5 54.45 0.438 0.786 78691566 70186710
373.59 2.7 5 0 5 91.38 0.385 0.74 3880842 95094152
315.703 2.696 3 0 5 54.45 0.357 0.785 1847538 5679000
315.703 2.696 3 0 5 54.45 0.357 0.785 1847538 5894278
313.712 2.614 4 0 4 63.68 0.357 0.802 261361485 71774141
311.407 2.696 4 0 6 70.58 0.571 0.757 391991 43160041
311.407 2.696 4 0 6 70.58 0.571 0.757 391991 43160043
308.403 2.664 4 0 4 67.34 0.6 0.802 391991 126450
304.327 2.654 5 0 4 76.57 0.143 0.812 391991 134806
313.712 2.614 4 0 4 63.68 0.357 0.802 261361487 71774141
309.362 2.684 4 0 4 54.45 0.4 0.802 95635153 128943
309.362 2.684 4 0 4 54.45 0.4 0.802 95635153 128945
309.362 2.684 4 0 4 54.45 0.4 0.802 95635153 128948
309.362 2.684 4 0 4 54.45 0.4 0.802 95635153 128951
305.296 2.606 3 0 4 54.45 0.786 0.75 1680558 5382452
311.407 2.696 4 0 6 70.58 0.571 0.757 895089 43160041
311.407 2.696 4 0 6 70.58 0.571 0.757 895089 43160043
308.403 2.664 4 0 4 67.34 0.6 0.802 895089 126450
304.327 2.654 5 0 4 76.57 0.143 0.812 895089 134806
309.362 2.684 4 0 4 54.45 0.4 0.802 901313 128943
309.362 2.684 4 0 4 54.45 0.4 0.802 901313 128945
309.362 2.684 4 0 4 54.45 0.4 0.802 901313 128948
309.362 2.684 4 0 4 54.45 0.4 0.802 901313 128951
313.712 2.614 4 0 4 63.68 0.357 0.802 261508741 71774141
330.337 2.602 4 0 5 67.34 0.167 0.79 1847538 39652
376.634 2.697 4 0 6 63.68 0.357 0.716 95938153 616116
301.264 2.673 3 0 4 54.45 0.357 0.803 391991 58872503
356.216 2.646 4 1 6 72.47 0.4 0.796 95635153 57339180
318.345 2.663 4 0 6 67.34 0.538 0.756 224562587 30517
318.345 2.663 4 0 6 67.34 0.538 0.756 224562587 30518
313.419 2.625 5 0 5 63.68 0.8 0.73 39169788 389944
313.419 2.625 5 0 5 63.68 0.8 0.73 39169788 389945
313.419 2.625 5 0 5 63.68 0.8 0.73 39169788 389946
313.419 2.625 5 0 5 63.68 0.8 0.73 39169788 389947
331.821 2.632 4 0 7 63.68 0.5 0.72 95938153 33027030
308.403 2.655 4 0 6 67.34 0.6 0.758 95635153 227154237
301.264 2.673 3 0 4 54.45 0.357 0.803 895089 58872503
364.142 2.628 4 0 5 63.68 0.308 0.754 391991 85396990
356.216 2.646 4 1 6 72.47 0.4 0.796 901313 57339180
364.142 2.676 4 1 6 72.47 0.308 0.788 95635153 85396987
364.142 2.676 4 1 6 72.47 0.308 0.788 95635153 85397028
313.419 2.626 5 0 4 63.68 0.8 0.747 8700377 406243
308.403 2.655 4 0 6 67.34 0.6 0.758 901313 227154237
364.142 2.628 4 0 5 63.68 0.308 0.754 895089 85396990
311.447 2.653 4 0 6 54.45 0.812 0.708 39169788 33028706
311.447 2.653 4 0 6 54.45 0.812 0.708 39169788 33028707
311.447 2.653 4 0 6 54.45 0.812 0.708 39169788 33028708
311.447 2.653 4 0 6 54.45 0.812 0.708 39169788 33028709
311.447 2.653 4 0 6 54.45 0.812 0.708 39169788 33029083
356.216 2.62 4 1 8 72.47 0.4 0.727 2512481 5867727
364.142 2.676 4 1 6 72.47 0.308 0.788 901313 85396987
364.142 2.676 4 1 6 72.47 0.308 0.788 901313 85397028
305.296 2.607 3 0 2 54.45 0.786 0.737 22011090 42384347
313.419 2.626 5 0 4 63.68 0.8 0.747 8700378 406243
308.765 2.613 4 0 5 67.34 0.467 0.784 62268620 89212320
312.366 2.642 4 0 5 67.34 0.571 0.784 15446059 95629709
356.216 2.672 4 0 5 63.68 0.4 0.761 1690966 65337005
374.593 2.628 3 0 4 54.45 0.214 0.761 62608629 94568701
359.195 2.635 4 1 4 76.13 0.429 0.839 1577660 95616371
310.781 2.695 4 1 4 76.13 0.467 0.867 1577660 95829562
308.765 2.613 4 0 4 67.34 0.467 0.802 67799112 89212320
331.821 2.632 4 0 7 63.68 0.5 0.72 1690966 13331986
309.284 2.68 4 0 2 63.68 0.769 0.736 22011090 5064382
309.284 2.68 4 0 2 63.68 0.769 0.736 22011090 5064383
309.284 2.68 4 0 2 63.68 0.769 0.736 22011090 5064384
309.284 2.68 4 0 2 63.68 0.769 0.736 22011090 5064385
330.167 2.628 4 1 5 72.47 0.357 0.843 39169788 8734433
322.411 2.676 4 0 6 67.34 0.286 0.767 95635153 7655096
311.765 2.61 4 1 4 72.47 0.4 0.868 2584405 5734118
305.296 2.606 3 0 5 54.45 0.786 0.734 2518220 5382452
322.411 2.676 4 0 6 67.34 0.286 0.767 901313 7655096
311.378 2.63 4 1 6 63.24 0.4 0.82 391991 45090879
311.378 2.63 4 1 6 63.24 0.4 0.82 391991 45090881
311.378 2.63 4 1 6 63.24 0.4 0.82 391991 45090884
311.378 2.63 4 1 6 63.24 0.4 0.82 391991 45090886
301.289 2.661 4 0 4 67.59 0.5 0.802 224562587 573965
376.634 2.697 4 0 6 63.68 0.357 0.716 2518222 5392408
313.419 2.625 5 0 4 63.68 0.8 0.747 34540399 71788840
301.333 2.699 3 0 5 54.45 0.8 0.734 224562587 586810
305.296 2.606 3 0 5 54.45 0.786 0.734 86980750 952985058
315.341 2.628 3 0 6 54.45 0.5 0.758 1847538 376645
376.634 2.697 4 0 6 63.68 0.357 0.716 95938153 23099365
313.419 2.625 5 0 4 63.68 0.8 0.747 35633021 71788840
362.17 2.639 3 1 7 63.24 0.357 0.759 1847538 394907
311.378 2.63 4 1 6 63.24 0.4 0.82 895089 45090879
311.378 2.63 4 1 6 63.24 0.4 0.82 895089 45090881
311.378 2.63 4 1 6 63.24 0.4 0.82 895089 45090884