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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
322.411 2.974 4 0 4 67.34 0.286 0.812 391991 1000069
371.212 2.96 5 0 4 80.48 0.231 0.772 391991 5509851
322.411 2.974 4 0 4 67.34 0.286 0.812 391991 1002499
301.367 2.993 3 0 4 54.45 0.188 0.816 391991 5525933
307.415 2.958 3 0 5 54.45 0.562 0.786 391991 12975384
322.773 2.949 4 0 4 67.34 0.143 0.812 391991 172025
362.17 2.972 3 0 5 54.45 0.357 0.757 391991 225448640
307.415 2.985 3 0 3 54.45 0.562 0.807 391991 4195948
307.415 2.958 3 0 6 54.45 0.562 0.759 391991 32675803
350.168 2.945 4 1 4 76.38 0.133 0.861 391991 266228
307.777 2.974 3 0 5 54.45 0.438 0.786 391991 21310660
325.352 2.906 4 0 5 54.45 0.769 0.729 391991 40088753
307.415 2.958 3 0 6 54.45 0.562 0.759 391991 32722019
307.415 2.962 3 1 5 63.24 0.562 0.851 391991 337227
310.419 2.933 4 0 6 67.34 0.6 0.758 391991 40092989
310.419 2.931 4 0 5 67.34 0.6 0.784 391991 32924008
304.371 2.935 4 0 5 67.34 0.333 0.796 391991 97539
421.085 2.911 4 1 6 72.47 0.357 0.718 95635153 142668
352.228 2.965 3 0 3 54.45 0.438 0.786 95635153 98213592
307.777 2.974 3 0 5 54.45 0.438 0.786 391991 32975440
308.403 2.952 4 0 6 67.34 0.6 0.758 95635153 3549666
372.284 2.955 4 0 6 54.45 0.4 0.721 391991 225689871
321.682 2.984 3 1 4 63.24 0.308 0.867 95635153 4389576
308.403 2.952 4 0 5 67.34 0.6 0.784 95635153 53953
355.232 2.981 4 0 4 67.34 0.467 0.779 95635153 6906164
321.682 2.984 3 1 4 63.24 0.308 0.867 95635153 2382048
321.682 2.984 3 1 4 63.24 0.308 0.867 95635153 2382124
356.216 2.956 4 0 6 63.68 0.4 0.736 95635153 72221363
352.228 2.965 3 0 3 54.45 0.438 0.786 95635153 218136309
352.228 2.965 3 0 3 54.45 0.438 0.786 95635153 218136579
352.228 2.965 3 0 3 54.45 0.438 0.786 95635153 218136877
307.415 2.985 3 0 5 54.45 0.562 0.786 95635153 32668071
311.74 2.98 3 0 5 54.45 0.4 0.786 95635153 268318384
311.74 2.98 3 0 5 54.45 0.4 0.786 95635153 12973027
312.391 2.909 5 0 4 76.57 0.571 0.799 95635153 1052090
307.415 2.985 3 0 6 54.45 0.562 0.759 95635153 32720089
325.352 2.906 4 0 6 54.45 0.769 0.705 95635153 48098842
388.268 2.905 5 0 5 80.23 0.25 0.736 95635153 30611585
304.371 2.935 4 0 5 67.34 0.333 0.796 95635153 97535
307.777 2.974 3 0 6 54.45 0.438 0.759 95635153 21310651
309.749 2.903 4 0 4 63.68 0.4 0.802 95635153 72417688
309.749 2.903 4 0 4 63.68 0.4 0.802 95635153 72417689
421.085 2.991 4 1 6 72.47 0.357 0.718 95635153 3515733
421.085 2.991 4 1 6 72.47 0.357 0.718 95635153 3515735
307.415 2.983 3 0 4 54.45 0.562 0.804 895089 54872
322.773 2.949 4 0 4 67.34 0.143 0.812 895089 60374
329.34 2.982 5 0 5 63.68 0.75 0.726 895089 71792902
342.829 2.939 4 0 5 67.34 0.231 0.783 895089 8736106
372.284 2.955 4 0 6 54.45 0.4 0.721 895089 90225236
322.411 2.974 4 0 4 67.34 0.286 0.812 895089 1000069
371.212 2.96 5 0 4 80.48 0.231 0.772 895089 5509851
322.773 2.949 4 0 4 67.34 0.143 0.812 895089 172025
322.411 2.974 4 0 4 67.34 0.286 0.812 895089 1002499
301.367 2.993 3 0 4 54.45 0.188 0.816 895089 5525933
307.415 2.958 3 0 6 54.45 0.562 0.759 895089 32675803
350.168 2.945 4 1 4 76.38 0.133 0.861 895089 266228
307.415 2.985 3 0 3 54.45 0.562 0.807 895089 4195948
304.371 2.935 4 0 5 67.34 0.333 0.796 895089 97539
307.415 2.958 3 0 6 54.45 0.562 0.759 895089 32722019
307.415 2.962 3 1 5 63.24 0.562 0.851 895089 337227
421.085 2.911 4 1 6 72.47 0.357 0.718 901313 142668
307.415 2.958 3 0 5 54.45 0.562 0.786 895089 12975384
325.352 2.906 4 0 5 54.45 0.769 0.729 895089 40088753
352.228 2.965 3 0 3 54.45 0.438 0.786 901313 98213592
307.777 2.974 3 0 5 54.45 0.438 0.786 895089 21310660
310.419 2.933 4 0 6 67.34 0.6 0.758 895089 40092989
308.403 2.952 4 0 5 67.34 0.6 0.784 901313 53953
308.403 2.952 4 0 6 67.34 0.6 0.758 901313 3549666
310.419 2.931 4 0 5 67.34 0.6 0.784 895089 32924008
321.682 2.984 3 1 4 63.24 0.308 0.867 901313 2382048
321.682 2.984 3 1 4 63.24 0.308 0.867 901313 2382124
321.682 2.984 3 1 4 63.24 0.308 0.867 901313 4389576
307.777 2.974 3 0 5 54.45 0.438 0.786 895089 32975440
362.17 2.972 3 0 5 54.45 0.357 0.757 895089 225448640
307.415 2.985 3 0 5 54.45 0.562 0.786 901313 32668071
356.216 2.956 4 0 6 63.68 0.4 0.736 901313 72221363
307.415 2.985 3 0 6 54.45 0.562 0.759 901313 32720089
304.371 2.935 4 0 5 67.34 0.333 0.796 901313 97535
355.232 2.981 4 0 4 67.34 0.467 0.779 901313 6906164
311.74 2.98 3 0 5 54.45 0.4 0.786 901313 268318384
388.268 2.905 5 0 5 80.23 0.25 0.736 901313 30611585
312.391 2.909 5 0 4 76.57 0.571 0.799 901313 1052090
352.228 2.965 3 0 3 54.45 0.438 0.786 901313 218136309
352.228 2.965 3 0 3 54.45 0.438 0.786 901313 218136579
352.228 2.965 3 0 3 54.45 0.438 0.786 901313 218136877
311.74 2.98 3 0 5 54.45 0.4 0.786 901313 12973027
325.352 2.906 4 0 6 54.45 0.769 0.705 901313 48098842
309.749 2.903 4 0 4 63.68 0.4 0.802 901313 72417688
309.749 2.903 4 0 4 63.68 0.4 0.802 901313 72417689
421.085 2.991 4 1 6 72.47 0.357 0.718 901313 3515733
421.085 2.991 4 1 6 72.47 0.357 0.718 901313 3515735
372.284 2.955 4 0 6 54.45 0.4 0.721 895089 225689871
307.777 2.974 3 0 6 54.45 0.438 0.759 901313 21310651
313.463 2.946 4 1 7 63.24 0.812 0.734 95635153 108328157
313.463 2.946 4 1 7 63.24 0.812 0.734 95635153 108328162
309.793 2.921 3 1 7 63.24 0.438 0.788 144978395 1670545
310.419 2.935 4 0 4 67.34 0.6 0.802 895089 413626
309.793 2.921 3 1 6 63.24 0.438 0.822 144978395 5501038
313.463 2.946 4 1 7 63.24 0.812 0.734 901313 108328157
313.463 2.946 4 1 7 63.24 0.812 0.734 901313 108328162