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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
325.386 0.906 5 0 5 88.59 0.4 0.751 52789342 5546690
346.17 0.952 5 1 6 98.13 0.462 0.774 71619082 3464823
302.29 0.935 6 0 6 98.3 0.357 0.736 71619082 55247
303.362 0.927 4 1 4 81.06 0.625 0.839 35633021 575425860
303.362 0.927 4 1 4 81.06 0.625 0.839 35633021 575425861
329.418 0.946 5 0 4 88.59 0.8 0.716 52789342 39038434
325.386 0.906 5 0 5 88.59 0.4 0.751 52789342 39063468
307.346 0.963 5 1 5 97.38 0.688 0.763 45028103 39375863
307.346 0.963 5 1 5 97.38 0.688 0.763 45028103 39375864
315.272 0.981 5 1 7 81.7 0.357 0.759 86590499 1732334
315.272 0.981 5 1 7 81.7 0.357 0.759 86590500 1732334
307.346 0.963 5 1 5 97.38 0.688 0.763 45028104 39375863
307.346 0.963 5 1 5 97.38 0.688 0.763 45028104 39375864
304.346 0.995 5 0 6 76.57 0.5 0.733 8700377 1675419
300.314 0.932 5 1 5 96.26 0.375 0.816 8700377 1712894
390.255 0.947 5 1 6 97.38 0.357 0.73 52789342 306446643
304.346 0.995 5 0 6 76.57 0.5 0.733 8700378 1675419
307.346 0.963 5 1 5 97.38 0.688 0.763 45028105 39375863
307.346 0.963 5 1 5 97.38 0.688 0.763 45028105 39375864
300.314 0.932 5 1 5 96.26 0.375 0.816 8700378 1712894
310.394 0.934 5 1 7 83.55 0.75 0.707 45028103 61678935
310.394 0.934 5 1 7 83.55 0.75 0.707 45028103 61678936
309.318 0.954 6 1 7 90.93 0.4 0.754 86590499 153015
307.346 0.963 5 1 5 97.38 0.688 0.763 45028106 39375863
307.346 0.963 5 1 5 97.38 0.688 0.763 45028106 39375864
309.318 0.954 6 1 7 90.93 0.4 0.754 86590499 161726
309.318 0.954 6 1 7 90.93 0.4 0.754 86590500 153015
309.318 0.954 6 1 7 90.93 0.4 0.754 86590500 161726
309.37 0.983 6 0 5 98.05 0.714 0.752 39434892 218734042
310.394 0.934 5 1 7 83.55 0.75 0.707 45028104 61678935
310.394 0.934 5 1 7 83.55 0.75 0.707 45028104 61678936
320.374 0.917 5 0 7 85.16 0.357 0.708 52900984 199858069
309.37 0.983 6 0 5 98.05 0.714 0.752 39434893 218734042
310.394 0.934 5 1 7 83.55 0.75 0.707 45028105 61678935
310.394 0.934 5 1 7 83.55 0.75 0.707 45028105 61678936
302.33 0.92 5 0 4 76.57 0.5 0.773 8700377 47844098
302.33 0.92 5 0 4 76.57 0.5 0.773 8700377 47844100
309.293 0.958 5 1 7 89.54 0.333 0.758 100007658 1732071
313.256 0.925 5 1 7 89.54 0.286 0.756 100007658 1732334
321.398 0.923 4 0 4 71.52 0.438 0.773 53749816 40544503
321.398 0.923 4 0 4 71.52 0.438 0.773 53749816 40544505
302.33 0.92 5 0 4 76.57 0.5 0.773 8700378 47844098
302.33 0.92 5 0 4 76.57 0.5 0.773 8700378 47844100
310.394 0.934 5 1 7 83.55 0.75 0.707 45028106 61678935
310.394 0.934 5 1 7 83.55 0.75 0.707 45028106 61678936
310.35 0.96 5 0 3 83.99 0.733 0.725 20446816 2275670
344.414 0.904 6 0 6 101.48 0.538 0.711 52789342 39126301
310.35 0.96 5 0 3 83.99 0.733 0.725 20446819 2275670
303.362 0.927 4 1 5 81.06 0.625 0.82 71619082 306441206
303.362 0.927 4 1 5 81.06 0.625 0.82 71619082 306441208
388.239 0.978 5 0 4 88.59 0.357 0.718 52789342 21304142
304.346 0.995 5 0 6 76.57 0.5 0.733 8700377 4623156
322.386 0.903 4 1 5 83.55 0.467 0.817 52900984 218775815
322.386 0.903 4 1 5 83.55 0.467 0.817 52900984 218775905
308.334 0.958 6 1 6 94.59 0.467 0.787 86590499 52684
304.346 0.995 5 0 6 76.57 0.5 0.733 8700378 4623156
308.334 0.958 6 1 6 94.59 0.467 0.787 86590500 52684
307.35 0.913 6 0 6 83.72 0.6 0.726 5977893 39978744
309.362 0.926 5 0 5 72.91 0.812 0.706 8700377 306457491
309.362 0.926 5 0 5 72.91 0.812 0.706 8700377 306457492
309.362 0.926 5 0 5 72.91 0.812 0.706 8700378 306457491
309.362 0.926 5 0 5 72.91 0.812 0.706 8700378 306457492
321.358 0.99 5 0 4 80.98 0.429 0.785 8700377 307635409
310.35 0.96 5 0 3 83.99 0.733 0.725 20446816 1726244
309.297 0.941 6 0 6 97.3 0.429 0.725 33961411 2170884
319.342 0.943 6 1 4 98.25 0.357 0.842 8700377 30714673
310.394 0.986 5 0 5 66.92 0.812 0.708 8700379 32668101
321.358 0.99 5 0 4 80.98 0.429 0.785 8700378 307635409
310.35 0.96 5 0 3 83.99 0.733 0.725 20446819 1726244
309.297 0.941 6 0 6 97.3 0.429 0.725 33961412 2170884
319.342 0.943 6 1 4 98.25 0.357 0.842 8700378 30714673
310.394 0.986 5 0 5 66.92 0.812 0.708 8700380 32668101
322.346 0.991 7 1 6 115.05 0.385 0.788 20447228 1718901
306.362 0.932 4 1 6 83.55 0.75 0.74 71619082 218776246
306.362 0.932 4 1 6 83.55 0.75 0.74 71619082 218776320
309.322 0.907 6 1 6 101.74 0.571 0.784 20447350 1707199
302.33 0.92 5 0 4 76.57 0.5 0.773 8700377 48981157
302.33 0.92 5 0 4 76.57 0.5 0.773 8700377 48981161
305.33 0.969 5 0 5 72.91 0.438 0.758 86590499 32843869
305.33 0.969 5 0 5 72.91 0.438 0.758 86590499 32843870
300.314 0.95 5 1 7 104.1 0.312 0.755 100007658 2036382
306.318 0.902 6 1 6 102.43 0.4 0.783 100007658 52684
329.418 0.944 5 0 5 88.59 0.8 0.701 52789342 953082494
305.33 0.969 5 0 5 72.91 0.438 0.758 86590500 32843869
305.33 0.969 5 0 5 72.91 0.438 0.758 86590500 32843870
302.33 0.92 5 0 4 76.57 0.5 0.773 8700378 48981157
302.33 0.92 5 0 4 76.57 0.5 0.773 8700378 48981161
312.41 0.99 5 1 6 75.71 0.812 0.74 86590499 217845052
312.41 0.99 5 1 6 75.71 0.812 0.74 86590499 217845133
305.33 0.984 5 1 7 81.7 0.438 0.76 8700379 34419687
301.298 0.99 5 0 3 80.75 0.375 0.778 8700379 17286801
312.41 0.99 5 1 6 75.71 0.812 0.74 86590500 217845052
312.41 0.99 5 1 6 75.71 0.812 0.74 86590500 217845133
305.33 0.984 5 1 7 81.7 0.438 0.76 8700380 34419687
310.35 0.962 5 0 5 83.99 0.733 0.706 20446816 5541481
301.298 0.99 5 0 3 80.75 0.375 0.778 8700380 17286801
324.406 0.905 6 1 7 92.26 0.643 0.749 5977893 408062195
324.406 0.905 6 1 7 92.26 0.643 0.749 5977893 408062196
310.35 0.962 5 0 5 83.99 0.733 0.706 20446819 5541481
309.293 0.985 5 1 6 81.7 0.4 0.792 8700379 32942929