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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
320.324 0.5 6 0 4 83.47 0.533 0.751 33961412 107799861
320.324 0.5 6 0 4 83.47 0.533 0.751 33961412 107799864
327.356 0.438 4 0 3 78.0 0.733 0.705 1605456 96046707
314.301 0.462 6 1 6 111.02 0.2 0.775 100007658 70162572
314.301 0.462 6 1 6 111.02 0.2 0.775 100007658 70461698
314.301 0.462 6 1 6 111.02 0.2 0.775 100007658 70461743
321.333 0.456 6 1 5 109.58 0.533 0.789 96528947 22606247
321.333 0.456 6 1 5 109.58 0.533 0.789 96528950 22606247
318.333 0.463 7 1 6 116.3 0.533 0.757 3880842 931180486
321.333 0.457 6 1 6 109.58 0.533 0.762 96528951 22606247
321.333 0.457 6 1 6 109.58 0.533 0.762 96528954 22606247
318.333 0.417 6 1 5 114.08 0.533 0.787 75086363 96100782
318.333 0.417 6 1 5 114.08 0.533 0.787 75086365 96100782
322.317 0.491 7 0 6 98.94 0.6 0.703 20447350 100403694
322.317 0.491 7 0 6 98.94 0.6 0.703 20447350 100403697
316.321 0.404 7 0 4 110.42 0.5 0.751 575423925 20674155
317.345 0.474 5 1 5 96.44 0.438 0.797 20447397 36378533
317.345 0.474 5 1 5 96.44 0.438 0.797 20447400 36378533
320.28 0.461 6 1 6 103.18 0.214 0.776 1605456 70461711
323.349 0.413 6 0 5 90.73 0.6 0.729 75086363 883956147
323.349 0.413 6 0 5 90.73 0.6 0.729 75086365 883956147
334.294 0.497 5 0 4 66.92 0.786 0.701 51943786 247904448
319.296 0.466 6 0 6 98.05 0.286 0.718 1605456 10592830
325.275 0.456 5 1 6 98.88 0.308 0.778 224562587 62701393
330.266 0.405 6 0 4 83.47 0.462 0.744 224562587 675007600
321.312 0.467 5 1 6 98.88 0.357 0.78 33961411 62701446
321.312 0.467 5 1 6 98.88 0.357 0.78 33961412 62701446
321.333 0.48 5 0 4 91.14 0.467 0.752 22114818 645170876
321.333 0.48 5 0 4 91.14 0.467 0.752 22114818 645170880
327.381 0.459 5 0 4 87.23 0.733 0.7 36438651 645170876
327.381 0.459 5 0 4 87.23 0.733 0.7 36438651 645170880
379.174 0.477 6 1 6 122.67 0.231 0.729 3880842 62701432
318.333 0.463 7 1 6 116.3 0.533 0.757 3880842 660742355
334.294 0.497 5 0 4 66.92 0.786 0.701 51943786 136823354
364.732 3.351 4 0 3 67.34 0.231 0.783 391991 8560643
319.445 3.337 3 0 3 54.45 0.842 0.75 391991 4031875
319.445 3.336 3 0 3 54.45 0.842 0.75 391991 4031973
358.221 3.309 4 0 5 71.52 0.375 0.757 391991 33506129
336.457 3.395 3 0 5 57.69 0.588 0.774 391991 48645053
336.457 3.395 3 0 5 57.69 0.588 0.774 391991 48645055
382.185 3.329 4 0 5 67.59 0.188 0.744 391991 3551617
319.445 3.337 3 0 6 54.45 0.842 0.706 391991 5788517
319.445 3.336 3 0 4 54.45 0.842 0.747 391991 103422865
360.237 3.363 4 0 7 63.68 0.438 0.7 391991 67955
382.254 3.348 4 0 5 63.68 0.471 0.733 391991 3410388
395.278 3.362 4 0 5 67.34 0.25 0.729 391991 32581466
319.445 3.337 3 0 4 54.45 0.842 0.747 391991 17722107
379.254 3.394 4 0 6 78.24 0.412 0.71 391991 69351998
379.254 3.394 4 0 6 78.24 0.412 0.71 391991 69351999
379.254 3.394 4 0 6 78.24 0.412 0.71 391991 69352000
379.254 3.394 4 0 6 78.24 0.412 0.71 391991 69352001
319.445 3.336 3 0 3 54.45 0.842 0.75 391991 4156090
395.278 3.362 4 0 5 67.34 0.25 0.729 391991 48073967
333.384 3.344 3 0 5 54.45 0.235 0.789 391991 48073998
315.369 3.345 4 0 5 67.59 0.389 0.794 391991 28576755
384.27 3.338 4 0 5 63.68 0.471 0.731 391991 69583199
319.445 3.337 3 0 6 54.45 0.842 0.706 391991 5614979
360.237 3.343 4 0 6 63.68 0.438 0.73 391991 40544874
313.353 3.305 4 0 6 67.59 0.278 0.767 391991 12982295
319.445 3.336 3 0 4 54.45 0.842 0.747 391991 105120273
382.185 3.329 4 0 5 67.59 0.188 0.744 391991 5630807
382.185 3.329 4 0 5 67.59 0.188 0.744 391991 8180766
315.413 3.371 3 0 5 54.45 0.526 0.783 391991 4656419
315.413 3.371 3 0 5 54.45 0.526 0.783 391991 4656420
333.409 3.31 4 0 7 67.59 0.353 0.729 95635153 40510230
333.409 3.31 4 0 7 67.59 0.353 0.729 95635153 40510232
339.432 3.305 4 0 6 54.45 0.471 0.746 391991 4803587
315.413 3.313 3 0 6 54.45 0.526 0.757 391991 225628068
322.449 3.367 3 0 5 57.69 0.833 0.729 391991 230172307
322.449 3.367 3 0 5 57.69 0.833 0.729 391991 230172313
330.409 3.367 4 0 5 67.34 0.294 0.788 95635153 52710
330.409 3.303 4 0 5 67.34 0.294 0.789 95635153 3555842
384.27 3.351 4 0 6 63.68 0.471 0.706 95635153 80592
395.278 3.362 4 0 5 67.34 0.25 0.729 391991 231762992
339.457 3.395 5 0 7 67.59 0.588 0.712 95635153 343429766
339.457 3.395 5 0 7 67.59 0.588 0.712 95635153 343429772
329.421 3.329 3 0 7 54.45 0.278 0.732 95635153 12932885
330.409 3.367 4 0 5 67.34 0.294 0.788 95635153 4427687
384.27 3.351 4 0 6 63.68 0.471 0.706 95635153 141154
350.827 3.398 4 1 5 76.13 0.25 0.838 95635153 32587087
350.827 3.335 4 0 6 67.34 0.25 0.749 95635153 12938393
315.413 3.363 3 1 6 63.24 0.526 0.819 95635153 4105283
315.413 3.363 3 1 6 63.24 0.526 0.819 95635153 4105284
387.249 3.358 3 0 6 57.69 0.438 0.704 95635153 71892301
315.413 3.313 3 0 7 54.45 0.526 0.725 95635153 276329
372.233 3.388 5 0 5 80.23 0.214 0.752 95635153 21214022
360.237 3.366 4 0 7 63.68 0.438 0.7 95635153 4524664
330.409 3.303 4 0 5 67.34 0.294 0.789 95635153 7007382
319.445 3.336 3 0 5 54.45 0.842 0.73 95635153 4529974
330.409 3.303 4 0 5 67.34 0.294 0.789 95635153 1006293
330.409 3.303 4 0 5 67.34 0.294 0.789 95635153 1006295
319.445 3.336 3 0 5 54.45 0.842 0.73 95635153 4529975
350.465 3.36 4 0 6 67.34 0.375 0.749 95635153 40529169
350.465 3.375 4 0 7 67.34 0.375 0.718 95635153 4540267
348.449 3.372 4 0 6 67.34 0.375 0.751 95635153 12953097
336.457 3.345 4 0 6 67.34 0.647 0.747 95635153 48749373
336.457 3.345 4 0 6 67.34 0.647 0.747 95635153 48749375
372.233 3.388 5 0 5 80.23 0.214 0.752 95635153 175128
321.417 3.371 4 0 7 67.59 0.611 0.722 95635153 40074725
321.417 3.371 4 0 7 67.59 0.611 0.722 95635153 40074726