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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
311.422 2.715 4 0 6 63.68 0.824 0.708 901313 12383259
319.323 2.709 3 0 5 54.45 0.8 0.732 895089 103052149
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 1691701
319.323 2.709 3 0 5 54.45 0.8 0.732 95635153 100953462
303.314 2.784 5 0 6 80.73 0.312 0.766 901313 575607174
303.314 2.784 5 0 6 80.73 0.312 0.766 901313 575609288
386.227 2.745 6 0 5 93.37 0.308 0.734 901313 69655514
301.386 2.72 3 1 6 63.24 0.5 0.822 138479299 20281645
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 39246819
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 39246820
303.358 2.724 4 0 6 63.68 0.471 0.758 13548451 71256466
303.358 2.724 4 0 6 63.68 0.471 0.758 13548451 71256467
337.788 2.717 5 0 4 80.23 0.214 0.801 895089 795781
301.386 2.754 3 0 7 54.45 0.5 0.728 13548451 34241957
301.386 2.754 3 0 7 54.45 0.5 0.728 13548451 34241959
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 34370380
339.844 2.722 4 0 4 54.45 0.438 0.791 144978395 1758900
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 34370381
319.788 2.769 3 0 4 54.45 0.471 0.802 144978395 1760647
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 34370382
301.386 2.752 3 0 5 54.45 0.5 0.786 13548451 34370383
315.756 2.798 3 1 5 63.24 0.118 0.863 144978395 152996
319.788 2.769 3 0 4 54.45 0.471 0.802 144978395 39094772
301.386 2.752 3 0 7 54.45 0.5 0.728 13548451 5905888
335.709 2.779 3 0 5 54.45 0.357 0.777 144978395 5471984
339.844 2.722 4 0 5 54.45 0.438 0.774 144978395 3959986
381.251 2.754 4 1 6 76.13 0.2 0.781 13548451 95093320
301.386 2.72 3 1 5 63.24 0.5 0.851 145357470 157404
309.337 2.721 4 0 6 63.68 0.438 0.758 147486865 1652024
331.746 2.776 3 1 6 63.24 0.4 0.815 144978395 306676879
309.337 2.723 4 0 7 63.68 0.438 0.727 147486865 1668417
309.337 2.723 4 0 7 63.68 0.438 0.727 147486865 1713850
324.808 2.762 3 0 6 57.69 0.438 0.756 144978395 5951870
307.365 2.747 3 0 6 54.45 0.471 0.759 147486865 160454
319.788 2.769 3 0 5 54.45 0.471 0.784 144978395 219704535
307.365 2.797 3 1 7 63.24 0.471 0.788 147486865 5509595
301.386 2.72 3 1 6 63.24 0.5 0.822 145357470 20281645
307.365 2.749 3 0 5 54.45 0.471 0.786 147486865 163883
319.323 2.709 3 0 5 54.45 0.8 0.732 901313 100953462
307.365 2.747 3 0 6 54.45 0.471 0.759 147486865 5733132
339.844 2.722 4 0 4 54.45 0.438 0.791 198802562 1758900
319.788 2.769 3 0 4 54.45 0.471 0.802 198802562 1760647
315.756 2.798 3 1 5 63.24 0.118 0.863 198802562 152996
317.263 2.782 4 0 3 63.68 0.357 0.804 22011090 1732625
322.327 2.743 3 0 5 57.69 0.786 0.731 22011090 1736807
447.001 2.755 4 1 5 72.47 0.25 0.706 22011090 142654
335.709 2.779 3 0 5 54.45 0.357 0.777 198802562 5471984
334.319 2.714 4 0 4 67.34 0.538 0.794 22011090 68305
339.844 2.722 4 0 5 54.45 0.438 0.774 198802562 3959986
333.693 2.704 3 0 3 54.45 0.357 0.799 22011090 178838
333.693 2.704 3 0 3 54.45 0.357 0.799 22011090 178839
319.788 2.769 3 0 4 54.45 0.471 0.802 198802562 39094772
319.279 2.734 4 0 5 67.59 0.5 0.783 22011090 5532970
381.148 2.743 4 0 4 67.34 0.385 0.753 22011090 4727614
331.746 2.776 3 1 6 63.24 0.4 0.815 198802562 306676879
317.263 2.782 4 0 3 63.68 0.357 0.804 22011090 2038307
319.323 2.708 3 0 4 54.45 0.8 0.749 22011090 71385466
335.709 2.779 3 0 5 54.45 0.357 0.777 22011090 2564416
315.291 2.782 3 0 5 54.45 0.4 0.785 22011090 362353
333.331 2.747 3 0 4 54.45 0.5 0.796 22011090 32668059
309.337 2.721 4 0 6 63.68 0.438 0.758 263623603 1652024
315.291 2.782 3 0 5 54.45 0.4 0.785 22011090 39136835
309.337 2.723 4 0 7 63.68 0.438 0.727 263623603 1668417
319.279 2.797 4 0 5 67.59 0.5 0.783 22011090 32720087
309.337 2.723 4 0 7 63.68 0.438 0.727 263623603 1713850
324.808 2.762 3 0 6 57.69 0.438 0.756 198802562 5951870
358.099 2.78 4 1 4 72.47 0.25 0.841 22011090 20136263
333.331 2.747 3 0 3 54.45 0.5 0.799 22011090 32843866
307.365 2.747 3 0 6 54.45 0.471 0.759 263623603 160454
319.788 2.771 3 0 4 54.45 0.471 0.802 144978395 104612381
378.144 2.772 3 0 2 54.45 0.357 0.744 22011090 217116525
333.331 2.747 3 0 3 54.45 0.5 0.799 22011090 65502393
322.327 2.743 3 0 4 57.69 0.786 0.748 22011090 5951877
315.291 2.735 3 1 6 63.24 0.4 0.821 22011090 69349246
315.291 2.735 3 1 6 63.24 0.4 0.821 22011090 69349248
307.365 2.797 3 1 7 63.24 0.471 0.788 263623603 5509595
303.358 2.724 4 0 4 63.68 0.471 0.802 59613287 2275670
319.788 2.769 3 0 5 54.45 0.471 0.784 198802562 219704535
303.358 2.724 4 0 4 63.68 0.471 0.802 59613287 1726244
307.365 2.749 3 0 5 54.45 0.471 0.786 263623603 163883
319.323 2.709 3 0 5 54.45 0.8 0.732 22011090 952985049
315.756 2.798 3 1 5 63.24 0.118 0.863 59613287 152952
315.756 2.798 3 1 5 63.24 0.118 0.863 59613287 152995
315.756 2.798 3 1 5 63.24 0.118 0.863 59613287 153113
335.709 2.779 3 0 5 54.45 0.357 0.777 22011090 69606203
319.788 2.769 3 0 6 54.45 0.471 0.758 144978395 390968
303.358 2.726 4 0 6 63.68 0.471 0.758 59613287 5541481
301.386 2.72 3 1 5 63.24 0.5 0.851 59970943 157404
300.358 2.78 3 0 4 66.81 0.412 0.803 59613287 4759540
339.844 2.722 4 0 4 54.45 0.438 0.791 78691566 1758900
319.788 2.769 3 0 4 54.45 0.471 0.802 78691566 1760647
315.394 2.769 3 1 6 63.24 0.235 0.834 59613287 39064979
358.099 2.78 4 1 4 72.47 0.25 0.841 22011090 222982471
309.337 2.721 4 0 6 63.68 0.438 0.758 79041227 1652024
309.337 2.723 4 0 7 63.68 0.438 0.727 79041227 1668417
307.365 2.747 3 0 6 54.45 0.471 0.759 263623603 5733132
319.323 2.708 3 0 4 54.45 0.8 0.749 22011090 225229772
319.323 2.708 3 0 4 54.45 0.8 0.749 22011090 225229811
319.323 2.708 3 0 4 54.45 0.8 0.749 22011090 225229847
319.323 2.708 3 0 4 54.45 0.8 0.749 22011090 225229887