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 |
---|---|---|---|---|---|---|---|---|---|---|
372.646 | 3.46 | 3 | 0 | 4 | 54.45 | 0.4 | 0.761 | 34540399 | 230169684 | |
372.646 | 3.46 | 3 | 0 | 4 | 54.45 | 0.4 | 0.761 | 35633021 | 230169684 | |
386.189 | 3.411 | 3 | 0 | 5 | 54.45 | 0.417 | 0.729 | 51943786 | 47706596 | |
372.646 | 3.46 | 3 | 0 | 5 | 54.45 | 0.4 | 0.744 | 71619082 | 230169684 | |
354.244 | 3.491 | 3 | 1 | 7 | 63.24 | 0.438 | 0.763 | 2563425 | 71498 | |
351.255 | 3.492 | 4 | 1 | 7 | 76.13 | 0.538 | 0.763 | 2563425 | 1737196 | |
330.837 | 3.462 | 4 | 0 | 7 | 67.34 | 0.571 | 0.718 | 2563425 | 156474 | |
354.244 | 3.409 | 3 | 1 | 6 | 63.24 | 0.438 | 0.797 | 62268620 | 45937 | |
354.244 | 3.409 | 3 | 1 | 5 | 63.24 | 0.438 | 0.825 | 67799112 | 45937 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 62268620 | 5510466 | |
354.244 | 3.443 | 3 | 0 | 5 | 54.45 | 0.438 | 0.761 | 67799112 | 5510466 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 62268620 | 173185 | |
354.244 | 3.443 | 3 | 0 | 5 | 54.45 | 0.438 | 0.761 | 67799112 | 173185 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 62268620 | 4551112 | |
354.244 | 3.443 | 3 | 0 | 5 | 54.45 | 0.438 | 0.761 | 67799112 | 4551112 | |
351.255 | 3.492 | 4 | 1 | 7 | 76.13 | 0.538 | 0.763 | 2563425 | 34484748 | |
417.097 | 3.473 | 3 | 1 | 4 | 63.24 | 0.4 | 0.764 | 575423925 | 2567861 | |
330.211 | 3.484 | 3 | 0 | 5 | 54.45 | 0.4 | 0.777 | 391991 | 5905986 | |
330.211 | 3.484 | 3 | 0 | 5 | 54.45 | 0.4 | 0.777 | 895089 | 5905986 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 30347 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 30348 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 391991 | 30388 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 30948 | |
328.195 | 3.494 | 3 | 0 | 5 | 54.45 | 0.4 | 0.778 | 95635153 | 37709 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 30347 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 30348 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 895089 | 30388 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 30948 | |
309.793 | 3.478 | 3 | 0 | 7 | 54.45 | 0.438 | 0.725 | 95635153 | 5419826 | |
328.195 | 3.494 | 3 | 0 | 5 | 54.45 | 0.4 | 0.778 | 901313 | 37709 | |
309.793 | 3.478 | 3 | 0 | 7 | 54.45 | 0.438 | 0.725 | 901313 | 5419826 | |
376.634 | 3.491 | 4 | 1 | 4 | 76.38 | 0.5 | 0.816 | 1680558 | 96509865 | |
354.244 | 3.409 | 3 | 1 | 6 | 63.24 | 0.438 | 0.797 | 62268620 | 28278335 | |
309.431 | 3.439 | 3 | 0 | 4 | 54.45 | 0.562 | 0.801 | 391991 | 13331799 | |
309.431 | 3.439 | 3 | 0 | 4 | 54.45 | 0.562 | 0.801 | 391991 | 13331800 | |
358.232 | 3.425 | 4 | 0 | 4 | 67.59 | 0.533 | 0.774 | 391991 | 13744780 | |
358.232 | 3.425 | 4 | 0 | 4 | 67.59 | 0.533 | 0.774 | 391991 | 13744782 | |
332.809 | 3.434 | 5 | 0 | 4 | 76.57 | 0.538 | 0.789 | 95635153 | 95635207 | |
354.244 | 3.409 | 3 | 1 | 5 | 63.24 | 0.438 | 0.825 | 67799112 | 28278335 | |
309.431 | 3.439 | 3 | 0 | 4 | 54.45 | 0.562 | 0.801 | 895089 | 13331799 | |
309.431 | 3.439 | 3 | 0 | 4 | 54.45 | 0.562 | 0.801 | 895089 | 13331800 | |
358.232 | 3.425 | 4 | 0 | 4 | 67.59 | 0.533 | 0.774 | 895089 | 13744780 | |
358.232 | 3.425 | 4 | 0 | 4 | 67.59 | 0.533 | 0.774 | 895089 | 13744782 | |
332.809 | 3.434 | 5 | 0 | 4 | 76.57 | 0.538 | 0.789 | 901313 | 95635207 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 383522 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 383523 | |
311.765 | 3.445 | 4 | 0 | 5 | 63.68 | 0.4 | 0.781 | 95635153 | 384815 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 383522 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 383523 | |
311.765 | 3.445 | 4 | 0 | 5 | 63.68 | 0.4 | 0.781 | 901313 | 384815 | |
309.431 | 3.409 | 3 | 0 | 6 | 54.45 | 0.562 | 0.757 | 1577660 | 5916258 | |
376.634 | 3.491 | 4 | 1 | 5 | 76.38 | 0.5 | 0.798 | 2518220 | 96509865 | |
309.793 | 3.477 | 3 | 0 | 5 | 54.45 | 0.438 | 0.782 | 391991 | 2774385 | |
309.793 | 3.477 | 3 | 0 | 5 | 54.45 | 0.438 | 0.782 | 391991 | 2774440 | |
330.211 | 3.484 | 3 | 0 | 5 | 54.45 | 0.4 | 0.777 | 1690966 | 5900026 | |
328.195 | 3.494 | 3 | 0 | 5 | 54.45 | 0.4 | 0.778 | 95635153 | 2767451 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 444487 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 444488 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 444489 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 444490 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 391991 | 455619 | |
309.793 | 3.477 | 3 | 0 | 5 | 54.45 | 0.438 | 0.782 | 895089 | 2774385 | |
309.793 | 3.477 | 3 | 0 | 5 | 54.45 | 0.438 | 0.782 | 895089 | 2774440 | |
332.183 | 3.458 | 4 | 0 | 5 | 63.68 | 0.357 | 0.775 | 391991 | 474084 | |
328.195 | 3.494 | 3 | 0 | 5 | 54.45 | 0.4 | 0.778 | 901313 | 2767451 | |
332.183 | 3.458 | 4 | 0 | 5 | 63.68 | 0.357 | 0.775 | 95635153 | 473605 | |
358.232 | 3.426 | 4 | 0 | 7 | 67.59 | 0.533 | 0.701 | 95635153 | 475257 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 895089 | 444487 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 895089 | 444488 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 895089 | 444489 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 895089 | 444490 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 895089 | 455619 | |
332.183 | 3.458 | 4 | 0 | 5 | 63.68 | 0.357 | 0.775 | 895089 | 474084 | |
354.244 | 3.442 | 3 | 0 | 5 | 54.45 | 0.438 | 0.761 | 1690966 | 29880 | |
332.183 | 3.458 | 4 | 0 | 5 | 63.68 | 0.357 | 0.775 | 901313 | 473605 | |
358.232 | 3.426 | 4 | 0 | 7 | 67.59 | 0.533 | 0.701 | 901313 | 475257 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 129504 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 129506 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 129510 | |
346.235 | 3.462 | 4 | 0 | 3 | 54.45 | 0.357 | 0.787 | 391991 | 129512 | |
346.235 | 3.463 | 4 | 0 | 4 | 54.45 | 0.357 | 0.784 | 95635153 | 99919 | |
346.235 | 3.463 | 4 | 0 | 4 | 54.45 | 0.357 | 0.784 | 95635153 | 99920 | |
354.244 | 3.443 | 3 | 0 | 6 | 54.45 | 0.438 | 0.736 | 95635153 | 101491 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 95635153 | 126143 | |
309.793 | 3.477 | 3 | 0 | 6 | 54.45 | 0.438 | 0.756 | 95635153 | 126145 | |