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 |
---|---|---|---|---|---|---|---|---|---|---|
328.195 | 3.255 | 3 | 1 | 4 | 63.24 | 0.4 | 0.863 | 575423925 | 167137 | |
328.195 | 3.255 | 3 | 1 | 4 | 63.24 | 0.4 | 0.863 | 575423925 | 167255 | |
328.195 | 3.255 | 3 | 1 | 4 | 63.24 | 0.4 | 0.863 | 575423925 | 167263 | |
342.1 | 3.248 | 3 | 1 | 3 | 63.24 | 0.25 | 0.858 | 391991 | 71867296 | |
311.765 | 3.283 | 4 | 0 | 4 | 63.68 | 0.4 | 0.8 | 95635153 | 71774123 | |
311.765 | 3.283 | 4 | 0 | 4 | 63.68 | 0.4 | 0.8 | 95635153 | 71774163 | |
342.1 | 3.248 | 3 | 1 | 3 | 63.24 | 0.25 | 0.858 | 895089 | 71867296 | |
311.765 | 3.283 | 4 | 0 | 4 | 63.68 | 0.4 | 0.8 | 901313 | 71774123 | |
311.765 | 3.283 | 4 | 0 | 4 | 63.68 | 0.4 | 0.8 | 901313 | 71774163 | |
382.613 | 3.249 | 4 | 0 | 6 | 67.59 | 0.462 | 0.708 | 1605456 | 95094149 | |
309.793 | 3.22 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 391991 | 5726545 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 391991 | 5907091 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 95635153 | 5726882 | |
309.793 | 3.22 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 895089 | 5726545 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 895089 | 5907091 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 901313 | 5726882 | |
307.777 | 3.231 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 391991 | 29530 | |
307.777 | 3.231 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 895089 | 29530 | |
321.423 | 3.266 | 3 | 0 | 5 | 54.45 | 0.267 | 0.794 | 391991 | 5419085 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 95635153 | 5384011 | |
321.423 | 3.266 | 3 | 0 | 5 | 54.45 | 0.267 | 0.794 | 895089 | 5419085 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 901313 | 5384011 | |
341.738 | 3.268 | 3 | 1 | 5 | 63.24 | 0.417 | 0.836 | 86980750 | 82236 | |
358.207 | 3.24 | 3 | 1 | 6 | 63.24 | 0.4 | 0.794 | 62268620 | 28278282 | |
358.207 | 3.24 | 3 | 1 | 6 | 63.24 | 0.4 | 0.794 | 62268620 | 28278284 | |
386.551 | 3.223 | 3 | 0 | 3 | 54.45 | 0.25 | 0.75 | 22011090 | 5392408 | |
358.207 | 3.24 | 3 | 1 | 5 | 63.24 | 0.4 | 0.822 | 67799112 | 28278282 | |
358.207 | 3.24 | 3 | 1 | 5 | 63.24 | 0.4 | 0.822 | 67799112 | 28278284 | |
348.196 | 3.228 | 3 | 1 | 4 | 63.24 | 0.188 | 0.863 | 95635153 | 69769688 | |
348.196 | 3.228 | 3 | 1 | 4 | 63.24 | 0.188 | 0.863 | 901313 | 69769688 | |
328.195 | 3.238 | 3 | 0 | 5 | 54.45 | 0.4 | 0.78 | 39169788 | 5900026 | |
307.777 | 3.231 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 391991 | 383461 | |
307.777 | 3.231 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 895089 | 383461 | |
307.777 | 3.218 | 3 | 0 | 5 | 54.45 | 0.438 | 0.785 | 62268620 | 39237328 | |
309.431 | 3.204 | 3 | 0 | 7 | 54.45 | 0.562 | 0.727 | 95635153 | 620393 | |
309.431 | 3.204 | 3 | 0 | 7 | 54.45 | 0.562 | 0.727 | 901313 | 620393 | |
307.777 | 3.218 | 3 | 0 | 4 | 54.45 | 0.438 | 0.803 | 67799112 | 39237328 | |
307.415 | 3.275 | 3 | 0 | 7 | 54.45 | 0.562 | 0.726 | 62268620 | 12983958 | |
358.207 | 3.24 | 3 | 1 | 4 | 63.24 | 0.4 | 0.841 | 1577660 | 5784313 | |
325.455 | 3.218 | 4 | 0 | 3 | 54.45 | 0.533 | 0.801 | 1577660 | 5949506 | |
307.415 | 3.275 | 3 | 0 | 6 | 54.45 | 0.562 | 0.758 | 67799112 | 12983958 | |
348.196 | 3.228 | 3 | 1 | 4 | 63.24 | 0.188 | 0.863 | 95635153 | 82726324 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 1690966 | 5950687 | |
309.793 | 3.252 | 3 | 0 | 5 | 54.45 | 0.438 | 0.785 | 391991 | 458117 | |
307.415 | 3.275 | 3 | 0 | 4 | 54.45 | 0.562 | 0.802 | 391991 | 8723308 | |
370.224 | 3.252 | 4 | 0 | 5 | 67.59 | 0.214 | 0.758 | 391991 | 475232 | |
348.196 | 3.228 | 3 | 1 | 4 | 63.24 | 0.188 | 0.863 | 901313 | 82726324 | |
348.251 | 3.239 | 4 | 1 | 7 | 63.24 | 0.357 | 0.769 | 95635153 | 470513 | |
309.793 | 3.22 | 3 | 0 | 6 | 54.45 | 0.438 | 0.758 | 1695424 | 5726194 | |
309.431 | 3.265 | 3 | 0 | 7 | 54.45 | 0.562 | 0.726 | 1695424 | 5906012 | |
309.793 | 3.252 | 3 | 0 | 5 | 54.45 | 0.438 | 0.785 | 895089 | 458117 | |
307.415 | 3.275 | 3 | 0 | 4 | 54.45 | 0.562 | 0.802 | 895089 | 8723308 | |
370.224 | 3.252 | 4 | 0 | 5 | 67.59 | 0.214 | 0.758 | 895089 | 475232 | |
348.251 | 3.239 | 4 | 1 | 7 | 63.24 | 0.357 | 0.769 | 901313 | 470513 | |
375.288 | 3.28 | 3 | 0 | 6 | 57.69 | 0.5 | 0.717 | 95635153 | 42304685 | |
375.288 | 3.28 | 3 | 0 | 6 | 57.69 | 0.5 | 0.717 | 901313 | 42304685 | |
338.137 | 3.206 | 3 | 0 | 5 | 54.45 | 0.308 | 0.775 | 1847538 | 29155 | |
338.137 | 3.206 | 3 | 0 | 5 | 54.45 | 0.308 | 0.775 | 1847538 | 29891 | |
334.243 | 3.226 | 3 | 1 | 6 | 63.24 | 0.667 | 0.759 | 1695424 | 27989618 | |
334.243 | 3.226 | 3 | 1 | 6 | 63.24 | 0.667 | 0.759 | 1695424 | 27989622 | |
334.243 | 3.226 | 3 | 1 | 6 | 63.24 | 0.667 | 0.759 | 1695424 | 27989627 | |
334.243 | 3.226 | 3 | 1 | 6 | 63.24 | 0.667 | 0.759 | 1695424 | 27989632 | |
376.634 | 3.299 | 4 | 0 | 4 | 67.59 | 0.5 | 0.756 | 575423925 | 95094140 | |
358.207 | 3.24 | 3 | 1 | 6 | 63.24 | 0.4 | 0.794 | 2518221 | 5784313 | |
325.455 | 3.218 | 4 | 0 | 5 | 54.45 | 0.533 | 0.78 | 2518221 | 5949506 | |
307.415 | 3.275 | 3 | 0 | 7 | 54.45 | 0.562 | 0.726 | 39169788 | 2772970 | |
307.415 | 3.275 | 3 | 0 | 7 | 54.45 | 0.562 | 0.726 | 39169788 | 2772971 | |
352.228 | 3.282 | 3 | 0 | 3 | 54.45 | 0.438 | 0.785 | 1690966 | 95743411 | |
352.228 | 3.245 | 3 | 1 | 4 | 63.24 | 0.438 | 0.846 | 1680558 | 393845 | |
311.765 | 3.221 | 4 | 0 | 4 | 63.68 | 0.4 | 0.801 | 1690966 | 401556 | |
309.793 | 3.22 | 3 | 0 | 4 | 54.45 | 0.438 | 0.802 | 2584405 | 5726194 | |
309.431 | 3.265 | 3 | 0 | 5 | 54.45 | 0.562 | 0.784 | 2584405 | 5906012 | |
328.195 | 3.238 | 3 | 0 | 5 | 54.45 | 0.4 | 0.78 | 39169788 | 139679 | |
338.137 | 3.206 | 3 | 0 | 4 | 54.45 | 0.308 | 0.792 | 224562587 | 577939 | |
307.415 | 3.275 | 3 | 0 | 5 | 54.45 | 0.562 | 0.784 | 1577660 | 2770684 | |
420.101 | 3.258 | 4 | 1 | 4 | 76.13 | 0.429 | 0.76 | 1577660 | 95348190 | |
309.431 | 3.297 | 3 | 0 | 6 | 54.45 | 0.562 | 0.758 | 1690966 | 33027026 | |
390.642 | 3.215 | 4 | 1 | 5 | 76.38 | 0.154 | 0.795 | 52900984 | 96509865 | |
313.756 | 3.227 | 3 | 0 | 6 | 54.45 | 0.4 | 0.758 | 391991 | 50824819 | |
354.244 | 3.248 | 3 | 0 | 5 | 54.45 | 0.438 | 0.763 | 1690966 | 95394732 | |
313.756 | 3.226 | 3 | 0 | 5 | 54.45 | 0.4 | 0.784 | 95635153 | 50822916 | |
313.756 | 3.227 | 3 | 0 | 6 | 54.45 | 0.4 | 0.758 | 95635153 | 51202676 | |
309.431 | 3.223 | 3 | 0 | 6 | 54.45 | 0.562 | 0.758 | 1695424 | 33026331 | |
313.756 | 3.227 | 3 | 0 | 6 | 54.45 | 0.4 | 0.758 | 895089 | 50824819 | |
313.756 | 3.226 | 3 | 0 | 5 | 54.45 | 0.4 | 0.784 | 901313 | 50822916 | |
313.756 | 3.227 | 3 | 0 | 6 | 54.45 | 0.4 | 0.758 | 901313 | 51202676 | |