formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C25H28ClN3O2 | test | 8 |
C25H28N4O5S | test | 12 |
C25H28N8O2 | test | 21 |
C25H28O6 | test | 59 |
C25H28O8 | test | 10 |
C25H29F2N9O3 | test | 8 |
C25H29FN4O5 | test | 44 |
C25H29N3O4 | test | 34 |
C25H29N3O5 | test | 10 |
C25H29NO4 | test | 16 |
C25H30Cl2N2O | test | 13 |
C25H30ClNO6 | test | 13 |
C25H30O6 | test | 16 |
C25H32N2O2 | test | 5 |
C25H32N2O3 | test | 13 |
C25H32O9 | test | 22 |
C25H33FN4O | test | 8 |
C25H35NO5S | test | 13 |
C25H36O5 | test | 15 |
C26H20ClFN2O2 | test | 12 |
C26H20FN5O2S2 | test | 13 |
C26H23F2N3O3 | test | 18 |
C26H24N4O | test | 18 |
C26H24N4O2S | test | 8 |
C26H24N4O2S2 | test | 13 |
C26H25NO2PS+ | test | 8 |
C26H25NO5 | test | 13 |
C26H26ClN3 | test | 8 |
C26H26F3NO3 | test | 5 |
C26H26N2O2 | test | 23 |
C26H26N6O4 | test | 5 |
C26H26O12 | test | 40 |
C26H27NO4 | test | 10 |
C26H28Cl2N4O4 | test | 38 |
C26H28F3N7O2 | test | 5 |
C26H28N2O2 | test | 16 |
C26H28N2O3S | test | 21 |
C26H28N2O7 | test | 14 |
C26H28N6O2 | test | 18 |
C26H28O13 | test | 88 |
C26H28O14 | test | 186 |
C26H30FN3O3 | test | 21 |
C26H30N6O6S2 | test | 5 |
C26H30O11 | test | 10 |
C26H31Cl2N5O3 | test | 13 |
C26H31FN4OS | test | 5 |
C26H32N4O3 | test | 69 |
C26H32N4O4S | test | 14 |
C26H32N8O3 | test | 13 |
C26H34N2O4 | test | 41 |
C26H34O12 | test | 108 |
C26H34O4 | test | 7 |
C26H36N2O5 | test | 16 |
C26H36O12 | test | 20 |
C26H36O14 | test | 19 |
C26H37N3O5 | test | 8 |
C26H38N3+ | test | 5 |
C26H38N6O | test | 13 |
C26H38O12 | test | 34 |
C26H40O5 | test | 40 |
C26H40O9 | test | 10 |
C26H41BrNO4+ | test | 16 |
C26H42O10 | test | 10 |
C26H42O9 | test | 10 |
C26H43NO6 | test | 34 |
C27H23FN4O4 | test | 5 |
C27H23FNO4+ | test | 5 |
C27H24F5N5O3 | test | 22 |
C27H24FN3O3 | test | 26 |
C27H24N2O5 | test | 45 |
C27H24N2O9 | test | 10 |
C27H25N3O2S | test | 8 |
C27H26N4O4 | test | 5 |
C27H27F2NO6 | test | 13 |
C27H28N2O2 | test | 16 |
C27H28N4O2 | test | 33 |
C27H28N4O5S | test | 8 |
C27H28O9 | test | 5 |
C27H30F6N2O2 | test | 24 |
C27H30N2O2 | test | 13 |
C27H30N4O2 | test | 5 |
C27H30O14 | test | 228 |
C27H31N7OS | test | 26 |
C27H33N5O2S | test | 16 |
C27H33N5O3 | test | 20 |
C27H34ClNO2S | test | 13 |
C27H34F3N7O3 | test | 13 |
C27H34N2O2 | test | 10 |
C27H34N8O4 | test | 8 |
C27H34O11 | test | 86 |
C27H34O14 | test | 38 |
C27H35N3O2 | test | 8 |
C27H36O13 | test | 13 |
C27H37N3O7S | test | 72 |
C27H39NO7 | test | 21 |
C27H40N6O | test | 15 |
C27H40O3 | test | 5 |
C27H41NO2 | test | 7 |
C27H43NO8 | test | 11 |
C27H45N7O3 | test | 8 |
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