formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C27H45N3O6 | train | 22 |
C27H45N5O5 | train | 39 |
C27H45NO | train | 4 |
C27H45NO3 | train | 9 |
C27H46O4S | train | 4 |
C27H46O5 | train | 34 |
C27H48N6O8 | train | 16 |
C27H48N6O9 | train | 25 |
C27H48O2 | train | 8 |
C27H49N | train | 5 |
C27H51N8O3P | train | 5 |
C28H16ClF6N5O | train | 13 |
C28H18N2O6 | train | 4 |
C28H18N4O2 | train | 5 |
C28H21N7OS | train | 9 |
C28H22Cl4N2O2 | train | 14 |
C28H22ClF3N6O3 | train | 77 |
C28H22F2N4O4 | train | 21 |
C28H22F3N5O | train | 19 |
C28H22N2O7 | train | 24 |
C28H22N4O4 | train | 10 |
C28H22O10 | train | 8 |
C28H22O17 | train | 5 |
C28H22O6 | train | 15 |
C28H23N3O4 | train | 18 |
C28H23N7O2 | train | 16 |
C28H24F3N7O2 | train | 26 |
C28H24FN3O5 | train | 68 |
C28H24N2O11S4 | train | 19 |
C28H24O15 | train | 53 |
C28H24O16 | train | 40 |
C28H24O17 | train | 17 |
C28H24O8 | train | 23 |
C28H25F2N3OS | train | 8 |
C28H25F3N2 | train | 5 |
C28H25F3N2O4 | train | 8 |
C28H25F3N4O4 | train | 17 |
C28H25F3N6O2 | train | 5 |
C28H25FN4O3 | train | 13 |
C28H25FN6O3 | train | 41 |
C28H25N3O3S | train | 6 |
C28H26Cl2N4O5 | train | 12 |
C28H26N2O10 | train | 16 |
C28H26N2O3S | train | 26 |
C28H26N2O5 | train | 10 |
C28H26N2O6 | train | 13 |
C28H26N4O3 | train | 39 |
C28H26N4O4 | train | 15 |
C28H26N4O4S2 | train | 18 |
C28H27Cl2N3O4 | train | 5 |
C28H27ClF2N8O5S | train | 19 |
C28H27ClF5NO | train | 23 |
C28H27ClN2O4 | train | 13 |
C28H27ClN4OS | train | 8 |
C28H27F3N8S | train | 14 |
C28H27N3O2 | train | 8 |
C28H27N3O4 | train | 15 |
C28H27N5O2 | train | 13 |
C28H27N5O5 | train | 16 |
C28H27N7O2 | train | 15 |
C28H27N7O2S2 | train | 13 |
C28H27NO3P+ | train | 8 |
C28H27NO4S | train | 35 |
C28H28ClN3OS | train | 10 |
C28H28FN5OS | train | 38 |
C28H28FNO4 | train | 18 |
C28H28N2O2 | train | 5 |
C28H28N4O2 | train | 51 |
C28H28N4O3 | train | 21 |
C28H28O14 | train | 10 |
C28H28O8 | train | 5 |
C28H29BrN4O3 | train | 18 |
C28H29ClN2O3S | train | 6 |
C28H29F2N3O | train | 15 |
C28H29F2N3O3 | train | 8 |
C28H29F3N4O4 | train | 42 |
C28H29N3O4 | train | 5 |
C28H29N5O2 | train | 24 |
C28H29NO4S | train | 8 |
C28H29NO6 | train | 14 |
C28H29NO6S2 | train | 13 |
C28H30Cl3N7O5S | train | 13 |
C28H30ClN5O4S | train | 10 |
C28H30F2N2O2 | train | 10 |
C28H30F3N7O3 | train | 55 |
C28H30FN3O4 | train | 23 |
C28H30N2O2 | train | 36 |
C28H30N2O5 | train | 5 |
C28H30N4O | train | 10 |
C28H30N4O5 | train | 13 |
C28H30N4O7 | train | 8 |
C28H30N6O2 | train | 5 |
C28H30N6O3 | train | 10 |
C28H30N6O4 | train | 18 |
C28H30N6OS | train | 52 |
C28H30N8O | train | 5 |
C28H30O15 | train | 16 |
C28H30O17 | train | 10 |
C28H31F3N4O3S | train | 26 |
C28H31F6NO3 | train | 8 |
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