formula stringlengths 5 17 | fold stringclasses 3
values | n_spectra int64 1 627 |
|---|---|---|
C18H28N2O4S | test | 26 |
C18H28N4O2 | test | 75 |
C18H28N4O5S2 | test | 19 |
C18H28O11 | test | 13 |
C18H29N3O | test | 8 |
C18H29N3OS | test | 18 |
C18H30N2S | test | 16 |
C18H32N2O10 | test | 30 |
C18H32N4O2 | test | 18 |
C18H32O7 | test | 5 |
C18H34O12 | test | 20 |
C19H11Cl2N5O | test | 5 |
C19H11ClF3N3O3 | test | 5 |
C19H12ClN3O2 | test | 37 |
C19H12F3N5O2S | test | 13 |
C19H12O8 | test | 13 |
C19H13ClN4O2 | test | 25 |
C19H13F2N7 | test | 10 |
C19H13N3O2S | test | 10 |
C19H13N3S | test | 5 |
C19H13NO3 | test | 18 |
C19H14BrN5OS2 | test | 8 |
C19H14ClN3O4S | test | 21 |
C19H14F3N3O3 | test | 39 |
C19H14F3N5O3 | test | 18 |
C19H14FNO2 | test | 5 |
C19H14N2O7S | test | 8 |
C19H14N2OS | test | 38 |
C19H14O2 | test | 5 |
C19H14O5 | test | 18 |
C19H15Cl3N2O5S | test | 13 |
C19H15Cl3O5 | test | 8 |
C19H15ClN2O2 | test | 5 |
C19H15ClN4 | test | 11 |
C19H15ClO3 | test | 5 |
C19H15FN2OS | test | 8 |
C19H15FN4O2S | test | 13 |
C19H15NO3 | test | 71 |
C19H16Cl3FN4O | test | 23 |
C19H16ClN3O5S | test | 5 |
C19H16ClN5O6S | test | 13 |
C19H16F2N2O2S | test | 15 |
C19H16F3N5O3 | test | 25 |
C19H16FN5O | test | 16 |
C19H16FN5O2 | test | 10 |
C19H16FNO3 | test | 18 |
C19H16N4O3S | test | 5 |
C19H16N4O5 | test | 13 |
C19H16N4OS | test | 37 |
C19H16NO4+ | test | 16 |
C19H17Cl3N2S | test | 13 |
C19H17ClN4O2 | test | 51 |
C19H17F3N4O | test | 42 |
C19H17FN2O3S3 | test | 21 |
C19H17N3O2 | test | 62 |
C19H17N3O4 | test | 42 |
C19H17N5O7S3 | test | 23 |
C19H17N5S | test | 49 |
C19H18ClF3N2O5S | test | 20 |
C19H18ClN3OS | test | 21 |
C19H18ClN5O3 | test | 28 |
C19H18F2N4O3 | test | 8 |
C19H18FN3OS2 | test | 5 |
C19H19BrN2O3S | test | 14 |
C19H19BrN4OS | test | 5 |
C19H19F3N6O | test | 16 |
C19H19FN2O4S | test | 20 |
C19H19FN2O5 | test | 21 |
C19H19FN4O3S | test | 48 |
C19H19FN6O2 | test | 10 |
C19H19N3O3 | test | 361 |
C19H19N3O4 | test | 55 |
C19H19N5OS3 | test | 10 |
C19H20Br2N6O4S | test | 23 |
C19H20ClN3O | test | 25 |
C19H20ClN5O2S | test | 10 |
C19H20F3N3O3S | test | 40 |
C19H20F3N5O5S2 | test | 28 |
C19H20FN5O2 | test | 44 |
C19H20N2O2S | test | 90 |
C19H20N2O6S | test | 10 |
C19H20O3 | test | 25 |
C19H20O6 | test | 91 |
C19H20O7 | test | 65 |
C19H21ClFN3O4S | test | 26 |
C19H21ClN2O2 | test | 34 |
C19H21ClN2O3 | test | 9 |
C19H21ClN6O | test | 5 |
C19H21F3N6O | test | 37 |
C19H21FN2O4 | test | 25 |
C19H21FN4O2 | test | 24 |
C19H21FN4O2S | test | 13 |
C19H21IN2O2 | test | 8 |
C19H21N5 | test | 36 |
C19H21N7OS | test | 5 |
C19H21NO3 | test | 128 |
C19H21NO8 | test | 13 |
C19H22ClN3O | test | 21 |
C19H22ClN3O3S | test | 21 |
C19H22ClN3O4 | test | 26 |
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