formula
stringlengths
5
17
fold
stringclasses
3 values
n_spectra
int64
1
627
C24H22N4O4
train
43
C24H22N4O4S
train
14
C24H22N4O5
train
32
C24H22N4O5S
train
33
C24H22N6O
train
8
C24H22N6O2S
train
10
C24H22N6O3
train
9
C24H22N6OS
train
8
C24H22N8O2
train
21
C24H22O13
train
26
C24H22O15
train
13
C24H22O6
train
5
C24H22O9
train
16
C24H23BrN2O4
train
11
C24H23BrN6O
train
16
C24H23ClFN5O2
train
13
C24H23ClFN5O3
train
5
C24H23ClN2O5S
train
29
C24H23ClN4O
train
5
C24H23ClN4O3
train
61
C24H23F2N5O2
train
8
C24H23F3N4O
train
29
C24H23F3N4O2
train
25
C24H23F3N4O3S
train
14
C24H23F3N6S
train
15
C24H23F4N7O3
train
39
C24H23FN2O3S
train
24
C24H23FN4O2S
train
8
C24H23FN4O3
train
44
C24H23FN4O5
train
8
C24H23FN6O
train
5
C24H23N3O
train
5
C24H23N3O2
train
7
C24H23N3O3
train
39
C24H23N3O3S
train
92
C24H23N3O4
train
39
C24H23N3O4S
train
31
C24H23N3O5
train
5
C24H23N5O
train
25
C24H23N5O2
train
34
C24H23N5O2S
train
14
C24H23N5O3
train
8
C24H23N5O3S
train
18
C24H23N5O3S2
train
16
C24H23N5O4
train
60
C24H23N5O4S
train
5
C24H23N5OS
train
26
C24H23N7O
train
18
C24H23N7O3
train
21
C24H23N7O4
train
10
C24H23NO11S
train
5
C24H23NO4
train
37
C24H24BrClN9O3+
train
5
C24H24Cl2N4O4
train
8
C24H24ClFN2O
train
53
C24H24ClN3O4
train
15
C24H24ClN5O
train
5
C24H24F2N4O2
train
18
C24H24F2N4O3
train
11
C24H24F2N6O3
train
4
C24H24F2N8O2
train
19
C24H24F3N3O2
train
8
C24H24F5N5O
train
7
C24H24FN3O2
train
8
C24H24FN3O3
train
8
C24H24FN7O
train
10
C24H24N2
train
5
C24H24N2O3
train
87
C24H24N2O3S
train
68
C24H24N2O4
train
54
C24H24N2O4S
train
56
C24H24N2O5
train
24
C24H24N2O5S
train
5
C24H24N2O5S2
train
16
C24H24N2O6
train
13
C24H24N4
train
18
C24H24N4O
train
43
C24H24N4O2S
train
34
C24H24N4O3
train
16
C24H24N4O4
train
52
C24H24N4O5S
train
24
C24H24N4O6
train
71
C24H24N4S
train
9
C24H24N6O2S3
train
13
C24H24O10
train
13
C24H24O11
train
13
C24H24O12
train
47
C24H24O13
train
35
C24H24O7
train
5
C24H24O8
train
32
C24H24O9
train
10
C24H25Cl2FN4O2
train
10
C24H25ClFN5O2
train
19
C24H25ClFN5O3
train
83
C24H25ClN2O2
train
24
C24H25ClN2O3
train
8
C24H25ClN2O4
train
13
C24H25ClN4O2
train
10
C24H25ClN4O2S
train
18
C24H25ClN4O3S
train
23