formula
stringlengths
5
17
fold
stringclasses
3 values
n_spectra
int64
1
627
C23H29ClFN3O4
train
16
C23H29ClN4O2S
train
58
C23H29ClN4O3
train
16
C23H29ClO5
train
6
C23H29F4N3O5S
train
26
C23H29FN6O
train
18
C23H29N3O2
train
48
C23H29N3O2S
train
40
C23H29N3O2S2
train
16
C23H29N3O3
train
70
C23H29N3O3S
train
10
C23H29N3O3S2
train
13
C23H29N3O4
train
68
C23H29N3O4S
train
5
C23H29N3O4S2
train
13
C23H29N3O5S
train
14
C23H29N3O6
train
18
C23H29N5O
train
31
C23H29N5O2
train
7
C23H29N5O4
train
29
C23H29N5O4S
train
26
C23H29N5O8S2
train
36
C23H29N7O
train
13
C23H29N7O3
train
11
C23H29N7O6
train
13
C23H29NO2
train
8
C23H29NO3
train
5
C23H29NO5S2
train
5
C23H29NO6
train
8
C23H29NOS
train
26
C23H30ClN3O
train
27
C23H30FN3
train
13
C23H30N2O2
train
5
C23H30N2O3S
train
5
C23H30N2O4S
train
21
C23H30N2O5S
train
8
C23H30N2O6
train
8
C23H30N4O2
train
20
C23H30N4O3
train
10
C23H30N4O4S
train
9
C23H30N4O4S2
train
5
C23H30N4O5
train
39
C23H30N6O2
train
8
C23H30N6O3S
train
23
C23H30N6O5
train
16
C23H30N6OS
train
5
C23H30N8O3S
train
8
C23H30NO3+
train
16
C23H30O12
train
41
C23H30O13
train
25
C23H30O3
train
10
C23H30O4
train
20
C23H31Cl2N7O
train
5
C23H31ClO3
train
8
C23H31ClO4
train
6
C23H31FO6
train
33
C23H31N3O
train
8
C23H31N3O2
train
20
C23H31N3O3
train
20
C23H31N3O3S
train
5
C23H31N3O4S
train
57
C23H31N3O4S2
train
5
C23H31N3O5S2
train
27
C23H31N5O
train
47
C23H31N5O2
train
16
C23H31N5O3
train
58
C23H31N5O4
train
23
C23H31N5OS
train
8
C23H31N7O
train
8
C23H31NO2
train
8
C23H31NO3
train
8
C23H31NO4
train
16
C23H31NO5
train
15
C23H31NO6
train
11
C23H31NO7
train
16
C23H32Cl2NO6P
train
21
C23H32F3N5O4
train
21
C23H32FN3O2
train
8
C23H32FN3O3S
train
21
C23H32N2O3S
train
21
C23H32N2O4S
train
24
C23H32N2O5
train
37
C23H32N2O6S2
train
5
C23H32N4O
train
8
C23H32N4O2
train
26
C23H32N4O2S
train
18
C23H32N4O3S
train
37
C23H32N4O3S2
train
8
C23H32N4O4
train
5
C23H32N4O4S2
train
16
C23H32N4O6S
train
14
C23H32N6O
train
13
C23H32N6O4S
train
40
C23H32N6O5S
train
36
C23H32N8O7
train
10
C23H32O2
train
8
C23H32O3
train
8
C23H32O4
train
28
C23H32O5
train
24
C23H32O6
train
75