input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO4.c14ccc8cc15.C5(=O)[O-].c18cncc7c1.C67=O.N16CCCC1 | [
325.11938060391003,
0.2777777777777778,
6,
0,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]4C.C47.c17c[nH]c2nccc8c12.c18ccc6c5c1.C5(=O)[O-].O6C | [
325.14264146799997,
0.2222222222222222,
6,
2,
3,
6,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCN5CC1.C57=O.c17cccc4c1.c14cccc6n1.O6C(F)F | [
348.15180974008996,
0.3333333333333333,
5,
1,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.O45.c15ccc8nc1.c18cccc7c1.C67=O.N16CC[NH+](C)CC1 | [
340.20195349209,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O45.c15ccc8nc1.c18cccc7c1.C67=O.N16CC[NH+](C)CC1 | [
326.18630342809,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1nc7nc2ccccc12.c17cccc5c1.C65=O.N16CC[NH+](C)CC1 | [
347.18663777609004,
0.2857142857142857,
5,
1,
4,
5,
26,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC7(C)C.c17ccnc4n1.c14cccc6c1.C56=O.N15CC[NH+](C)CC1 | [
339.21793790409004,
0.45,
5,
1,
3,
5,
25,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |