input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cn1cc2ccc5cc2n1.c15cn7c(=O)cn1.C76.c16cccc(F)c1 | [
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Cn1cc2ccc5cc2n1.c15ccnn7c1=O.C76.c16ccccc1F | [
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Cn1cc2ccc8cc2n1.c18cc7c4cc15.C5C6=O.O6C.O4C.O7C | [
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Cn1cc2cc6ccc2n1.c16nc7cc2[nH]cnc12.C17CC[NH2+]CC1 | [
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Cn1cc2ccc5cc2n1.c15ccnn7c1=O.C76.c16ccc(F)cc1 | [
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Cn1cc2ccc5cc2n1.c15ccc(=O)n6n1.c16cccc7c1.O7C | [
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Cn1cc2ccc5cc2n1.c15cn7c(=O)cn1.C76.c16ccccc1F | [
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Cn1cc2ccc5cc2n1.c15ccnn7c1=O.C76.c16cccc(F)c1 | [
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Cn1cc2ccc5cc2n1.c15ccc(=O)n6n1.c16ccccc17.O7C | [
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Cn1cc2ccc5cc2n1.c15ccnn6c1=O.c16cccc7c1.O7C | [
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Cn1cc2ccc5cc2n1.c15cn6c(=O)cn1.c16cccc7c1.O7C | [
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Cn1cc2ccc6cc2n1.c16cccc2c1C1(CC[NH2+]CC1)C(=O)N2 | [
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Cn1cc2ccc5cc2n1.c15cnc(=O)n7c1.C76.c16ccccc1F | [
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Cn1cc2ccc5cc2n1.c15cn6c(=O)cn1.c16ccccc17.O7C | [
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Cn1cc2ccc5cc2n1.c15cn6c(=O)cn1.c16ccc7cc1.O7C | [
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Cn1cc2ccc6cc2n1.c16cccc2c1NC(=O)C21CC[NH2+]CC1 | [
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Cn1cc2ccc5cc2n1.c15ccc(=O)n6n1.c16ccc7cc1.O7C | [
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Cn1cc2ccc5cc2n1.c15cnn6c(=O)c1.c16cccc7c1.O7C | [
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Cn1cc2ccc5cc2n1.c15cnc(=O)n6c1.c16ccccc17.O7C | [
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Cn1cc2ccc5cc2n1.c15cnn7c(=O)c1.C76.c16ccc(F)cc1 | [
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CC5.O85.C87=O.N17CCc2nnc6cc2C1.c16ccc2nn(C)cc2c1 | [
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CC4.O64.C6(=O)C7.S75.c15cncc8n1.c18ccc2nn(C)cc2c1 | [
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Cn1cc2cc6ccc2n1.c16ncnc2c1nnn27.c17ccccc1 | [
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CC7.O87.C8(=O)C5.n15ccc2c6ncnc21.c16ccc2nn(C)cc2c1 | [
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Cn1cc2cc5ccc2n1.c15ccc6cn1.c16nc7no1.C7C8.O8C | [
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Cn1cc2cc6ccc2n1.c16ncc7cn1.O87.C85.C15CC[NH+](C)CC1 | [
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Cn1cc2cc6ccc2n1.c16nc8nc7n1.N18CCCC1.N17CCCC1 | [
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CC6(C)C.N65.S5(=O)(=O)c1ccc4nc1.c14ccc2nn(C)cc2c1 | [
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Cn1cc2cc5ccc2n1.c15nc7nc6n1.O7C.N16CCCCCC1 | [
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CC7.N764.C6C.S4(=O)(=O)c1ccc5nc1.c15ccc2nn(C)cc2c1 | [
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CC7.O87.C85=O.c15nc6c2c(ccn2C)n1.c16ccc2nn(C)cc2c1 | [
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Cn1cc2cc6ccc2n1.c16ccc5cn1.C85=O.N87.c17nncs1 | [
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CC7.O87.C85=O.c15nc6c2ccncc2n1.c16ccc2nn(C)cc2c1 | [
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Cn1cc2cc5ccc2n1.c15cccc6c1.C176CCOCC1.C7(N)=O | [
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Cn1cc2cc5ccc2n1.c15ccc(=O)n7n1.C76.c16ccccc1F | [
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Cn1cc2cc5ccc2n1.c15cn7c(=O)cn1.C76.c16ccc(F)cc1 | [
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Cn1cc2cc6ccc2n1.c16ccccc15.C85=O.N87.C17CC[NH2+]CC1 | [
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Cn1cc2cc5ccc2n1.c15cc4ccc16.O6COC.C4C7=O.O7C | [
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Cc1nccc5n1.c15nc7cc6n1.c16ccc2nn(C)cc2c1.C87.O8C | [
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Cn1cc2cc6ccc2n1.c16cccc2c1C1(CC[NH2+]CC1)C(=O)N2 | [
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Cn1cc2cc6ccc2n1.c16cccc2[nH+]c7cn12.[C@H]17C[NH2+]CCO1 | [
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Cn1cc2cc6ccc2n1.c16cccc2[nH+]c7cn12.[C@@H]17C[NH2+]CCO1 | [
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Cn1cc2cc5ccc2n1.c15ccc6cc1.C76=O.N17CC[NH+](C)CC1 | [
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Cn1cc2cc5ccc2n1.c15cn7c(=O)cn1.C76.c16cccc(F)c1 | [
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Cn1cc2cc5ccc2n1.c15ccnn7c1=O.C76.c16ccc(F)cc1 | [
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Cn1cc2cc6ccc2n1.c16ccc5cc1.C85=O.N87.C17CC[NH2+]CC1 | [
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CC4.O45.c15nnc8cc19.c18ccc2nn(C)cc2c1.C69=O.O67.C7C | [
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Cn1cc2cc5ccc2n1.c15cnc(=O)n7c1.C76.c16ccc(F)cc1 | [
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CC7.O87.C85=O.[C@@H]15CCc2nnc6cc2C1.c16ccc2nn(C)cc2c1 | [
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CC7.O87.C85=O.[C@H]15CCc2nnc6cc2C1.c16ccc2nn(C)cc2c1 | [
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Cn1cc2cc5ccc2n1.c15ncnc2ccc(S(C)(=O)=O)cc12 | [
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Cn1cc2cc5ccc2n1.c15ccc6cc1.C76=O.N17CCC([NH3+])CC1 | [
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Cn1cc2cc5ccc2n1.c15ccc(=O)n7n1.C76.c16ccc(F)cc1 | [
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CCC6.N65.S5(=O)(=O)c1ccc4cc1.c14ccc2nn(C)cc2c1 | [
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CC6C.N65.S5(=O)(=O)c1ccc4cc1.c14ccc2nn(C)cc2c1 | [
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Cn1cc2cc5ccc2n1.c15ccc4cc1.C4(C7=O)C6=O.O7C.O6C | [
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Cn1cc2cc6ccc2n1.c16cccc5c1.C85=O.N87.C17CC[NH2+]CC1 | [
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Cn1cc2cc5ccc2n1.c15ccc(=O)n7n1.C76.c16cccc(F)c1 | [
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Cn1cc2cc6ccc2n1.c16ccc7cc1.O87.C8C5.[NH+]15CCOCC1 | [
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Cn1cc2cc5ccc2n1.c15cccc6c1.C76=O.N17CCC([NH3+])CC1 | [
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Cn1cc2cc6ccc2n1.c16cccc2c1NC(=O)C21CC[NH2+]CC1 | [
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Cn1cc2cc5ccc2n1.c15cnc(=O)n7c1.C76.c16cccc(F)c1 | [
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Cn1cc2cc5ccc2n1.c15cnn7c(=O)c1.C76.c16cccc(F)c1 | [
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Cn1cc2cc5ccc2n1.c15ccccc16.C76=O.N17CCC([NH3+])CC1 | [
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Cn1cc2cc5ccc2n1.c15ccccc16.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2cc5ccc2n1.c15cnn6c(=O)c1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15ccc(=O)n6n1.c16ccc7cc1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cccc6c1.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2cc5ccc2n1.c15ccnn6c1=O.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16ccc2c(c1)NC(=O)C21CC[NH2+]CC1 | [
333.17098771209004,
0.3,
5,
3,
5,
5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
c1ccc(S(=O)(=O)c2ccc5cc2)cc1.c15cnn6c1.C16C[NH2+]C1 | [
340.11142423609004,
0.16666666666666666,
5,
2,
4,
6,
24,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC8.N18CC[NH+]7CC1.C75.c15ccc6nc1.c16ccc2nn(C)cc2c1 | [
336.21827225209,
0.4,
5,
1,
4,
5,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1c5cc(F)c6c1F.O76.C7C(F)(F)F.c15cnn4c1.C14C[NH2+]C1 | [
334.0973295560901,
0.35714285714285715,
4,
2,
3,
9,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2cc5ccc2n1.c15cn6c(=O)cn1.c16ccc7cc1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15ccnn6c1=O.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16ccc2nc7nn2c1.C17CC[NH2+]CC1 | [
333.18222109209,
0.3157894736842105,
6,
2,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CC6(C)C.O67.c17nc5ncc18.O45.C4(C)(C)C.c18cnn9c1.C19C[NH2+]C1 | [
346.22375155609,
0.6111111111111112,
7,
2,
3,
7,
25,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cn1cc2cc5ccc2n1.c15ccc(S7(=O)=O)cc1.N76.C16CC1 | [
327.104147784,
0.23529411764705882,
5,
1,
4,
6,
23,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
Cn1cc2cc5ccc2n1.c15cnc(=O)n7c1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cnn7c(=O)c1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 | [
333.17098771209,
0.3,
5,
3,
5,
5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
Cn1cc2cc5ccc2n1.c15ccc(=O)n6n1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cn6c(=O)cn1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cn6c(=O)cn1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cn7c(=O)cn1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC7.O87.C85=O.c15c(C)[nH]c2ncc6nc12.c16ccc2nn(C)cc2c1 | [
335.13822478400004,
0.2222222222222222,
7,
1,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15ccc(=O)n6n1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cnc(=O)n6c1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC4.O64.C69=O.c19cc8c5nc17.O7C.O5C.c18ccc2nn(C)cc2c1 | [
341.13755608800005,
0.2777777777777778,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7C.S74.c14ccc5cc1.c15cc6ncn1.N16CCN(C)C(=O)C1 | [
342.151432324,
0.3888888888888889,
5,
0,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2cc4ccc2n1.c14ccc(F)c(S5(=O)=O)c1.N5(C)C | [
333.094725972,
0.1875,
5,
0,
3,
7,
23,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1cc2cc8ccc2n1.c18cc7c4cc15.C5C6=O.O6C.O4C.O7C | [
340.14230711999994,
0.2631578947368421,
6,
0,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16c5cc7c2c1OCO2.O7C.C85=O.O8C | [
340.105921612,
0.2222222222222222,
7,
0,
4,
7,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15ccnn7c1=O.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15cnn7c(=O)c1.C76.c16ccc(F)cc1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2cc5ccc2n1.c15ccnn7c1=O.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC4C.S45.c15ccc8cc1.c18nc6nc7n1.O6C.N17CCOCC1 | [
346.14634694399996,
0.47058823529411764,
6,
0,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C67=O.c17ccc5c8c1.c18cnn9c1.C19C[NH2+]C1.C5(F)(F)F | [
340.12673786409005,
0.375,
5,
2,
3,
8,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O75.C78=O.c18ncoc1%10.c1%10cccc9c1.c19cnn6c1.C16C[NH2+]C1 | [
339.14516688809005,
0.2777777777777778,
7,
2,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc7ccc16.c16c[nH+]c8[nH]1.[C@@H]18CCCN1.c17cnn9c1.C19C[NH2+]C1 | [
336.20514760818,
0.3684210526315789,
6,
5,
5,
6,
25,
4,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
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