input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO7.C76=O.c16cnc2cc9cnc2c1.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
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Cc1ccccc17.c17nc2c6ncnc2o1.c16cnn8c1.C18C[NH2+]C1 | [
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c1cc(F)ccc17.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
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c1coc5c1.c15cc8c6nn1.c16cnn7c1.C17C[NH2+]C1.C8(F)(F)F | [
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c1cnccc17.c17nc6c2ccsc2n1.c16cnn8c1.C18C[NH2+]C1 | [
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c1cncc7c1.c17nc6c2ccsc2n1.c16cnn8c1.C18C[NH2+]C1 | [
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CO7.C7(=O)C%10.c1%10c[nH]c2nccc9c12.c19ccc6cc1.C56=O.N58.C18CC1 | [
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c1cc9c(=O)n6c1.C16CCOCC1.c19ccc8cc1.C78=O.N75.C15CC1 | [
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Cc1nc7cc9n1.O75.c15ccc8cc1.O8C.c19cnn6c1.C16C[NH2+]C1 | [
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c1ccc2nc6nc7c2c1.c16ccncc1.c17cnn8c1.C18C[NH2+]C1 | [
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c1ccnc5c1.c15nc8cc6n1.C8(F)(F)F.c16cnn7c1.C17C[NH2+]C1 | [
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c1ccc7cc1.c17nsc2c6ncnc12.c16cnn8c1.C18C[NH2+]C1 | [
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CO8.c18ccc2nc7nc6c2c1.C7(F)(F)F.c16cnn5c1.C15C[NH2+]C1 | [
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CC4.O64.C67=O.c17cnc5nc18.c18ccc2cn(C)nc2c1.S5C | [
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c1cc6ccc19.c19ccc2nc8ccc2c1.C8(N)=O.C76=O.N75.C15CC1 | [
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CO7.C76=O.c16nc2[nH]ccc2cc19.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
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c1ccc9c%10c1.C5%10.N15CC[NH2+]CC1.c19ccc6cc1.C76=O.N78.C18CC1 | [
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CC4.O64.C6(=O)C7.c17cnc5nc18.c18ccc2cn(C)nc2c1.S5C | [
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Cn1cc2ccc6cc2n1.c16cc2[nH]c5cc2c7n1.C85=O.O8C.O7C | [
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Cn1cc2ccc7cc2n1.c17cc6ccn1.c16cc2c([nH]1)CCNC2=O | [
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CC7.O87.C85=O.c15cn(C)c2c6ncnc12.c16ccc2cn(C)nc2c1 | [
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CC7.N764.C6C.S4(=O)(=O)c1ccc5nc1.c15ccc2cn(C)nc2c1 | [
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Cn1cc2ccc6cc2n1.c16ncc7cn1.O87.C85.C15CC[NH+](C)CC1 | [
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Cn1cc2ccc6cc2n1.c16ncnc2c1nnn27.c17ccccc1 | [
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CC7.O87.C85=O.[C@@H]15CCc2nnc6cc2C1.c16ccc2cn(C)nc2c1 | [
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CC7.O87.C85=O.[C@H]15CCc2nnc6cc2C1.c16ccc2cn(C)nc2c1 | [
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CC4.O45.c15nnc8cc19.c18ccc2cn(C)nc2c1.C69=O.O67.C7C | [
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Cn1cc2ccc6cc2n1.c16nc8nc7n1.N18CCCC1.N17CCCC1 | [
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Cn1cc2ccc5cc2n1.c15nc7nc6n1.O7C.N16CCCCCC1 | [
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CC5.O85.C87=O.N17CCc2nnc6cc2C1.c16ccc2cn(C)nc2c1 | [
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CC6(C)C.N65.S5(=O)(=O)c1ccc4nc1.c14ccc2cn(C)nc2c1 | [
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CC4.O64.C6(=O)C7.S75.c15cncc8n1.c18ccc2cn(C)nc2c1 | [
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Cn1cc2ccc6cc2n1.c16ccc5cn1.C85=O.N87.c17nncs1 | [
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Cn1cc2ccc5cc2n1.c15ccc6cn1.c16nc7no1.C7C8.O8C | [
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Cc1nccc5n1.c15nc7cc6n1.c16ccc2cn(C)nc2c1.C87.O8C | [
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Cn1cc2ccc5cc2n1.c15ncnc2ccc(S(C)(=O)=O)cc12 | [
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Cc1cnc7nc15.c15ccc2cn(C)nc2c1.N17CCC6CC1.C6[NH3+] | [
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CC7.O87.C85=O.c15nc6c2c(ccn2C)n1.c16ccc2cn(C)nc2c1 | [
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CC7.O87.C8(=O)C5.n15ccc2c6ncnc21.c16ccc2cn(C)nc2c1 | [
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CC7.O87.C85=O.c15nc6c2ccncc2n1.c16ccc2cn(C)nc2c1 | [
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Cn1cc2ccc6cc2n1.c16ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 | [
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Cn1cc2ccc6cc2n1.c16c5cc7c2c1OCO2.O7C.C85=O.O8C | [
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Cn1cc2ccc5cc2n1.c15ccc6cc1.C76=O.N17CC[NH+](C)CC1 | [
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Cn1cc2ccc6cc2n1.c16ccc2nc7nn2c1.C17CC[NH2+]CC1 | [
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Cn1cc2ccc5cc2n1.c15cccc6c1.C176CCOCC1.C7(N)=O | [
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Cn1cc2ccc6cc2n1.c16ccc7cc1.O87.C8C5.[NH+]15CCOCC1 | [
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Cn1cc2ccc5cc2n1.c15ccc4cc1.C4(C7=O)C6=O.O7C.O6C | [
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CC7.O87.C85=O.c15c(C)[nH]c2ncc6nc12.c16ccc2cn(C)nc2c1 | [
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Cn1cc2ccc5cc2n1.c15cnc(=O)n7c1.C76.c16ccc(F)cc1 | [
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CC8.N18CC[NH+]7CC1.C75.c15ccc6nc1.c16ccc2cn(C)nc2c1 | [
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Cn1cc2ccc5cc2n1.c15cnn7c(=O)c1.C76.c16cccc(F)c1 | [
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Cn1cc2ccc5cc2n1.c15cnc(=O)n7c1.C76.c16cccc(F)c1 | [
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CCC6.N65.S5(=O)(=O)c1ccc4cc1.c14ccc2cn(C)nc2c1 | [
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CC5.O75.C7(=O)C8.c18coc2ccc9cc12.c19cnn6c1.C16C[NH2+]C1 | [
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CC6C.N65.S5(=O)(=O)c1ccc4cc1.c14ccc2cn(C)nc2c1 | [
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Cn1cc2ccc5cc2n1.c15ccc(=O)n7n1.C76.c16ccccc1F | [
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Cn1cc2ccc5cc2n1.c15ccccc16.C76=O.N17CCC([NH3+])CC1 | [
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Cn1cc2ccc6cc2n1.c16ccc5cc1.C85=O.N87.C17CC[NH2+]CC1 | [
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CC6=O.N67.c17ccc4cc18.c18cnn5c1.C15C[NH2+]C1.O4C(F)(F)F | [
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Cc1ccc7cc1.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
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c1cc2[nH]cc8c2cc17.c17cnn6c1.C16C[NH2+]C1.C8C9.[NH+]19CCCC1 | [
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0,
2,
2,
1,
2,
3,
0,
2,
2
] |
CC5.O75.C78=O.c18ncoc1%10.c1%10ccc9cc1.c19cnn6c1.C16C[NH2+]C1 | [
339.14516688809005,
0.2777777777777778,
7,
2,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.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
] |
Cc1ccccc17.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
326.14116480409007,
0.23529411764705882,
6,
2,
4,
7,
24,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.c15cccc6c1.C76=O.N17CCC([NH3+])CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.c15ccc6cc1.C76=O.N17CCC([NH3+])CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2ccc6cc2n1.c16ccccc15.C85=O.N87.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2ccc6cc2n1.c16cccc2[nH+]c7cn12.[C@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
3,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cn1cc2ccc6cc2n1.c16cccc2[nH+]c7cn12.[C@@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
3,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
c1ccc(F)c7c1.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
330.11609292809,
0.1875,
6,
2,
4,
8,
24,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO5.c15ccc6cc1.C76=O.N78.c18ccc9cc1.c19cnn%10c1.C1%10C[NH2+]C1 | [
349.16590233209007,
0.2,
6,
3,
4,
6,
26,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO5.c15ccc6cc1.C76=O.N78.c18cccc9c1.c19cnn%10c1.C1%10C[NH2+]C1 | [
349.16590233209007,
0.2,
6,
3,
4,
6,
26,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.c15ccc(=O)n7n1.C76.c16ccc(F)cc1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2ccc6cc2n1.c16cccc5c1.C85=O.N87.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC8.c18cccc5c1.O75.c17nc9ncc1F.c19cnn6c1.C16C[NH2+]C1 | [
340.15681486809007,
0.2777777777777778,
6,
2,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cccc7c1.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
326.14116480409007,
0.23529411764705882,
6,
2,
4,
7,
24,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cnc6nc15.c15c(F)cccc1F.c16cnn7c1.C17C[NH2+]C1 | [
328.13682837209,
0.23529411764705882,
5,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O75.C78=O.c18c9nc2ccccc2c1C.c19cnn6c1.C16C[NH2+]C1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.c18ccccc15.O75.c17nc9ncc1F.c19cnn6c1.C16C[NH2+]C1 | [
340.15681486809007,
0.2777777777777778,
6,
2,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.c15ccc(=O)n7n1.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2ccc5cc2n1.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
] |
Cc1nc9nc(C)c15.c19cnn6c1.C16C[NH2+]C1.C58.c18ccc7cc1.O7C | [
350.19753680809,
0.35,
6,
2,
4,
6,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2ccc5cc2n1.c15cc4ccc16.O6COC.C4C7=O.O7C | [
340.14230711999994,
0.2631578947368421,
6,
0,
3,
6,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC8.c18ccc5cc1.O75.c17nc9ncc1F.c19cnn6c1.C16C[NH2+]C1 | [
340.15681486809007,
0.2777777777777778,
6,
2,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc7cc(F)c1.O87.c18nc6ncc1F.c16cnn5c1.C15C[NH2+]C1 | [
330.11609292809004,
0.1875,
6,
2,
4,
8,
24,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.O64.C69=O.c19cc8c5nc17.O7C.O5C.c18ccc2cn(C)nc2c1 | [
341.13755608800005,
0.2777777777777778,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16ncnc2c1nnn28.C87.c17ccccc1 | [
341.13889348000004,
0.10526315789473684,
7,
0,
5,
7,
26,
3,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
Cn1cc2ccc4cc2n1.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
] |
CC4.O64.C67=O.c17cnc5nc18.c18ccc2nn(C)cc2c1.S5C | [
328.09939675199996,
0.25,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1cc2cc6ccc2n1.c16cc2[nH]c5cc2c7n1.C85=O.O8C.O7C | [
336.12224037199996,
0.16666666666666666,
7,
1,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1cnc7nc15.c15ccc2nn(C)cc2c1.N17CCC6CC1.C6[NH3+] | [
337.21352122009,
0.42105263157894735,
6,
3,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2cc7ccc2n1.c17cc6ccn1.c16cc2c([nH]1)CCNC2=O | [
343.143310164,
0.15,
6,
2,
5,
6,
26,
2,
0,
0,
1,
1,
1,
3,
4,
0,
0,
0
] |
CC4.O64.C6(=O)C7.c17cnc5nc18.c18ccc2nn(C)cc2c1.S5C | [
342.11504681599996,
0.29411764705882354,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.O87.C85=O.c15cn(C)c2c6ncnc12.c16ccc2nn(C)cc2c1 | [
335.13822478400004,
0.2222222222222222,
7,
0,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cn1cc2ccc5cc2n1.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
] |
Cn1cc2ccc5cc2n1.c15cn7c(=O)cn1.C76.c16ccc(F)cc1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2ccc5cc2n1.c15ccnn6c1=O.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
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