input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO4.c14cc7c5cc18.c18cc6ncc1F.O6C.C15OCCO1.O7C | [
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CO7.c17cc5c(F)cn1.c15cccc2cc6cn12.[C@@H]16C[NH2+]CCO1 | [
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CO7.c17cc5c(F)cn1.c15cccc2cc6cn12.[C@H]16C[NH2+]CCO1 | [
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Cc1ccc4cc18.c18ccc7nn1.N17CCC[C@H]5C1.C65=O.O6C.O4C | [
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Cc1ccc4cc18.c18ccc7nn1.N17CCC[C@@H]5C1.C65=O.O6C.O4C | [
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CO7.c17cc5c(F)cn1.c15ccnn6c1=O.C64.c14cccc(F)c1 | [
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CN1CC[NH+]7CC1.C75.c15ccc4c8c1.c18cc6ncc1F.O6C.O4C | [
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CO7.c17cc5c(F)cn1.c15cn6c(=O)cn1.C64.c14cccc(F)c1 | [
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CCCC5.N53.S3(=O)(=O)c1ccc4cc1.c14cc6ncc1F.O6C | [
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CO4.c14cc8c(F)cn1.c18ccc5cc1.C65=O.N67.[C@H]17CC[C@H]([NH3+])CC1 | [
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CO4.c14ccc8cc15.C75.[NH+]17CCOCC1.c18cc6ncc1F.O6C | [
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CO4.c14cc5ccc18.c18cc6ncc1F.O6C.C75.[NH+]17CCOCC1 | [
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Cc1[nH]nc2ccc8cc12.c18ccc5c7n1.C67=O.O6C.C45=O.O4C | [
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CO6.c16cc5c(F)cn1.c15cccc2c1C1(CCOCC1)C(=O)N2 | [
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CO6.c16cc5c(F)cn1.c15ccc4cc1.C4CC7=O.N17CCOCC1 | [
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CO6.c16cc8c7cc14.O4C.c17cc3ncc1F.O3C.C8C5=O.O5C | [
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CN(OC)C4=O.c14c(F)cc3cc1F.c13cc5ncc1F.O5C | [
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CO6.c16cc5c(F)cn1.c15ccc2c(c1)NC(=O)C21CCOCC1 | [
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CO6.c16cc5c(F)cn1.c15cccc2c1NC(=O)C21CCOCC1 | [
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CO7.c17cc5c(F)cn1.c15cn6c(=O)cn1.C64.c14ccc(F)cc1 | [
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CO6.c16cc5c(F)cn1.c15ccc2c(c1)C1(CCOCC1)C(=O)N2 | [
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CO6.c16cc4c(F)cn1.c14cc3ccc15.O5C(F)(F)F.C3(N)=O | [
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CO7.c17cc5c(F)cn1.c15ccc(=O)n6n1.C64.c14ccccc1F | [
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CO4.c14ccc8c5c1.C75.[NH+]17CCOCC1.c18cc6ncc1F.O6C | [
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CO7.c17cc5c(F)cn1.c15cnc(=O)n6c1.C64.c14ccccc1F | [
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CO7.c17cc5c(F)cn1.c15cn6c(=O)cn1.C64.c14ccccc1F | [
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CO7.c17cc5c(F)cn1.c15ccc(=O)n6n1.C64.c14ccc(F)cc1 | [
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CO4.c14cc5cc2c1OCC(C7=O)=C2.O7C.c15cc6ncc1F.O6C | [
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CO7.c17cc5c(F)cn1.c15ccnn6c1=O.C64.c14ccccc1F | [
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CO7.c17cc5c(F)cn1.c15cnn6c(=O)c1.C64.c14ccccc1F | [
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CO4.c14cc8c(F)cn1.c18cccc5c1.C65=O.N67.[C@H]17CC[C@H]([NH3+])CC1 | [
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CO7.c17cc5c(F)cn1.c15cnn6c(=O)c1.C64.c14cccc(F)c1 | [
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CO7.c17cc5c(F)cn1.c15ccc2nnc6n2c1.C16CCOCC1 | [
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CO7.c17cc5c(F)cn1.c15cnn6c(=O)c1.C64.c14ccc(F)cc1 | [
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CO7.c17cc5c(F)cn1.c15ccnn6c1=O.C64.c14ccc(F)cc1 | [
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Cc1ccc4cc18.c18nccc7n1.N17CCC5CC1.C65=O.O6C.O4C | [
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Cc1ccc4cc15.c15ncc(C)cc18.[C@H]18C[NH2+]C[C@@H]17.C67=O.O6C.O4C | [
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CN(OC)C5=O.[C@@H]15CCc2cc4ccc2O1.c14cc6ncc1F.O6C | [
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CN(OC)C5=O.[C@H]15CCc2cc4ccc2O1.c14cc6ncc1F.O6C | [
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CC6.O56.C5(=O)C8.c18ccc7cc19.N39.C3(C)=O.c17cc4ncc1F.O4C | [
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Cc1ccc3cc17.c17ncccc18.C58=O.N56.C6CC4.[NH+]4(C)C.O3C | [
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Cc1ccc6cc18.c18ccc(S7(=O)=O)cn1.N47.C45.C15CC1.O6C | [
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Cc1ccc7cc15.c15ccc4cn1.C64.N16C(=O)NC(C)(C)C1=O.O7C | [
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CC4.O64.C6(=O)C5.n15ccc2c8ncnc21.c18cc7ccc1C.O7C | [
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CC7.O87.C85=O.c15cn(C)c2c6ncnc12.c16ccc2n[nH]c(C)c2c1 | [
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Cc1ccc6cc14.c14ncccc1S5(=O)=O.N15CCCC1.O6C | [
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CC7.O67.C64=O.N14CCc2nnc8cc2C1.c18cc5ccc1C.O5C | [
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CC4.O64.C67=O.c17nnc5nc18.S5C.c18ccc2n[nH]c(C)c2c1 | [
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Cc1[nH]nc2ccc6cc12.c16nc7nc2[nH]ccc12.N17CCOCC1 | [
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Cc1ccc4cc18.c18nccnc17.N17CCC5CC1.C65=O.O6C.O4C | [
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CC7.O87.C85=O.c15nc6c2c(ccn2C)n1.c16ccc2n[nH]c(C)c2c1 | [
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Cc1[nH]nc2ccc5cc12.c15ncccc1S6(=O)=O.N16CCCC1 | [
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Cc1cnc7nc15.c15ccc2n[nH]c(C)c2c1.N17CCC6CC1.C6[NH3+] | [
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CC7.O87.C8(=O)C5.n15ccc2c6ncnc21.c16ccc2n[nH]c(C)c2c1 | [
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Cc1[nH]nc2ccc5cc12.c15ccc6cn1.C76.N17C(=O)NC(C)(C)C1=O | [
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Cc1[nH]nc2ccc8cc12.c18ncccc15.C65=O.N64.C4CC7.[NH+]7(C)C | [
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Cc1[nH]nc2ccc5cc12.c15nc2c(C)nc(N)nc2n6c1=O.C6(C)C | [
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Cc1[nH]nc2ccc5cc12.c15ccc(S6(=O)=O)cn1.N16CCCC1 | [
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CC5.O85.C87=O.N17CCc2nnc6cc2C1.c16ccc2n[nH]c(C)c2c1 | [
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Cc1[nH]nc2ccc6cc12.c16ccc7cc1.[C@H]17CC2(C[NH2+]C2)C(=O)N1 | [
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Cc1[nH]nc2ccc6cc12.c16ccc7cc1.[C@@H]17CC2(C[NH2+]C2)C(=O)N1 | [
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2
] |
Cc1[nH]nc2ccc5cc12.c15cc6c2c(c1)NC(=O)CO2.C76=O.O7C | [
337.10625595999994,
0.16666666666666666,
7,
2,
4,
7,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC7.N764.C6C.S4(=O)(=O)c1ccc5nc1.c15ccc2n[nH]c(C)c2c1 | [
344.1306968800001,
0.29411764705882354,
6,
1,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15cc4ccc16.O6C.C4[C@H]([NH3+])C7=O.O7C | [
340.16556798408993,
0.2631578947368421,
6,
4,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc6cc12.c16ccc(S7(=O)=O)cn1.N87.C85.C15CC1 | [
342.115046816,
0.29411764705882354,
6,
2,
4,
7,
24,
5,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC4.O64.C6(=O)C7.S75.c15cncc8n1.c18ccc2n[nH]c(C)c2c1 | [
328.0993967520001,
0.25,
6,
1,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc4cc12.c14ccc(S5(=O)=O)cn1.N65.C6(C)C | [
330.115046816,
0.25,
6,
2,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc4cc12.c14ncccc1S5(=O)=O.N65.C6(C)C | [
330.115046816,
0.25,
6,
2,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc6cc12.c16nc8nc7n1.N18CCCC1.N17CCCC1 | [
349.20149373600003,
0.47368421052631576,
7,
1,
5,
7,
26,
3,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
CC7.O87.C85=O.[C@@H]15CCc2nnc6cc2C1.c16ccc2n[nH]c(C)c2c1 | [
336.15862588000005,
0.3684210526315789,
6,
1,
4,
6,
25,
3,
0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
CC7.O87.C85=O.[C@H]15CCc2nnc6cc2C1.c16ccc2n[nH]c(C)c2c1 | [
336.15862588000005,
0.3684210526315789,
6,
1,
4,
6,
25,
3,
0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15cc(S6(=O)=O)ccn1.N16CCCC1 | [
342.115046816,
0.29411764705882354,
6,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.O45.c15nnc8cc19.c18ccc2n[nH]c(C)c2c1.C69=O.O67.C7C | [
326.13789043599996,
0.29411764705882354,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15ncnc2ccc(S(C)(=O)=O)cc12 | [
338.08374668799996,
0.11764705882352941,
6,
1,
4,
7,
24,
2,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15ccc6cc1.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
2,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc8cc12.c18cc7nc5c1.C67=O.O6C.C45=O.O4C | [
325.10625595999994,
0.17647058823529413,
7,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc8cc12.c18cc5c7nc14.O4C.O7C.C65=O.O6C | [
327.12190602399994,
0.23529411764705882,
7,
1,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15ccc(S7(=O)=O)cc1.N76.C16CC1 | [
327.104147784,
0.23529411764705882,
5,
2,
4,
6,
23,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
Cc1[nH]nc2ccc5cc12.c15ccc4cc1.C4(C7=O)C6=O.O7C.O6C | [
338.12665705599994,
0.21052631578947367,
6,
1,
3,
6,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15cccc6c1.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
2,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc4cc12.c14cc5ccc1S(C)(=O)=O.C65=O.O6C | [
344.0830779919999,
0.17647058823529413,
6,
1,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc4cc12.c14ccc5c(S(C)(=O)=O)c1.C65=O.O6C | [
344.0830779919999,
0.17647058823529413,
6,
1,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ccc7cc18.c18cc5ccc14.O4C.C5[C@H]([NH3+])C6=O.O6C.O7C | [
330.16998466808997,
0.3157894736842105,
5,
3,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15ccc(S(=O)(=O)[C@H]2CCNC2)cc1 | [
341.119797848,
0.2777777777777778,
5,
2,
4,
6,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc5cc12.c15ccc(S(=O)(=O)[C@@H]2CCNC2)cc1 | [
341.119797848,
0.2777777777777778,
5,
2,
4,
6,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc6cc12.c16cccc2[nH+]c7cn12.[C@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
4,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cc1[nH]nc2ccc6cc12.c16cccc2[nH+]c7cn12.[C@@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
4,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cc1[nH]nc2ccc5cc12.c15ccccc16.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
2,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc6cc12.c16ccc7nc1.O87.C8C5.[NH+]15CCOCC1 | [
339.18155239608996,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc5cc12.c15cnc(F)c6c1.C76=O.N17CCOCC1 | [
340.133554004,
0.2777777777777778,
6,
1,
4,
7,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc4cc12.c14ccc(F)c(S5(=O)=O)c1.N5(C)C | [
333.094725972,
0.1875,
5,
1,
3,
7,
23,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc8cc12.c18cnc7c5c1.C67=O.O6C.C45=O.O4C | [
325.10625595999994,
0.17647058823529413,
7,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc5cc12.c15ccc6cc1.N16CCS(=O)(=O)CC1 | [
341.11979784799996,
0.2777777777777778,
5,
1,
4,
6,
24,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1ccc6cc14.c14cc(S5(=O)=O)ccn1.N15CCCC1.O6C | [
332.1194635,
0.35294117647058826,
5,
0,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1[nH]nc2ccc6cc12.c16ccc2c(c1)N1C(=[NH+]NC(=O)[C@@H]1C)CO2 | [
348.14550123609,
0.21052631578947367,
7,
3,
5,
7,
26,
1,
0,
0,
2,
2,
2,
1,
3,
0,
0,
0
] |
Cc1[nH]nc2ccc8cc12.c18c5ccnc17.C67=O.O6C.C45=O.O4C | [
325.10625595999994,
0.17647058823529413,
7,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc5cnc16.C76=O.N17CCOCC1.c15ccc2n[nH]c(C)c2c1 | [
336.15862588000005,
0.3157894736842105,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1[nH]nc2ccc8cc12.c18ccc5nc17.C67=O.O6C.C45=O.O4C | [
325.10625595999994,
0.17647058823529413,
7,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
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