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3.57k
| mc_labels
sequence |
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CC4C.O43.c13ccc5cc1Cl.c15ccc(S(N)(=O)=O)c(F)n1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19cc6ncn1.N16CCOCC1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19nccnc16.N16CC[NH2+]CC1 | [
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CS(=O)(=O)c1cc4ncn1.c14cccnc16.O56.C57.c17ccccc1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19cncc6n1.N16CC[NH2+]CC1 | [
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c1ccc8cc1.C78.O75.c15ncccc16.c16ncnc2c1CC[NH2+]CC2 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19ccnc6n1.N16CC[NH2+]CC1 | [
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c1cc2c(cc15NC(=O)C21CC[NH2+]CC1.c15cc6cc(F)c1.C6(=O)[O-] | [
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c1cc4ccc18.c18cc7cc(F)c1.C7(=O)[O-].O64.C6C5.[NH+]15CCOCC1 | [
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c1cc4cc6c1.C54=O.N15CCOCC1.c16cc7cc(F)c1.C7(=O)[O-] | [
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c1cc2c(cc15C1(CC[NH2+]CC1)C(=O)N2.c15cc6cc(F)c1.C6(=O)[O-] | [
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CS(=O)(=O)c1ccc4nn1.c14cccnc16.O56.C57.c17ccccc1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19ccc6nn1.N16CCOCC1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19cncc6n1.N16CCOCC1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19nccc6n1.N16CC[NH2+]CC1 | [
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C[C@@H]1CC(=O)Nc2ncnc5c21.c15cccnc17.O67.C68.c18ccccc1 | [
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C[C@H]1CC(=O)Nc2ncnc5c21.c15cccnc17.O67.C68.c18ccccc1 | [
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c1cc2nc5nn2cc17.c17cc6cc(F)c1.C6(=O)[O-].C15CC[NH2+]CC1 | [
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CO5.C54=O.c14ccc6cc17.C37=O.O3C.c16cc8cc(F)c1.C8(=O)[O-] | [
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CS(=O)(=O)c1ccnc4n1.c14cccnc16.O56.C57.c17ccccc1 | [
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c1cc2c5nnn2cc17.c17cc6cc(F)c1.C6(=O)[O-].[C@@H]15CCC[NH2+]1 | [
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c1cc2c5nnn2cc17.c17cc6cc(F)c1.C6(=O)[O-].[C@H]15CCC[NH2+]1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19nccc6n1.N16CCOCC1 | [
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CO5.C54=O.c14cc7cc6c1.C37=O.O3C.c16cc8cc(F)c1.C8(=O)[O-] | [
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CO5.C54=O.c14ccc8c6c1.c16cc7cc(F)c1.C7(=O)[O-].C38=O.O3C | [
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C[C@H]1C(=O)Nc2ncnc5c21.c15cccnc17.O67.C68.c18ccccc1 | [
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C[C@@H]1C(=O)Nc2ncnc5c21.c15cccnc17.O67.C68.c18ccccc1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19ccc6nn1.N16CC[NH2+]CC1 | [
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CS(=O)(=O)c1nccc4n1.c14cccnc16.O56.C57.c17ccccc1 | [
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C[NH+]1CCN6CC1.C64=O.c14ccc5cc1.c15cc7cc(F)c1.C7(=O)[O-] | [
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c1cc7cc4c1.C157CCOCC1.C5(N)=O.c14cc6cc(F)c1.C6(=O)[O-] | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19ccnc6n1.N16CCOCC1 | [
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CN1CC(=O)Nc2cnc5nc21.c15cccnc17.O67.C68.c18ccccc1 | [
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c1ccc7cc1.C67.O64.c14ncccc15.c15cccc(S(=O)(=O)[O-])n1 | [
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c1ccc(S5(=O)=O)c6c1.c16cc4cc(F)c1.C4(=O)[O-].N15CCCC1 | [
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CO4.c14cc7c8c2c1OCO2.c18cc5cc(F)c1.C5(=O)[O-].C67=O.O6C | [
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Cc1cc2c(c5n1)C(=O)NC2=O.c15cccnc17.O67.C68.c18ccccc1 | [
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CN6C.C68=O.c18cncc7n1.c17cccnc15.O45.C49.c19ccccc1 | [
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c1ccc6cc1.C76.O75.c15ncccc19.c19cncc8n1.n18cncn1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19nccnc16.N16CCOCC1 | [
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CO6.C6(=O)C8.c18ccnc7n1.c17cccnc15.O45.C49.c19ccccc1 | [
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CC3=O.N34.c14ccc6cc17.C57=O.O5C.c16cc8cc(F)c1.C8(=O)[O-] | [
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CN6C.C68=O.c18ccc7nn1.c17cccnc15.O45.C49.c19ccccc1 | [
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Cn1c(O)cc2c5ncnc21.c15cccnc17.O67.C68.c18ccccc1 | [
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CC4.O54.C5(=O)C3=O.N37.c17ccc6cc1.c16cc8cc(F)c1.C8(=O)[O-] | [
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CC9.N79.C7%10=O.c1%10ccc5nn1.c15cccnc16.O46.C48.c18ccccc1 | [
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CC1(C)C(=O)Nc2ncnc5c21.c15cccnc17.O67.C68.c18ccccc1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19cnc6nc1.N16CC[NH2+]CC1 | [
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Cn1nnc8n1.c18ccc9cn1.c19cccnc15.O75.C76.c16ccccc1 | [
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CN1CCOc2c1cnnc25.c15cccnc17.O67.C68.c18ccccc1 | [
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CO6.C6(=O)C8.c18ncc7cn1.c17cccnc15.O45.C49.c19ccccc1 | [
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c1ccc%10cc1.C7%10.O75.c15ncccc18.c18cnc6nc1.O69.[C@H]19CC[NH2+]C1 | [
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c1ccc%10cc1.C7%10.O75.c15ncccc18.c18cnc6nc1.O69.[C@@H]19CC[NH2+]C1 | [
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CS(=O)(=O)c1ncc4cn1.c14cccnc16.O56.C57.c17ccccc1 | [
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CS(=O)(=O)c1cnc4nc1.c14cccnc16.O56.C57.c17ccccc1 | [
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CO6.c16c%10ncnc18.C1%10C[NH2+]C1.c18cccnc15.O75.C79.c19ccccc1 | [
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c1ccc8cc1.C78.O75.c15ncccc19.c19ncnc2[nH]cc6c12.C6(N)=O | [
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c1ccc6cc1.C76.O75.c15ncccc19.c19ccc8nc1.c18nn[n-]n1 | [
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c1ccc7cc1.C67.O64.c14ncccc15.c15ccccc1S(N)(=O)=O | [
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Cn1nnnc18.c18ccc9cn1.c19cccnc15.O75.C76.c16ccccc1 | [
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c1ccc6cc1.C76.O75.c15ncccc19.c19cncc8c1.c18nn[n-]n1 | [
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c1ccc6cc1.C76.O75.c15ncccc19.c19ccc8nc1.n18cnnn1 | [
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CO6.C6C8.n18nc7ccc1=O.c17cccnc15.O45.C49.c19ccccc1 | [
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c1cc2c(cc16CCCN2.c16nc7nc2[nH]ccc12.N17CCOCC1 | [
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25,
2,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
c1cc2c(cc15CCCN2.c15ccc(S7(=O)=O)cn1.N67.C68.C18CC1 | [
343.1354479120001,
0.3888888888888889,
5,
2,
4,
6,
24,
5,
0,
1,
1,
2,
1,
1,
2,
1,
0,
1
] |
CN6C.C68=O.c18ncc7cn1.c17cccnc15.O45.C49.c19ccccc1 | [
334.142975816,
0.15789473684210525,
6,
0,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C6C8.n18ncc7cc1=O.c17cccnc15.O45.C49.c19ccccc1 | [
337.142641468,
0.21052631578947367,
6,
0,
3,
6,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C6C8.n18nccc7c1=O.c17cccnc15.O45.C49.c19ccccc1 | [
337.142641468,
0.21052631578947367,
6,
0,
3,
6,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2c(cc15CCCN2.c15cc(S6(=O)=O)ccn1.N16CCCC1 | [
343.1354479120001,
0.3888888888888889,
5,
1,
4,
6,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO6.C67=O.c17ccc8nc15.C45=O.O4C.c18ccc2c(c1)CCCN2 | [
326.126657056,
0.2777777777777778,
6,
1,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CS(=O)c1ncc4cn1.c14cccnc16.O56.C57.c17ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS(=O)c1ncc4cn1.c14cccnc16.O56.C57.c17ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C6C8.n18cc7ncc1=O.c17cccnc15.O45.C49.c19ccccc1 | [
337.142641468,
0.21052631578947367,
6,
0,
3,
6,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2c(cc17CCCN2.c17ccc(S6(=O)=O)cn1.N65.C15CC1 | [
329.1197978480001,
0.35294117647058826,
5,
2,
4,
6,
23,
4,
0,
1,
1,
2,
1,
1,
2,
1,
0,
1
] |
C[NH+]4C.C4CC5.N65.C67=O.c17cccnc18.c18ccc2c(c1)CCCN2 | [
339.21793790409004,
0.4,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC5C.N54.S4(=O)(=O)c1cccnc16.c16ccc2c(c1)CCCN2 | [
331.1354479120001,
0.35294117647058826,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC5C.N54.S4(=O)(=O)c1ccc6nc1.c16ccc2c(c1)CCCN2 | [
331.1354479120001,
0.35294117647058826,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC3(C)C.O53.C5(=O)C6.c16ncc7cn1.c17cc4cc(F)c1.C4(=O)[O-] | [
331.10995879190995,
0.29411764705882354,
6,
0,
2,
7,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6.N16CC[NH+]4CC1.C47.c17ccc8nc1.c18cc5cc(F)c1.C5(=O)[O-] | [
343.1696051639999,
0.3684210526315789,
5,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc16.c16cc5cc(F)c1.C5(=O)[O-].C14CC(=O)NC(=O)C1 | [
326.08340969591,
0.16666666666666666,
5,
1,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.O64.C65=O.c15nnc7nc18.S7C.c18ccc2c(c1)CCCN2 | [
330.115046816,
0.375,
6,
1,
3,
7,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.[C@H]14CCN6C1.c16ccc5cn1.c15cc7cc(F)c1.C7(=O)[O-] | [
329.1539550999999,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]4C.[C@@H]14CCN6C1.c16ccc5cn1.c15cc7cc(F)c1.C7(=O)[O-] | [
329.1539550999999,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C64=O.c14ncnc2ccc5cc12.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859990995,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO3.c13cc8cc4c16.c16cc7cc(F)c1.C7(=O)[O-].O4C.C58=O.O5C | [
333.07798996790996,
0.17647058823529413,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc2c(cc15CCCN2.c15ccc(S6(=O)=O)cn1.N16CCCC1 | [
343.1354479120001,
0.3888888888888889,
5,
1,
4,
6,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
Cc1cnc6nc17.c17ccc2c(c1)CCCN2.N16CCC5CC1.C5[NH3+] | [
338.23392231609,
0.5,
5,
4,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1cnc5c(S6(=O)=O)c1.c15ccc2c(c1)CCCN2.N16CCCC1 | [
343.135447912,
0.3888888888888889,
5,
1,
4,
6,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCC5.N53.S3(=O)(=O)c1ccc4cc1.c14cc6cc(F)c1.C6(=O)[O-] | [
336.07113075991,
0.1875,
5,
1,
2,
7,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO5.C54=O.c14cccc8c16.c16cc7cc(F)c1.C7(=O)[O-].C38=O.O3C | [
331.06233990390996,
0.11764705882352941,
6,
0,
2,
7,
24,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.O64.C65=O.c15c(C)[nH]c2ncc8nc12.c18cc7cc(F)c1.C7(=O)[O-] | [
342.08955769590995,
0.17647058823529413,
7,
1,
3,
8,
25,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C65=O.c15cc7cc2c1OCC(=O)N2.c17ccc2c(c1)CCCN2 | [
338.126657056,
0.2631578947368421,
6,
2,
4,
6,
25,
2,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
CS5(=O)=O.N53.c13ccc(F)c4c1.c14cc6cc(F)c1.C6(=O)[O-] | [
326.03040881990995,
0.07142857142857142,
5,
1,
2,
8,
22,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc(S5(=O)=O)ccc14.c14cc7cc(F)c1.C7(=O)[O-].N56.C16CC1 | [
334.05548069591003,
0.1875,
5,
1,
3,
7,
23,
5,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CO5.C5(=O)C6C3=O.c16ccc7cc1.c17cc4cc(F)c1.C4(=O)[O-].O3C | [
345.0779899679099,
0.16666666666666666,
6,
0,
2,
7,
25,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc7ccc16.c16ccc2c(c1)CCCN2.[C@@H]17CC2(C[NH2+]C2)C(=O)N1 | [
334.19138880809,
0.38095238095238093,
4,
4,
5,
4,
25,
2,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
c1cc7ccc16.c16ccc2c(c1)CCCN2.[C@H]17CC2(C[NH2+]C2)C(=O)N1 | [
334.19138880809,
0.38095238095238093,
4,
4,
5,
4,
25,
2,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
CO4.c14ccc7cc16.c16ccc2c(c1)CCCN2.C7[C@H]([NH3+])C5=O.O5C | [
341.18596908009,
0.35,
5,
4,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
c1cc4cc6c1.C14CC(=O)NC(=O)C1.c16cc5cc(F)c1.C5(=O)[O-] | [
326.08340969591,
0.16666666666666666,
5,
1,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc4cc(F)c1.n14nc6ccc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
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