input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)OCCCO2 | [
341.18596908009,
0.35,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3.O35.c15ccc8c(C)n1.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15ncc8cc1C.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc9c8c1.c18ccc4cc1.C74=O.N75.C5C6.[NH+]6(C)C.N39.C3(C)=O | [
340.20195349209,
0.3,
5,
3,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cccc2c1NC(=O)CC2 | [
338.18630342808996,
0.3,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc9cc1.C19([NH3+])CCC1 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
C[NH+]4C.C4C6.N86.C89=O.c19ccc5cc1.c15ccc7nc1.N17CCCC1 | [
339.21793790409004,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.O86.C85=O.c15ccc4cc1.c14ccc9cc1.C39=O.N37.C7C%10.[NH+]%10(C)C | [
341.18596908009005,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14cc(F)cc(F)c13.O3C | [
335.15656077209,
0.2777777777777778,
4,
2,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18ccc5c3c1.O3C.O5C | [
329.18596908009,
0.3157894736842105,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc4ccc18.c18ccc9cc1.C39=O.N35.C5C6.[NH+]6(C)C.C74=O.O7C | [
341.18596908009,
0.3,
5,
2,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@H]1C(=O)Nc2ccc8cc21.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@@H]1C(=O)Nc2ccc8cc21.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1ccc4cc18.c18ccc9cc1.C39=O.N35.C5C6.[NH+]6(C)C.C74=O.O7C | [
341.18596908009,
0.3,
5,
2,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14cc(F)c3cc1F.O3C | [
335.15656077209,
0.2777777777777778,
4,
2,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)CCC(=O)N2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC7=O.N79.c19ccc8c(F)c1.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
344.17688161609004,
0.2631578947368421,
5,
3,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC7=O.N79.c19ccccc18.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
326.18630342809,
0.2631578947368421,
5,
3,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C79=O.c19ccc8cc1.c18ccc4cc1.C64.[NH+]6(C)C | [
327.22996538818006,
0.35,
4,
3,
2,
4,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC7=O.N79.c19ccc8cc1.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
326.18630342809,
0.2631578947368421,
5,
3,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18c5cc3cc1F.O3C.O5C | [
347.17654726808996,
0.3157894736842105,
5,
2,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc9cc1.c19ccc5cc1.C%105.n1%10ccnc1 | [
349.2022878400901,
0.23809523809523808,
5,
2,
3,
5,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3C.O35.c15cc8cnc1F.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
346.19253168009004,
0.3684210526315789,
5,
2,
2,
6,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ncc2ccc8cc2n1.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc9cc1.c19nnco1 | [
337.16590233209007,
0.21052631578947367,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O35.c15cc(C)c8cn1.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC19COC1.c19ccc5cc1.c15ccc7cc1.C87=O.N84.C4C6.[NH+]6(C)C | [
339.20670452409007,
0.38095238095238093,
4,
2,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C[NH+]7C.C7C%10.N8%10.C85=O.c15ccc9cc1.c19ccc4nc1.O46.C16CCC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cccc2cc(N)cnc12 | [
335.18663777609004,
0.2,
5,
4,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]5C.C5C6.N36.C39=O.c19ccc8cc1.c18cccc(F)c14.C74=O.O7C | [
345.16089720408996,
0.2631578947368421,
5,
2,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C79=O.c19ccc8cc1.c18ccc4cc1F.C34.O3C | [
331.18163264809,
0.3157894736842105,
4,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15cccn9c1=O.C19CCC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cccc2ccc(N)nc12 | [
335.18663777609004,
0.2,
5,
4,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6.O86.C85=O.c15cccc4c1.c14ccc9cc1.C39=O.N37.C7C%10.[NH+]%10(C)C | [
341.18596908009005,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccc3nc1.O3C(F)F | [
336.15180974008996,
0.29411764705882354,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cc(F)c2nc[nH]c2c1 | [
327.16156590009007,
0.2222222222222222,
5,
3,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6.O86.C85=O.c15ccccc14.c14ccc9cc1.C39=O.N37.C7C%10.[NH+]%10(C)C | [
341.18596908009005,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]8C.C8C%11.N9%11.C96=O.c16ccc5cc1.c15ccnc7c1.O47.C4%10.C1%10CC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cc(F)c2nccnc2c1 | [
339.16156590009007,
0.21052631578947367,
5,
2,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2[nH]c(=S)[nH]c2c1 | [
341.14305871209007,
0.2222222222222222,
5,
4,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]6C.C6C7.N87.C89=O.c19ccc5cc1.c15c4ncc2cc[nH]c12.O4C | [
339.18155239609,
0.2631578947368421,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cccc2c1CCC(=O)N2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N36.C39=O.c19ccc8cc1.c18cc4cc(F)c1.C74=O.O7C | [
345.16089720408996,
0.2631578947368421,
5,
2,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]1CCc2cc8ccc2C1.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
339.22996538818006,
0.38095238095238093,
4,
3,
3,
4,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3C.O35.c15ncccc18.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C76=O.c16ccc4cc1.c14ccccc1C=8.C=8C(=O)[O-] | [
338.16304256399997,
0.2,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc9cc8c1.C79=O.O7C.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
341.18596908009005,
0.3,
5,
2,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc9ccc18.c18ccc4cc1.C74=O.N75.C5C6.[NH+]6(C)C.N39.C3(C)=O | [
340.20195349209,
0.3,
5,
3,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N86.C87=O.c17ccc9cc1.c19cccc2c1NC(=O)C21CC1 | [
350.18630342808996,
0.3333333333333333,
5,
3,
4,
5,
26,
5,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cccc2nsnc12 | [
327.12740864809007,
0.23529411764705882,
5,
2,
3,
6,
23,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C8%10=O.c1%10ccc9cc1.c19ccc5cc1.C75.[NH+]17CCC1 | [
339.22996538818006,
0.38095238095238093,
4,
3,
3,
4,
25,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C[NH+]5C.C5C7.N97.C98=O.c18ccc6cc1.c16ccc2nnc%10n2c1.C1%10CC1 | [
350.19753680809,
0.35,
6,
2,
4,
6,
26,
6,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15cccc9c1.C19([NH3+])CCC1 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2c(N)cc[nH+]c2c1 | [
336.19391422818006,
0.2,
5,
5,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC8(C)C.c18ncncc14.c14ccc6cc1.C76=O.N73.C3C5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9(C)[NH3+].c19cccc5c1.c15ccc7cc1.C87=O.N84.C4C6.[NH+]6(C)C | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc8cc19.N79.C7(C)=O.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
340.20195349209,
0.3,
5,
3,
2,
5,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C79=O.c19ccc8cc1.c18cc4ccc1F.C34.O3C | [
331.18163264809,
0.3157894736842105,
4,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]8C.C8C%11.N9%11.C96=O.c16ccc5cc1.c15ccc7nc1.O47.C4%10.C1%10CC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]5C.C5C6.N36.C39=O.c19ccc8cc1.c18c4cccc1F.C74=O.O7C | [
345.16089720408996,
0.2631578947368421,
5,
2,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3C4.N64.C65=O.c15ccc7cc1.c17ccc(S(C)(=N)=O)cc1 | [
346.15837442809,
0.2777777777777778,
5,
3,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3C4.N64.C65=O.c15ccc7cc1.c17ccc(S(C)(=N)=O)cc1 | [
346.15837442809,
0.2777777777777778,
5,
3,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2cc(N)cnc2c1 | [
335.1866377760901,
0.2,
5,
4,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]5C.C5C6.N86.C87=O.c17ccc9cc1.c19cccc2c1C1(CC1)C(=O)N2 | [
350.18630342809,
0.3333333333333333,
5,
3,
4,
5,
26,
5,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2nc(N)ccc2c1 | [
335.1866377760901,
0.2,
5,
4,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccccc19.C19([NH3+])CCC1 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
[H]/N=C(\OC)c1cccc7c1.c17ccc5cc1.C65=O.N63.C3C4.[NH+]4(C)C | [
326.18630342809,
0.2631578947368421,
5,
3,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
[H]/N=C(/OC)c1cccc7c1.c17ccc5cc1.C65=O.N63.C3C4.[NH+]4(C)C | [
326.18630342809,
0.2631578947368421,
5,
3,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccn9c(=O)c1.C19CCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2[nH]cnc2c1F | [
327.16156590009007,
0.2222222222222222,
5,
3,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C79=O.c19ccc8cc1.c18ccc(F)c4c1.C34.O3C | [
331.18163264809,
0.3157894736842105,
4,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC8(C)C.c18ncc4cn1.c14ccc6cc1.C76=O.N73.C3C5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18c3cccc15.O3C.O5C | [
329.18596908009,
0.3157894736842105,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14c(F)ccc(F)c13.O3C | [
335.15656077209,
0.2777777777777778,
4,
2,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc4cc3n1.O3C(F)F.c14ccc8cc1.C78=O.N75.C5C6.[NH+]6(C)C | [
350.16745980409,
0.3333333333333333,
5,
2,
2,
7,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2ccc(=O)oc2c1 | [
337.15466895209,
0.2,
5,
2,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C79=O.c19ccc8cc1.c18ccc(F)c4c1.C64.[NH+]6(C)C | [
345.22054357618003,
0.35,
4,
3,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N39.C34=O.c14ccc8cc1.c18ccc5cc1.O75.C7(=O)C=C | [
339.17031901609,
0.2,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C78=O.c18ccc4cc1.c14cc(F)ccc16.N6(C)C | [
330.19761706009,
0.3157894736842105,
4,
2,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)NC(=S)C2 | [
340.14780974409,
0.2631578947368421,
4,
3,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3.O36.C69.c19cncc4c1.c14ccc5cc1.C85=O.N87.C7C%10.[NH+]%10(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccc(F)c3c1F.O3C | [
335.15656077209,
0.2777777777777778,
4,
2,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N86.C87=O.c17ccc9cc1.c19ccc2c(c1)NC(=O)C21CC1 | [
350.18630342808996,
0.3333333333333333,
5,
3,
4,
5,
26,
5,
0,
1,
1,
2,
2,
0,
2,
1,
0,
1
] |
CC7=O.N79.c19ccc(F)c8c1.c18ccc4cc1.C34=O.N35.C5C6.[NH+]6(C)C | [
344.17688161609004,
0.2631578947368421,
5,
3,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC9(C)[NH3+].c19ccc5cc1.c15ccc7cc1.C87=O.N84.C4C6.[NH+]6(C)C | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C79=O.c19ccc8cc1.c18cccc4c1F.C64.[NH+]6(C)C | [
345.22054357618003,
0.35,
4,
3,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccc3cc1.O3COC | [
329.18596908009,
0.3157894736842105,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.c14nc3ccc18.O3C.c18ccc9cc1.C79=O.N75.C5C6.[NH+]6(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc8c2nsnc12.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
341.14305871209007,
0.2777777777777778,
5,
2,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1cc3nc(C)c14.c14ccc8cc1.C78=O.N75.C5C6.[NH+]6(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ccc2nc(N)sc2c1 | [
341.14305871209007,
0.2222222222222222,
5,
4,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc(=O)n9c1.C19CCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[NH+]7C.C7C%10.N8%10.C85=O.c15ccc4cc1.c14ccc9cc1.C369.O3C.O6C | [
343.20161914409,
0.35,
5,
2,
2,
5,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]7C.C7C%10.N8%10.C85=O.c15ccc4cc1.c14ccc6cc19.C39.O3C.O6C | [
343.20161914409,
0.35,
5,
2,
2,
5,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccc(F)c3c1.O3COC | [
347.17654726808996,
0.3157894736842105,
5,
2,
2,
6,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc9cc1.[C@H]19CC[NH2+]C1 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc9cc1.[C@@H]19CC[NH2+]C1 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC3C.O35.c15cncc8c1.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cc(F)cc2nccnc12 | [
339.16156590009,
0.21052631578947367,
5,
2,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC9(C)[NH3+].c19ccccc15.c15ccc7cc1.C87=O.N84.C4C6.[NH+]6(C)C | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
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