input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
C[NH+]5C.C5C6.N76.C79=O.c19ccc8cc1.c18cnc3cc14.S4C.O3C | [
346.15837442809,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cnc2[nH]cc(F)c2c1 | [
327.16156590009,
0.2222222222222222,
5,
3,
3,
6,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1c8ccc5c13.O3C.O5C.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
343.20161914409005,
0.35,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccnc3c1.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+]7C.C7C%10.N3%10.C39=O.c19ccc4cc1.c14cccc5c1.N65.C86=O.O8C | [
342.18121804808993,
0.2631578947368421,
6,
3,
2,
6,
25,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc9cc1.c19ccccc15.C%105.n1%10ccnc1 | [
349.2022878400901,
0.23809523809523808,
5,
2,
3,
5,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O35.c15cc8cnc1F.c18ccc4cc1.C74=O.N76.C6C9.[NH+]9(C)C | [
332.17688161609004,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc3c4c1.c14ccc8cc1.C78=O.N75.C5C6.[NH+]6(C)C.O3COC | [
343.20161914409,
0.35,
5,
2,
2,
5,
25,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18cc5c3cc1F.O3C.O5C | [
347.17654726808996,
0.3157894736842105,
5,
2,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18ccc5c(F)c13.O3C.O5C | [
347.17654726808996,
0.3157894736842105,
5,
2,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc8c9c1.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
] |
Cc1c8cnc2nc(C)[nH]c12.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]6C.C6C9.N79.C74=O.c14ccc8cc1.c18ccc(F)c5c13.O3C.O5C | [
347.17654726808996,
0.3157894736842105,
5,
2,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14ccc(F)c(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+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18cc2nc[nH]c2cc1F | [
327.16156590009007,
0.2222222222222222,
5,
3,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3C5.N75.C79=O.c19ccc8cc1.c18ccc4c(F)c1.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+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15cncc9c1.c19ncco1 | [
337.16590233209,
0.21052631578947367,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4C6.N86.C87=O.c17ccc5cc1.c15ccc2[nH]cc9c2c1.C9[NH3+] | [
338.20956429218006,
0.25,
5,
6,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4C5.N75.C76=O.c16ccc8cc1.c18ncc(F)c2[nH]ccc12 | [
327.16156590009,
0.2222222222222222,
5,
3,
3,
6,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]5C.C5C6.N76.C78=O.c18ccc4cc1.c14cccnc13.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+]7C.C7C%10.N8%10.C85=O.c15ccc9cc1.c19ccnc4c1.O46.C16CCC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC5.O85.C86=O.c16cc2cc9ncc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC(C)(C)C7=O.N74.c14cccc5n1.c15cnn6c1.C16CC[NH2+]CC1 | [
328.21318687209003,
0.5,
6,
3,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cnc9nc1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc7ncc15.c15cnc(=O)n4c1.C46.c16ccccc1F.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc18.c18cc6ccc14.O4C.C56.N15CC[NH+](C)CC1.O7C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc7ncc15.c15cn4c(=O)cn1.C46.c16cccc(F)c1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cnc(=O)n4c1.C46.c16cccc(F)c1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cnn4c(=O)c1.C46.c16ccc(F)cc1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cnc(=O)n4c1.C46.c16ccc(F)cc1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCc2ccc8cc2C1.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
] |
CC1(C)CNc2cc8cnc21.c18ccc6cc1.C76=O.N74.C4C5.[NH+]5(C)C | [
339.21793790409004,
0.4,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc4ncc18.c18ccc6cc1.C76=O.N75.C15CC[NH2+]CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc7ncc15.c15ccc(=O)n4n1.C46.c16cccc(F)c1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15ccc(=O)n4n1.C46.c16ccccc1F.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc6ncc15.c15ccccc17.N87.C84=O.N49.C19CC[NH2+]CC1.O6C | [
341.19720246009,
0.3684210526315789,
6,
4,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc7ncc15.c15cnn4c(=O)c1.C46.c16ccccc1F.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cnn4c(=O)c1.C46.c16cccc(F)c1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cn4c(=O)cn1.C46.c16ccc(F)cc1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc4ncc15.c15cccc6c1.C76=O.N17CCC([NH3+])CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17cc4cc5n1.c15cnn6c1.C16CC[NH2+]CC1.C4(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C[NH+]5C.C5C6.N76.C79=O.c19ccc8cc1.c18cnc3c4c1.O3C.C4(F)F | [
350.16745980408996,
0.3333333333333333,
5,
2,
2,
7,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]6C.C6C7.N87.C89=O.c19ccc5cc1.c15cc4nc2[nH]ccc12.O4C | [
339.18155239609,
0.2631578947368421,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6(C)C.O86.C84=O.N47.c17cc5ncn1.c15cnn9c1.C19CC[NH2+]CC1 | [
345.20335046009006,
0.5294117647058824,
8,
3,
3,
8,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cncc9n1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc4ncc18.c18ccccc16.C76=O.N75.C15CC[NH2+]CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15ccc2nc6ccc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc7ncc18.c18ccc6cc14.O4C.C56.[NH+]15CCOCC1.O7C | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc7ncc15.c15ccnn4c1=O.C46.c16cccc(F)c1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc18.c18ccc4cc16.C56.[NH+]15CCOCC1.O4C.O7C | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc4ncc15.c15ccccc16.C76=O.N17CCC([NH3+])CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc4ncc15.c15ccc6cc1.C76=O.N17CCC([NH3+])CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15ccc8nc1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C[NH+]3C.C3C4.N64.C65=O.c15ccc7cc1.c17cnccc1/C=C/[NH+](C)C | [
340.22521435618,
0.3,
5,
3,
2,
5,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc6cc1.C86.O85.c15ccc9nn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc7ncc15.c15ccnn4c1=O.C46.c16ccccc1F.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15ccc(=O)n4n1.C46.c16ccc(F)cc1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15ccnn4c1=O.C46.c16ccc(F)cc1.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7ncc15.c15cn4c(=O)cn1.C46.c16ccccc1F.O7C | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.c18ccc6cc1.c16cnc7nc1.c17cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15ccnc8c1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.c18cc7nc6n1.c16ccccc1.c17cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cncnc19.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc7ncc18.c18ccc4c6c1.C56.[NH+]15CCOCC1.O4C.O7C | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15ccnc9n1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc6ncc15.c15ccc7cc1.N87.C84=O.N49.C19CC[NH2+]CC1.O6C | [
341.19720246009,
0.3684210526315789,
6,
4,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc4ncc18.c18cccc6c1.C76=O.N75.C15CC[NH2+]CC1.O4C | [
326.18630342808996,
0.3684210526315789,
5,
3,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc6ncc15.c15cccc7c1.N87.C84=O.N49.C19CC[NH2+]CC1.O6C | [
341.19720246009,
0.3684210526315789,
6,
4,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cnc9cn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15cc2ccccc2nc16.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2ccc9nc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15cccc8n1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc4nc5c1.O74.C7C(F)(F)F.c15cnn6c1.C16CC[NH2+]CC1 | [
327.14272227609,
0.4666666666666667,
5,
2,
3,
8,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.C85=O.c15cccc2cnc6cc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CS5.c15nc2ncnc6c2s1.c16cnn7c1.C17CC[NH2+]CC1 | [
333.09506296409006,
0.42857142857142855,
6,
2,
4,
8,
22,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18cccc7c1.c17ccnc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cnc5cc14.O74.C7C(F)(F)F.c15cnn6c1.C16CC[NH2+]CC1 | [
327.14272227609,
0.4666666666666667,
5,
2,
3,
8,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.C85=O.c15ccc2ccnc6c2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.c17ccc4c5n1.c15cnn6c1.C16CC[NH2+]CC1.C4(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15cccnc18.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccn2c6c[nH+]c2c1.c16cncc7n1.c17cnn8c1.C18CC[NH2+]CC1 | [
347.18474651218,
0.2631578947368421,
7,
3,
5,
7,
26,
3,
0,
0,
1,
1,
0,
4,
4,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cnnc9c1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.c17ccc4nc15.c15cnn6c1.C16CC[NH2+]CC1.C4(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2ccnc9c2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC6(C)C.O86.C84=O.N47.c17nccc5n1.c15cnn9c1.C19CC[NH2+]CC1 | [
345.20335046009006,
0.5294117647058824,
8,
3,
3,
8,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2nc9ccc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CS5.c15ncc2ccc6nc2n1.c16cnn7c1.C17CC[NH2+]CC1 | [
327.13864202809003,
0.375,
6,
2,
4,
7,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cnc6cc15.C85.[NH+]18CCCCC1.c16cnn7c1.C17CC[NH2+]CC1 | [
327.24119876818,
0.5789473684210527,
5,
3,
4,
5,
24,
4,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CCC7.N745.C4CC.c15cncc8n1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.24482134809,
0.6111111111111112,
6,
2,
3,
6,
24,
7,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CS5.c15ncc2c6nccc2n1.c16cnn7c1.C17CC[NH2+]CC1 | [
327.13864202809003,
0.375,
6,
2,
4,
7,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1c7cnc2c6ncnc12.c16cnn5c1.C15CC[NH2+]CC1.C7(F)(F)F | [
349.13830559209,
0.375,
6,
2,
4,
9,
25,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CCC7.N745.C4CC.c15cc8ncn1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.24482134809,
0.6111111111111112,
6,
2,
3,
6,
24,
7,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O74.C75=O.c15c(C)cc8nc1C.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1cc5cnc18.c18cnn6c1.C16CC[NH2+]CC1.C75=O.O74.C4(C)C | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.C85=O.c15ccc2c6nccc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CS5.c15nc6c2c(n1)CCCC2.c16cnn7c1.C17CC[NH2+]CC1 | [
330.17469318809,
0.5882352941176471,
5,
2,
4,
6,
23,
3,
0,
1,
1,
2,
0,
2,
2,
0,
1,
1
] |
CO8.c18ccc7cc1.c17ccnc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16c[nH]c2cc9ncc12.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CN8C.c18ccc7cc1.c17ccnc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
349.21352122009,
0.35,
6,
2,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.O84.C46%10.c1%10cc9nc(C)n1.c19cnn5c1.C15CC[NH2+]CC1.O67.C7C | [
346.22375155608995,
0.6111111111111112,
7,
2,
3,
7,
25,
7,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
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