input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
c1cnc8c6c1.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1.C6(N)=O | [
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24,
6,
0,
0,
1,
1,
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0,
1,
1
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CO8.C89=O.c19cnc5cn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
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1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
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0,
1,
1
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CO8.c18cc6c2c(c15C(=O)NC2.O5C.c16cnn7c1.c17ccccc1 | [
335.126991404,
0.15789473684210525,
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4,
6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[C@]([NH3+])(C4C7=O.c14cccc5c1.c15cnn6c1.c16ccccc1.O7C | [
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0,
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C[C@@]([NH3+])(C4C7=O.c14cccc5c1.c15cnn6c1.c16ccccc1.O7C | [
336.17065336408996,
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0,
0,
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0,
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Cc1cc6cnc15.C85=O.N18CCOCC1.c16cnn7c1.c17ccccc1 | [
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3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C89=O.c19cncc5n1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
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1,
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6,
25,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
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c1cc5ccc16.c16ncnc2c1C[NH2+]CC2.O85.C8C7.[NH+]17CCCCC1 | [
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5,
0,
0,
2,
2,
1,
1,
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0,
1,
1
] |
c1cc5ccc16.c16ncc2c(n1)CC[NH2+]C2.O85.C8C7.[NH+]17CCCCC1 | [
340.22521435618,
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5,
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5,
0,
0,
2,
2,
1,
1,
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0,
1,
1
] |
c1ccc8cc1.n18cc7cn1.c17ccc2nc6nn2c1.[C@H]16CC[NH2+]C1 | [
331.16657102809,
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0,
0,
1,
1,
1,
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0,
1,
1
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c1ccc8cc1.n18cc7cn1.c17ccc2nc6nn2c1.[C@@H]16CC[NH2+]C1 | [
331.16657102809,
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1,
1,
1,
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0,
1,
1
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Cn1cnc2c6ncnc21.c16ccc5cc1.O85.C8C7.[NH+]17CCCCC1 | [
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0,
1,
1,
1,
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3,
0,
1,
1
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c1ccc7cc1.n17cc6cn1.c16cnc(=O)n8c1.C85.c15ccncc1 | [
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c1ccc7cc1.n17cc6cn1.c16ccc(=O)n8n1.C85.c15cccnc1 | [
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0,
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0,
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C[C@@]15NC(=O)NC1=O.c15ccc6cc1.c16cnn7c1.c17ccccc1 | [
332.127325752,
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2,
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3,
0,
1,
1
] |
C[C@]15NC(=O)NC1=O.c15ccc6cc1.c16cnn7c1.c17ccccc1 | [
332.127325752,
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0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1ccc7cc1.n17cc6cn1.c16ccccc15.C85=O.N18CC[NH2+]CC1 | [
333.17098771209004,
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0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1ccc7cc1.n17cc6cn1.c16ccnn8c1=O.C85.c15cccnc1 | [
329.12766010000007,
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6,
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0,
0,
0,
0,
1,
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4,
0,
0,
0
] |
CC5.O85.C86=O.c16cn2nc9ccc2[nH+]1.c19cnn7c1.c17ccccc1 | [
334.12985117208996,
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0,
0,
0,
1,
3,
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0,
0,
0
] |
c1ccc7cc1.n17cc6cn1.c16cn8c(=O)cn1.C85.c15cccnc1 | [
329.12766010000007,
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0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1ccc7cc1.n17cc6cn1.c16ccc5cc1.C85=O.N18CC[NH2+]CC1 | [
333.17098771209004,
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0,
0,
1,
1,
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0,
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1
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c1ccc7cc1.n17cc6cn1.c16cnc(=O)n8c1.C85.c15cccnc1 | [
329.12766010000007,
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0,
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0,
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0
] |
c1ccc7cc1.n17cc6cn1.c16cn8c(=O)cn1.C85.c15ccncc1 | [
329.12766010000007,
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0,
0,
0
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c1ccc7cc1.n17cc6cn1.c16cccc5c1.C85=O.N18CC[NH2+]CC1 | [
333.17098771209004,
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1,
1
] |
CO7.C7(=O)[C@@H](C4C[NH3+].c14ccc5cc1.c15cnn6c1.c16ccccc1 | [
336.17065336409,
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3,
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0
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CO7.C7(=O)[C@H](C4C[NH3+].c14ccc5cc1.c15cnn6c1.c16ccccc1 | [
336.17065336409,
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c1ccc7cc1.n17cc6cn1.c16ccc(=O)n8n1.C85.c15ccncc1 | [
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c1ccc7cc1.n17cc6cn1.c16ccc(=O)n8n1.C85.c15ccccn1 | [
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c1ccc7cc1.n17cc6cn1.c16cnn8c(=O)c1.C85.c15cccnc1 | [
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c1ccc7cc1.n17cc6cn1.c16cnc(=O)n8c1.C85.c15ccccn1 | [
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c1cc5ccc16.c16ncnc2c1CC[NH2+]C2.O85.C8C7.[NH+]17CCCCC1 | [
340.22521435618,
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0,
1,
1
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c1cc5ccc16.c16cc2c(nn1)OCCO2.O85.C8C7.[NH+]17CCCCC1 | [
342.18121804809,
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2,
0,
1,
1
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c1cc5ccc16.c16nccc2c1C(=O)NC2.O85.C8C7.[NH+]17CCCCC1 | [
338.18630342809,
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2,
1,
1,
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0,
1,
1
] |
c1cc4ccc18.c18nccc6c1F.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
344.17688161609004,
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1,
1,
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0,
1,
1
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Cc1nc6nc8n1.N6(C)C.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1 | [
342.22883693609,
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1,
1,
1,
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2,
0,
1,
1
] |
CO8.C89=O.c19cc5ncn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
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1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C89=O.c19ccnc5n1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
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1,
1,
1,
1,
2,
0,
1,
1
] |
CC8=O.N89.c19ccc5nn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
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1
] |
c1cc5ccc16.c16ncc2c(n1)C[NH2+]CC2.O85.C8C7.[NH+]17CCCCC1 | [
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2,
1,
1,
2,
0,
1,
1
] |
CN8.C89=O.c19cccnc15.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
340.20195349209,
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25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18ccc6cn1.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
326.18630342809,
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0,
1,
1,
1,
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2,
0,
1,
1
] |
c1cc5ccc16.c16cc2c(nn1)CC[NH2+]C2.O85.C8C7.[NH+]17CCCCC1 | [
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5,
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0,
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2,
1,
1,
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0,
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1
] |
CC6.O86.C85=O.c15ccnc4c19.C39=O.O37.C7C.c14cnc%10cc1C.O%10C | [
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0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN8.C89=O.c19ccnc5c1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
340.20195349209,
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1,
1,
1,
1,
2,
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1,
1
] |
CN8.C89=O.c19ccc5nc1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
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0,
1,
1,
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1,
1
] |
Cc1cc5ncc18.c18cc4c6cc19.N39.C3(C)=O.O6C.C74=O.O7C.O5C | [
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0,
0,
0
] |
c1cc4ccc18.c18cncc6n1.C6(=O)[O-].O74.C7C5.[NH+]15CCCCC1 | [
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1,
1,
1,
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2,
0,
1,
1
] |
c1cc5ccc16.c16ccc2c(n1)C(=O)NC2.O85.C8C7.[NH+]17CCCCC1 | [
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2,
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1,
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1,
1
] |
CO8.C89=O.c19ncncc15.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
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1,
1,
1,
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2,
0,
1,
1
] |
c1cc4ccc18.c18ccc6nc1.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
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0,
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1
] |
Cc1cc5ncc14.c14ncc3cc1S(C)(=O)=O.C3(F)(F)F.O5C | [
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Cc1cc4ncc18.c18cc5nc6n1.c16ccnc(C)n1.C75.O7C.O4C | [
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0,
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0,
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3,
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0,
0
] |
c1cc4ccc18.c18ccc6nn1.C6(=O)[O-].O74.C7C5.[NH+]15CCCCC1 | [
327.158291532,
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1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18ncc(F)cc16.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
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1,
1,
1,
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2,
0,
1,
1
] |
CO8.C89=O.c19nccc5n1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
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6,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH2+]6.C69.c19cc5ncn1.c15ccc4cc1.O84.C8C7.[NH+]17CCCCC1 | [
328.22521435618,
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0,
0,
1,
1,
1,
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2,
0,
1,
1
] |
c1cc4ccc18.c18nccnc16.C6C(=O)[O-].O74.C7C5.[NH+]15CCCCC1 | [
341.173941596,
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25,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc6nc8c1.C6(N)=O.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1 | [
326.18630342809,
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3,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5ncc14.c14ccc(S(=O)(=O)c2ccccc2)nn1.O5C | [
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0,
0,
0,
1,
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3,
0,
0,
0
] |
Cc1cc3ncc14.c14cc8c5cc16.N6(C)C.O5C.C78=O.O7C.O3C | [
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24,
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1cnc2cnc6nc21.c16ccc5cc1.O85.C8C7.[NH+]17CCCCC1 | [
338.19753680809,
0.42105263157894735,
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1,
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25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C89=O.c19cncnc15.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
0.42105263157894735,
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1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5ccc16.c16ccc2c(O)[nH]cc2n1.O85.C8C7.[NH+]17CCCCC1 | [
338.18630342809,
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5,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8=O.N89.c19cc5ncn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
341.19720246009,
0.42105263157894735,
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2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5ccc19.c19nccc7n1.C17C[NH2+]C1.O85.C8C6.[NH+]16CCCCC1 | [
340.22521435618,
0.5,
5,
3,
4,
5,
25,
6,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc5ccc19.c19cc7ncn1.C17C[NH2+]C1.O85.C8C6.[NH+]16CCCCC1 | [
340.22521435618,
0.5,
5,
3,
4,
5,
25,
6,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CN8.C89=O.c19cccc5n1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5ncc14.c14cc(/C=C/[NH+](C)C)c3cn1.O3COC.O5C | [
330.18121804809,
0.3333333333333333,
6,
1,
2,
6,
24,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O74.C76=O.[C@@H]16CCc2nnc8cc2C1.c18cnc5cc1C.O5C | [
327.15829153199996,
0.4444444444444444,
6,
0,
3,
6,
24,
4,
0,
1,
0,
1,
0,
2,
2,
0,
0,
0
] |
CC4.O74.C76=O.[C@H]16CCc2nnc8cc2C1.c18cnc5cc1C.O5C | [
327.15829153199996,
0.4444444444444444,
6,
0,
3,
6,
24,
4,
0,
1,
0,
1,
0,
2,
2,
0,
0,
0
] |
CC8=O.N89.c19cncc5n1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
341.19720246009,
0.42105263157894735,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.O86.C85=O.c15cc4ncc19.C39=O.O37.C7C.c14cnc%10cc1C.O%10C | [
344.13722174,
0.3333333333333333,
7,
0,
2,
7,
25,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc4ccc18.c18cnccc16.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
326.18630342809,
0.3684210526315789,
5,
3,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18cncc6c1.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
326.18630342809,
0.3684210526315789,
5,
3,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN8.C89=O.c19ccc5cn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN8.C89=O.c19cncc5c1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18ccc6nc1.C6C(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
340.20195349209,
0.4,
5,
3,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18cncc(F)c16.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
344.17688161609004,
0.3684210526315789,
5,
3,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C89=O.c19ncc5cn1.c15ccc6cc1.O46.C4C7.[NH+]17CCCCC1 | [
342.18121804809,
0.42105263157894735,
6,
1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc18.c18ccnc6c1.C6(N)=O.O74.C7C5.[NH+]15CCCCC1 | [
326.18630342809,
0.3684210526315789,
5,
3,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.n16nccc8c1=O.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1 | [
328.20195349209,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.n17nc(C)cc15.c15cc6ccn1.c16cc2c([nH]1)CCNC2=O | [
335.174610292,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
Cc1cc4ncc18.c18c6cc5c2c1OCO2.O5C.C76=O.O7C.O4C | [
331.10558726399995,
0.29411764705882354,
7,
0,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CCC6.n16nc(C)cc18.c18nc5nc2cnccc12.C75=O.O74.C4C | [
325.153874848,
0.35294117647058826,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCC5.n15nc(C)cc16.c16nc7c2ncsc2n1.N17CCOCC1 | [
344.14193026,
0.5,
7,
0,
4,
8,
24,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CCC5.n15nc(C)cc14.c14nc8ncc16.S8C.C6C7=O.O73.C3C | [
334.14634694399996,
0.5,
6,
0,
2,
7,
23,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.n16nc8ccc1=O.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1 | [
328.20195349209,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.n16nc(C)cc18.c18cc2[nH]c5cc2c4n1.C75=O.O7C.O4C | [
328.15354049999996,
0.35294117647058826,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCC8.n18nc(C)cc16.c16ncnc2c1nnn25.C57.c17ccccc1 | [
333.17019360800003,
0.2777777777777778,
7,
0,
4,
7,
25,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1cc5ncc14.c14ccc(S(N)(=O)=O)cc13.C3(F)(F)F.O5C | [
346.05989793599997,
0.21428571428571427,
5,
2,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc7ncc15.c15ccc6nc1.N16CC[NH+]4CC1.C4(C)C.O7C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC6.n16cc8ncc1=O.c18ccc4cc1.O74.C7C5.[NH+]15CCCCC1 | [
328.20195349209,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC4.n14nc(C)cc15.c15nc7ncc1C.N17CCC6CC1.C6[NH3+] | [
329.24482134809,
0.6111111111111112,
6,
3,
3,
6,
24,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1cc5ncc14.c14ccc(S(=O)(=O)C2CC[NH2+]CC2)cc1.O5C | [
347.14239001609,
0.3888888888888889,
5,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5ncc14.c14cc3ccc1S(N)(=O)=O.C3(F)(F)F.O5C | [
346.059897936,
0.21428571428571427,
5,
2,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC6.n16nc(C)cc18.c18ncnc2c5cn(C)c12.C75=O.O74.C4C | [
327.16952491200004,
0.4117647058823529,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS(=O)c1ncc5cn1.c15ccc4cc1.O74.C7C6.[NH+]16CCCCC1 | [
346.15837442809,
0.4444444444444444,
5,
1,
3,
6,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS(=O)c1ncc5cn1.c15ccc4cc1.O74.C7C6.[NH+]16CCCCC1 | [
346.15837442809,
0.4444444444444444,
5,
1,
3,
6,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cnc2ncc6nc21.c16ccc5cc1.O85.C8C7.[NH+]17CCCCC1 | [
338.19753680809,
0.42105263157894735,
6,
1,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5ccc16.c16cnc2c[nH]c(O)c2c1.O85.C8C7.[NH+]17CCCCC1 | [
338.18630342809,
0.35,
5,
3,
4,
5,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
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