input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15nccnc17.O7C(F)F | [
335.16779415209,
0.4117647058823529,
5,
1,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18ccc4nc17.O7C.O4C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccccc16.C6C7=O.N7C | [
338.22268893609,
0.38095238095238093,
4,
2,
3,
4,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cc2n[nH]nc2cc1F | [
326.1775503120901,
0.3333333333333333,
5,
2,
4,
6,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc(F)c6c1.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc6c(F)c1.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc6cc1C.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cncc6c1.C76=O.N7(C)C | [
339.21793790409,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc(C)c6c1.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cccn2c(=O)ccnc12 | [
335.18663777609,
0.3,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnccc16.C6C7=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)C(=O)NCC2 | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15nc(C)nc7c1C.O7C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc6c(C)c1.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN7CC1.c17ccc6cc1.c16cnc5cn1.N15CCCC1 | [
338.23392231609,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ccccc1S(=O)(=O)[O-] | [
346.13511356399994,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccccc17.c17nn[n-]n1 | [
334.1905947040001,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC8.[NH+]18CCN7CC1.c17ccc6cc1.c16cnc5nc1.N15CCCC1 | [
338.23392231609,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cncc(F)c16.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15ccc6c(F)c1.C6(N)=O | [
328.18196699609,
0.3157894736842105,
4,
3,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cccc7c1.c17nn[n-]n1 | [
334.1905947040001,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cccc2c1CCNC2=O | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cccc6c1.C6CC(N)=O | [
338.22268893609,
0.38095238095238093,
4,
3,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.O84.C85=O.c15cc2c9ncnc2[nH]1.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
7,
1,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.C3C5.O59.c19ccc8cc1.c18nc6c(F)cc14.O6C.C74=O.O7C | [
335.11690089599995,
0.29411764705882354,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9.c19cc5nc7n1.N17CCOCC1.c15ccc6cc1.O86.C8C4.O4C | [
343.18959165999996,
0.47368421052631576,
6,
0,
3,
6,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6nc1.C6C7=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15cccc(S(=O)(=O)[O-])c1 | [
346.13511356399994,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15ccc(F)c6c1.C6(N)=O | [
328.18196699609,
0.3157894736842105,
4,
3,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC3.O3%10.c1%10ccc9c4n1.c14ccc5cc1.O65.C6C7.O7C.C89=O.O8C | [
331.141972772,
0.3333333333333333,
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6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO9.C9C4.O4%11.c1%11ccc5cc1.c15nccc6c1%10.C6[NH3+].C78%10.O7C.O8C | [
333.18088370008996,
0.3888888888888889,
6,
3,
2,
6,
24,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cn6c(=O)cn1.C6(C)C | [
327.21793790409004,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc9cn1.C79.[NH+]17CCOCC1 | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18cc7ncc14.O4C.O7C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15cncc7c1.O7COC | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cccc7c16.C6(N)=O.O7C | [
340.20195349208996,
0.35,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.C8C9.n19ccc2c5ncnc21.c15ccc7cc1.O47.C4C6.O6C | [
327.15829153199996,
0.3333333333333333,
6,
0,
3,
6,
24,
8,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O84.C85=O.c15c[nH]c2c9ncnc12.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
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1,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C3.O3%10.c1%10ccc4cc1.c14nccc5c19.C5O.C679.O6C.O7C | [
333.157622836,
0.3888888888888889,
6,
1,
2,
6,
24,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.C7C4.O45.c15ccc8cc1.c18ncnc2cnc6nc12.S6C | [
328.0993967520001,
0.25,
6,
0,
3,
7,
23,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.C7C4.O45.c15ccc8cc1.c18ncc(F)c6n1.C16CC[NH2+]CC1 | [
332.17688161609004,
0.4444444444444444,
5,
2,
3,
6,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.C7C4.O45.c15ccc8cc1.c18cccc6n1.N16CCC([NH3+])CC1 | [
328.20195349209,
0.42105263157894735,
5,
3,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6nc1.C76=O.N7(C)C | [
339.21793790409,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cc(F)c6c(F)c1.C6(N)=O | [
346.17254518409,
0.3157894736842105,
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3,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cc(F)c6cc1F.C6(N)=O | [
346.17254518409,
0.3157894736842105,
4,
3,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cn(C)c(=O)c2[nH]ccc12 | [
337.20228784009004,
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2,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cn7c(=O)cn1.C17CCC1 | [
339.21793790409004,
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5,
1,
4,
5,
25,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccnn7c1=O.C17CCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CO7.C7C3.O35.c15ccc4cc1.c14nc8ccc16.C8(F)(F)F.C6(N)=O | [
340.10347700000005,
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5,
2,
2,
8,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.C4C6.O67.c17ccc5cc1.c15nc9nc2cnccc12.C89=O.O8C | [
339.121906024,
0.2222222222222222,
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0,
3,
7,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6cnc1C.C76=O.O7C | [
340.2019534920899,
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1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc6nc5n1.c15ccc9cc1.O89.C8C4.O4C.O67.C17CC[NH2+]CC1 | [
344.19686811209004,
0.47368421052631576,
6,
2,
3,
6,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cnc7c5c1.c17ccc4cc1.O64.C6C3.O3C.C5(=O)N(C)OC | [
330.157957184,
0.3333333333333333,
6,
0,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O84.C85=O.c15cc2cnc9nc2[nH]1.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
7,
1,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cn6c(=O)cn1.C6C(C)C | [
341.23358796809003,
0.5,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cnc(=O)n6c1.C6C(C)C | [
341.23358796809,
0.5,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc(F)cnc16.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc(=O)n7n1.C17CCC1 | [
339.21793790409004,
0.5,
5,
1,
4,
5,
25,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc7cc16.C6(N)=O.O7C | [
340.20195349208996,
0.35,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ccc(S(C)=O)cn1 | [
330.16345980808995,
0.3888888888888889,
4,
1,
3,
5,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ccc(S(C)=O)cn1 | [
330.16345980808995,
0.3888888888888889,
4,
1,
3,
5,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN6CC1.c16ccc7cc1.c17ccc2c(c1)COC21C[NH2+]C1 | [
351.22996538818,
0.45454545454545453,
4,
3,
5,
4,
26,
3,
0,
0,
3,
3,
2,
0,
2,
0,
2,
2
] |
CC8.[NH+]18CCN5CC1.c15ccc9cc1.c19ccc7cc1.C67.c16nn[n-]n1 | [
348.2062447680001,
0.35,
6,
1,
4,
6,
26,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC7.[NH+]17CCN9CC1.c19ccc5cc1.c15ccc6nc1.O86.C8C4.O4C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)CC(=O)NC2 | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cc(F)ccc16.C6(N)=O | [
328.18196699609,
0.3157894736842105,
4,
3,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cnc(=O)n6c1.C6(C)C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O84.C85=O.c15c[nH]c2ncnc9c12.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
7,
1,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C4.O4%10.c1%10ccc9cc1.c19cncc7n1.O67.C6C5.[NH+]15CCCC1 | [
344.19686811209,
0.47368421052631576,
6,
1,
3,
6,
25,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C4.O4%10.c1%10ccc9cc1.c19ccc7nn1.O67.C6C5.[NH+]15CCCC1 | [
344.19686811209,
0.47368421052631576,
6,
1,
3,
6,
25,
9,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc(C)c7c1.c17nn[n-]n1 | [
348.2062447680001,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC7.[NH+]17CCN9CC1.c19ccc5cc1.c15cncc6c1.O86.C8C4.O4C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15ccc(=O)n6n1.C6(C)C | [
327.21793790409004,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccncc16.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCN6CC1.c16cccc8n1.c18ccc5cc1.O75.C7C4.O4C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccnc6c1.C6C7=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cnc6c(C)c1.C6(=O)[O-] | [
325.17902697599993,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cccc2c1C(=O)NCC2 | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cccc2c1NC(=O)CO2 | [
338.18630342808996,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cccc2c1CC(=O)NC2 | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cncc6c1C.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ccc(S(=O)(=O)[O-])cc1 | [
346.13511356399994,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15cc9nc7n1.S7C.C19C[NH2+]C1 | [
332.14272436409004,
0.4117647058823529,
5,
2,
3,
6,
23,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccnc6c1C.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3.O83.C89=O.c19cnc4c5c1.c14ccc%10cc1.O6%10.C6C7.O7C.O5C | [
331.141972772,
0.3333333333333333,
6,
0,
2,
6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15ccc7nc1.O7COC | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN6CC1.c16ccc7cc1.c17cnc2c(c1)C1(CC1)C(=O)N2 | [
349.20228784009,
0.42857142857142855,
5,
2,
5,
5,
26,
3,
0,
1,
2,
3,
1,
1,
2,
1,
1,
2
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cn2ncnc2cc1F | [
326.17755031209003,
0.3333333333333333,
5,
1,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc7cc1C.c17nn[n-]n1 | [
348.2062447680001,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cc(F)cn2ncnc12 | [
326.17755031209003,
0.3333333333333333,
5,
1,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2ncnn2c1F | [
326.17755031209003,
0.3333333333333333,
5,
1,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc6c(C)c1.C76=O.N7C | [
339.21793790409,
0.4,
5,
2,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN9CC1.c19ccc5cc1.c15ccnc6c1.O86.C8C4.O4C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15ccnn6c1=O.C6(C)C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15cnn6c(=O)c1.C6(C)C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1nc6cc8n1.[C@H]16CCC[NH2+]C1.c18ccc5cc1.O75.C7C4.O4C | [
328.20195349208996,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1nc6cc8n1.[C@@H]16CCC[NH2+]C1.c18ccc5cc1.O75.C7C4.O4C | [
328.20195349208996,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO4.C4C6.O67.c17ccc9cc1.c19ccc5nn1.C85=O.N8%10.C1%10CCCC1 | [
341.173941596,
0.42105263157894735,
6,
1,
3,
6,
25,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO7.C7C3.O35.c15ccc4cc1.c14cc6c8cn1.C8(F)(F)F.C6(N)=O | [
340.10347700000005,
0.25,
5,
2,
2,
8,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc9cn1.C79.n17ccccc1=O | [
336.14739249999997,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
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