input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CC5C.c15cccc4c1.c14ccc(S(N)(=O)=O)cc13.C63=O.O6C | [
333.103479088,
0.23529411764705882,
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2,
2,
6,
23,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO5.c15cc4ccc1Cl.c14ccc8nc16.C76=O.O7C.C38=O.O3C | [
335.05605022799995,
0.1875,
6,
0,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nc6ccc1F.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+]14CCN6CC1.c16ccc5cc1.c15nc7c(F)c(C)n1.O7C | [
331.19286602808995,
0.4444444444444444,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN9CC1.c19ccc5cc1.c15ncc6c4n1.O84.C8C.O6C | [
343.21285252408995,
0.47368421052631576,
6,
1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1c(=O)c6nn(C)c1=O.c16ccc5cc1.c15ccc2ccccc2c1 | [
343.132076784,
0.09523809523809523,
5,
0,
4,
5,
26,
2,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cc7ncn1.n17ccnc1C | [
349.21352122009006,
0.35,
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1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN7CC1.c17ccc5cc1.c15ccc9cn1.C69.N86.C8(C)=O | [
339.21793790409,
0.4,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN7CC1.c17ccc6cc1.c16cncc5n1.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.c18ccc6cn1.C6C7=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN7CC1.c17ccc6cc1.c16cc5ncn1.N15CCCC1 | [
338.23392231609,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15ccc7cn1.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.c18ccc6c(F)n1.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+]17CCN5CC1.c15ccc6cc1.c16ncc2ncsc2n1 | [
326.14339306009,
0.35294117647058826,
5,
1,
4,
6,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cc7ncn1.n17cnc(C)c1 | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2ccc(=O)n(C)c2n1 | [
349.20228784009004,
0.3333333333333333,
5,
1,
4,
5,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18cc4cc7n1.O7C.O4C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18nc4ncc1F.O74.C7C | [
331.19286602808995,
0.4444444444444444,
5,
1,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN6CC1.c16ccc9cc1.c19nc5cc(C)n1.N57.C17CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC8.[NH+]18CCN6CC1.c16ccc9cc1.c19nc5cc(C)n1.N57.C17CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CCC7.N75.c15cc(C)nc8n1.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.N75.c15cc(C)nc8n1.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18cc5ncn1.N45C.C4C | [
326.23392231609,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc(C)cc6n1.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.c18cc6c(C)cn1.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.c16ccnc5n1.N15CCCC1 | [
338.23392231609,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cn1c(=O)c6nn(C)c1=O.c16ccc5cc1.c15cccc2ccccc12 | [
343.132076784,
0.09523809523809523,
5,
0,
4,
5,
26,
2,
0,
0,
0,
0,
3,
1,
4,
0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cccc6n1.C6C7=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.N84.C89=O.c19cccnc15.c15ccc7cc1.N17CC[NH+]6CC1.C6C | [
339.21793790409004,
0.4,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18ccc4c7n1.O7C.O4C | [
328.20195349208996,
0.42105263157894735,
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1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc7nn1.n17cnc(C)c1 | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15ncc7cn1.O7C(F)F | [
335.16779415209,
0.4117647058823529,
5,
1,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3C.c13cccc4c1.c14ccc(S(N)(=O)=O)c5c1.C5C6=O.O6C | [
347.11912915199997,
0.2777777777777778,
5,
2,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC7.O74.c14ccc5cc1.c15ncccc16.[C@]16(C)NC(=O)NC1=O | [
325.142641468,
0.2777777777777778,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.O74.c14ccc5cc1.c15ncccc16.[C@@]16(C)NC(=O)NC1=O | [
325.142641468,
0.2777777777777778,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC4.O46.c16ccc5cc1.c15ccc9nn1.C89=O.N87.C17CCOCC1 | [
341.17394159599996,
0.42105263157894735,
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1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ncnc2sncc12 | [
326.14339306009003,
0.35294117647058826,
5,
1,
4,
6,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6ccn1.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.c18ncc6c(C)n1.N76.C7(C)=O | [
340.21318687209,
0.42105263157894735,
6,
2,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.N84.C89=O.c19ccc5nc1.c15ccc7cc1.N17CC[NH+]6CC1.C6C | [
339.21793790409004,
0.4,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc7cc1.c17cc6ccn1.c16nnco1 | [
336.18188674409,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc7nn1.n17ccnc1C | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ncccc1C(N)=S | [
327.16379415609003,
0.3333333333333333,
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3,
3,
5,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15cc(C(N)=S)ccn1 | [
327.16379415609003,
0.3333333333333333,
4,
3,
3,
5,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.O74.c14ccc8cc1.c18cc5ncn1.N15CCC6CC1.C6(N)=O | [
340.189926008,
0.42105263157894735,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ncc(F)c2nccnc12 | [
338.17755031209003,
0.3157894736842105,
5,
1,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.[NH+]15CCN7CC1.c17ccc6cc1.c16ncnc2ccc8nc12.O8C | [
350.19753680809004,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC7.O74.c14ccc8cc1.c18ccc(S5(=O)=O)cn1.N56.C16CC1 | [
332.1194635,
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1,
3,
6,
23,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc8cc1.c18cc(C)nc5n1.N75.C7(C)=O | [
340.21318687209,
0.42105263157894735,
6,
2,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN7CC1.c17ccc6cc1.c16ncnc2cc8cnc12.O8C | [
350.19753680809004,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6.[NH+]16CCN7CC1.c17ccc5cc1.c15nccnc19.C849.O8C.O4C | [
343.21285252408995,
0.47368421052631576,
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1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC4.O45.c15ccc8cc1.c18ncccc16.C76=O.N17CC[NH2+]CC1 | [
326.18630342809,
0.3684210526315789,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC8.O85.c15ccc6cc1.c16nc7c2[nH]cnc2n1.N17CCOCC1 | [
339.16952491200004,
0.3888888888888889,
7,
1,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15cccc(S(C)(=O)=O)c1 | [
345.16312546009,
0.3684210526315789,
4,
1,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cnc2c(c1)OCCO2 | [
326.18630342808996,
0.42105263157894735,
5,
1,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18c7cncc14.O7C.O4C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)CNC(=O)C2 | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)CCNC2=O | [
336.20703887209,
0.38095238095238093,
4,
2,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CCC3.O36.c16ccc4cc1.c14nc(S(C)=O)ncc18.C78=O.O75.C5C | [
348.11437811999997,
0.35294117647058826,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.O36.c16ccc4cc1.c14nc(S(C)=O)ncc18.C78=O.O75.C5C | [
348.11437811999997,
0.35294117647058826,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccnc6c1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16nccc7n1.c17cnccn1 | [
347.19787115609006,
0.3,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15ccc7nn1.O7C(F)F | [
335.16779415209,
0.4117647058823529,
5,
1,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.N84.C89=O.c19cncc5c1.c15ccc7cc1.N17CC[NH+]6CC1.C6C | [
339.21793790409004,
0.4,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnccc16.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)oc(=O)n2C | [
338.18630342808996,
0.35,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC6.[NH+]16CCN4CC1.c14ccc5cc1.c15ccccc1S(C)(=O)=O | [
345.16312546009,
0.3684210526315789,
4,
1,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2ncoc(=O)c2c1 | [
336.17065336408996,
0.3,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cncc7n1.n17ccnc1C | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cnc2c(c1)CCC(=O)N2 | [
337.20228784009,
0.4,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc5cc1.c15nc4cc(C)n1.N4(C)C | [
326.23392231609,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC9.[NH+]19CCN6CC1.c16ccc7cc1.c17ncnc2c1ncn28.C18CC1 | [
349.21352122009006,
0.45,
6,
1,
5,
6,
26,
4,
0,
1,
1,
2,
1,
2,
3,
1,
1,
2
] |
CC8.[NH+]18CCN5CC1.c15ccc9cc1.c19ccc7cn1.C67.n16cncn1 | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc7ccc16.C6(N)=O.O7C | [
340.20195349208996,
0.35,
5,
3,
3,
5,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15ccc6cn1.N6C(N)=S | [
342.17469318809,
0.3333333333333333,
5,
4,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.n17cnc2c6ncnc21.c16ccc5cc1.N15CC[NH+]8CC1.C8C | [
337.21352122009,
0.42105263157894735,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cc(F)c2c(c1)CNC2=O | [
340.18196699609,
0.35,
4,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6nc1C.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.c15nc8nnc16.c18ccc4cc1.N14CC[NH+]7CC1.C7C.C6C | [
326.23392231609,
0.5263157894736842,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc(F)c6cn1.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.c18cc6ccc1N.C76=O.O7C | [
340.20195349208996,
0.35,
5,
3,
3,
5,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18cnc7c4c1.O7C.O4C | [
328.20195349208996,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18cc4nc(C)n1.O74.C7C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN6CC1.c16ccc5cc1.c15cncc7n1.O7C(F)F | [
335.16779415209,
0.4117647058823529,
5,
1,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6nc1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cnc(F)cc16.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+]17CCN5CC1.c15ccc6cc1.c16ccc2nccc(=O)n2c1 | [
335.18663777609,
0.3,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)OCC(=O)N2 | [
338.18630342808996,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc(C)nc6n1.C76.O7C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cncc6c1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16cc7nc(C)n1.n17ccnc1 | [
349.21352122009006,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.[NH+]15CCN7CC1.c17ccc6cc1.c16cn2ccnc2c8n1.O8C | [
338.19753680809,
0.3684210526315789,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.[NH+]18CCN5CC1.c15ccc6cc1.c16ccc7cc1.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+]17CCN4CC1.c14ccc5cc1.c15cccc6c1F.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+]17CCN5CC1.c15ccc6cc1.c16ccc2ncc(=O)n(C)c2c1 | [
349.20228784009004,
0.3333333333333333,
5,
1,
4,
5,
26,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6cc1.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+]17CCN4CC1.c14ccc5cc1.c15cc6ccc1F.C6(N)=O | [
328.18196699609,
0.3157894736842105,
4,
3,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6c(F)c1.C76=O.N7C | [
342.19761706009,
0.35,
4,
2,
3,
5,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cccnc16.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ccc2c(c1)NC(=O)CO2 | [
338.18630342808996,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
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