input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1ccc6cc18.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1.O6C | [
341.23358796809,
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5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccc9cc1.C69.O6C | [
341.23358796809,
0.45,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccc5cn1.C5(F)F | [
348.19942862809,
0.4444444444444444,
5,
2,
3,
7,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1cc5cc(F)c1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
347.20417966009006,
0.42105263157894735,
4,
2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cccc8c16.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
341.23358796809003,
0.45,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5C.c15ccc8cn1.c18ccc7nc1.N67.C6C4.N14CC[NH+](C)CC1 | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2c(c1)CC=C2 | [
335.22302328409,
0.38095238095238093,
4,
2,
4,
4,
25,
5,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15ccc([S-])cc1F | [
346.162745956,
0.3888888888888889,
4,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2c(c1)C=CC2 | [
335.22302328409,
0.38095238095238093,
4,
2,
4,
4,
25,
5,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ncc5cn2)C1.N65.C64=O.c14ccc(F)c(F)c1 | [
331.13649402409,
0.23529411764705882,
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7,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc(F)c5cc1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
347.20417966009,
0.42105263157894735,
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2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1csc2c5nc(C3=CCC[NH+](C)C3)nc12.N15CCOCC1 | [
331.15870877609,
0.5294117647058824,
5,
1,
4,
6,
23,
2,
0,
0,
2,
2,
0,
2,
2,
0,
1,
1
] |
CC5.[C@@H]15C(=O)Nc2cnc(C3=CCC[NH+](C)C3)nc2N16.C16CCCC1 | [
342.22883693609003,
0.631578947368421,
6,
2,
4,
6,
25,
3,
0,
1,
2,
3,
0,
1,
1,
1,
0,
1
] |
CN1CC[NH+]7CC1.C7C5.N58.c18ccc9cn1.c19cncc6c1.C16CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1ccc8c6c1.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
341.23358796809003,
0.45,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccccc19.C69.O6C | [
341.23358796809,
0.45,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2c1CC=C2 | [
335.22302328409,
0.38095238095238093,
4,
2,
4,
4,
25,
5,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC(C)(C)C5=O.N53.c13ccc4nc1C1=CCC[NH+](C)C1.C64=O.O6C | [
332.19686811208993,
0.5,
6,
2,
2,
6,
24,
3,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
C[NH+]1CCC=C(c2nccc5n2)C1.c15cnc6nc1.N16CCCCC1 | [
337.21352122009,
0.47368421052631576,
6,
1,
4,
6,
25,
3,
0,
0,
2,
2,
0,
2,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ccnc6n2)C1.O64.c14ccccc15.C75=O.O7C | [
326.14991792008993,
0.2777777777777778,
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1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C[NH+]1CCC=C(c2ncnc3c2CCN36C1.C65.c15ccc7cc1.O7C | [
337.20228784009,
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5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
0,
0
] |
Cc1cc2nc(C3=CCC[NH+](C)C3)nc5c2s1.N15CCOCC1 | [
331.15870877608995,
0.5294117647058824,
5,
1,
4,
6,
23,
2,
0,
0,
2,
2,
0,
2,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ccc3c(O)n6cc3n2)C1.C65.c15ccc7cc1.O7C | [
350.18630342808996,
0.2857142857142857,
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2,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCC=C(c2ncccc2S5(=O)=O)C1.N54C.c14ccccc1 | [
344.14272436409,
0.2777777777777778,
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1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
C[C@@H]1CN5C[C@H](C)O1.c15nc2ccccc2nc1C1=CCC[NH+](C)C1 | [
339.21793790409004,
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5,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
C[C@H]1CN5C[C@H](C)O1.c15nc2ccccc2nc1C1=CCC[NH+](C)C1 | [
339.21793790409004,
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5,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
C[C@@H]1CN5C[C@@H](C)O1.c15nc2ccccc2nc1C1=CCC[NH+](C)C1 | [
339.21793790409004,
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5,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C5.N58.c18ccc9cn1.c19ccnc6c1.C16CC1 | [
338.23392231609,
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5,
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4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15cc(F)ccc1[S-] | [
346.162745956,
0.3888888888888889,
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3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2cnoc12 | [
338.19753680809,
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4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15ccc([S-])c(F)c1 | [
346.162745956,
0.3888888888888889,
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2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccncc15.S5C | [
344.19034325209003,
0.4444444444444444,
5,
2,
3,
6,
24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ncccc2S5(=O)=O)C1.N54.c14cccc(F)c1 | [
348.11765248809,
0.23529411764705882,
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2,
3,
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24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc(S5(=O)=O)cc1.N54.c14ccc(C2=CCC[NH+](C)C2)cn1 | [
344.14272436409004,
0.2777777777777778,
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2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CN1CC[NH+]7CC1.C7C5.N58.c18ccc9cn1.c19ccc6nc1.C16CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[NH+]1CCC=C(c2nccc6n2)C1.O64.c14cccc5c1.C75=O.O7C | [
326.14991792008993,
0.2777777777777778,
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1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1c(F)ccc(F)c15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
347.20417966009,
0.42105263157894735,
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2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ccc6nn2)C1.N16CCN5CC1.c15ccccc1 | [
336.21827225209,
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1,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ccc5nn2)C1.c15ccc6cc1.N16CCOCC1 | [
337.20228784009,
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5,
1,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC5C.N543.C4(C)C.S3(=O)(=O)c1ccc(C2=CCC[NH+](C)C2)nc1 | [
338.18967455609004,
0.5882352941176471,
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1,
2,
6,
23,
5,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CCS(=O)(=O)c1cc3cnc1C1=CCC[NH+](C)C1.C3(F)(F)F | [
335.10355989608996,
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1,
2,
8,
22,
3,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
C[NH+]1CCC=C(c2cc6ncn2)C1.N16CCN5CC1.c15ccccc1 | [
336.21827225209,
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1,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C5.N58.c18ccc6cn1.c16ncccc19.C19CC1 | [
338.23392231609,
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5,
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4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[NH+]1CCC=C(c2ccc5nn2)C1.c15ccc4c6c17.O7C.O6C.O4C | [
342.18121804808993,
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1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cccc6c18.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1.O6C | [
341.23358796809,
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3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccc6cc1.O6C=C | [
339.21793790409,
0.35,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2cnc6nc2)C1.O64.c14ccc5cc1.C75=O.O7C | [
326.14991792008993,
0.2777777777777778,
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3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6.O76.C75=O.C15CCN4CC1.c14cncc(C2=CCC[NH+](C)C2)c1 | [
330.21760355609,
0.5789473684210527,
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1,
3,
5,
24,
4,
0,
0,
2,
2,
0,
1,
1,
0,
1,
1
] |
CC6.O56.C5(=O)C(C7C3=O.c17ccc(C2=CCC[NH+](C)C2)cc1.O34.C4C | [
346.2012847960899,
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2,
5,
25,
7,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
C[NH+]1CCC=C(c2cnc3nnn4c3c2)C1.C4O5.C5C[Si](C)(C)C | [
346.20576346609,
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24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CC6.O76.C75=O.c15cnc2ccc4nc2c1C1=CCC[NH+](C)C1.O4C | [
328.16556798409,
0.3888888888888889,
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1,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
C[NH+]1CCC=C(c2ccc4cc2)C1.C14CCN5CC1.S5(C)(=O)=O | [
335.17877552409,
0.5555555555555556,
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1,
3,
5,
23,
3,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
CC4.O64.C69=O.c19nc8c2ccccc2n1.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
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0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.c18ccc6c7n1.O7C.c16nc5cc2[nH]cnc12.C15CC[NH2+]CC1 | [
340.17680136409007,
0.3888888888888889,
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3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO4.c14ccc8c7n1.O7C.c18ncccc15.C65=O.N16CCCCC1 | [
327.158291532,
0.3888888888888889,
6,
0,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O64.C69=O.c19nc2ccccc2nc18.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
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0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2cc8ncc2[nH]1.c18ccc5nc17.O7C.O5C | [
327.121906024,
0.23529411764705882,
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1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1c5cccc18.N5C.c18ccc7nc1.N67.C6C4.N14CC[NH+](C)CC1 | [
340.24957238009,
0.45,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc(C)nc(C)c15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC7.N759.C5C.c19nc8nc2cccnc12.c18ccc4nc16.O6C.O4C | [
339.16952491199993,
0.3333333333333333,
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0,
3,
7,
25,
6,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO3.c13ccc7c6n1.O6C.c17nc4ccc18.C54=O.O5C.C8(F)(F)F | [
342.08274155600003,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13ccc7c6n1.O6C.c17cc4c8cn1.C8(F)(F)F.C54=O.O5C | [
342.082741556,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18cnc2cc5c7cc2n1.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18nncc2cc7c5cc12.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2cccnc2nc18.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.[NH+]475.C7C.C59.c19ccc8cc1.c18nc%10nc2nc[nH]c12.N6%10.C6(C)=O | [
339.19278577609003,
0.3333333333333333,
7,
3,
3,
7,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17ccc9c5n1.O5C.c19ncnc2c1ncn28.C86.c16ccccc1 | [
347.13822478400004,
0.15789473684210525,
7,
0,
4,
7,
26,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2ccc8nc2[nH]1.c18ccc5nc17.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC7.[NH+]74%10.C4C.C%108.c18ccc6cc1.c16nc3cc9n1.O3C.C59=O.O5C | [
330.18121804808993,
0.3888888888888889,
6,
1,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2c8ncnc2s1.c18ccc5nc17.O7C.O5C | [
345.07832695999997,
0.25,
7,
0,
3,
8,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC3.O39.c19cc6ncc17.C57=O.O58.C8C.c16ccc%10nc14.O4C.O%10C | [
332.13722174,
0.35294117647058826,
7,
0,
2,
7,
24,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19ccc2ncnc8c2c1.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.c13ccc7c6n1.O6C.c17nc8ccc14.C8(F)(F)F.C54=O.O5C | [
342.082741556,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18nccc5n1.N15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3.O53.C59=O.c19c6nc8nc1C.c16ccc4nc17.O7C.O4C.S8C | [
349.10962708799997,
0.375,
7,
0,
2,
8,
24,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccnc5n1.N15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17cc(C)nc(S(C)(=O)=O)n1 | [
334.1583744280899,
0.4117647058823529,
5,
1,
2,
6,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN7C.c17nc5nc8n1.c18ccc4nc16.O6C.O4C.c15ccccc1 | [
337.15387484800004,
0.2222222222222222,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.[NH+]485.C8C.C59.c19ccc7cc1.c17ncc6c%11n1.N%11%10.C1%10CC1.O6C | [
327.21793790409,
0.47368421052631576,
5,
2,
3,
5,
24,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC4.[NH+]485.C8C.C59.c19ccc7cc1.c17ncc6c%11n1.N%11%10.C1%10CC1.O6C | [
327.21793790409,
0.47368421052631576,
5,
2,
3,
5,
24,
8,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC4.O64.C69=O.c19cc2nc8ccc2[nH]1.c18ccc5nc17.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO8.c18ccc6c7n1.O7C.c16cncc5n1.c15c[nH+]c2ccccn12 | [
334.12985117209,
0.1111111111111111,
7,
1,
4,
7,
25,
4,
0,
0,
0,
0,
0,
4,
4,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2ncnc8c2s1.c18ccc5nc17.O7C.O5C | [
345.07832695999997,
0.25,
7,
0,
3,
8,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC(C)(C)C6=O.N65.c15ccc9nc18.c18ccc7nc14.O4C.O7C.C9[NH3+] | [
345.19211708009,
0.3888888888888889,
7,
4,
2,
7,
25,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO7.c17ccc2c8ncnc2c15.O5C.c18ccc4nc16.O6C.O4C | [
327.121906024,
0.23529411764705882,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccc5nn1.N15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C69=O.c19nc8c2sccc2n1.c18ccc5nc17.O7C.O5C | [
345.07832695999997,
0.25,
7,
0,
3,
8,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O64.C69=O.c19ccc2c8ncnc2c1.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.c18ccc6c7n1.O7C.c16ncnc2c1ncn25.[C@H]15CCCCO1 | [
341.148789468,
0.4117647058823529,
8,
0,
4,
8,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18ccc6c7n1.O7C.c16ncnc2c1ncn25.[C@@H]15CCCCO1 | [
341.148789468,
0.4117647058823529,
8,
0,
4,
8,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO6.c16ccc8c4n1.O4C.c18ncnc2cc7c5cc12.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccc5nn1.N15CC[NH2+][C@@H](C)C1 | [
341.25684883218,
0.5,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccc5nn1.N15CC[NH2+][C@H](C)C1 | [
341.25684883218,
0.5,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C69=O.c19cc2ccnc8c2[nH]1.c18ccc5nc17.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC6.[NH+]647.C4C.C75.c15ccc8cc1.c18ncc2c(n1)N(C)[C@H](C)C(=O)N2 | [
340.21318687209,
0.42105263157894735,
6,
2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6.[NH+]647.C4C.C75.c15ccc8cc1.c18ncc2c(n1)N(C)[C@@H](C)C(=O)N2 | [
340.21318687209,
0.42105263157894735,
6,
2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CN6C.c16cc7nc4n1.C4(F)(F)F.c17ccc3nc15.O5C.O3C | [
328.11471037999996,
0.35714285714285715,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13ccc7c6n1.O6C.c17ccc8c4n1.C54=O.O5C.C8(F)(F)F | [
342.08274155600003,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19nc8nc2ccccc12.c18ccc5nc17.O7C.O5C | [
339.12190602399994,
0.2222222222222222,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(C)(C)C5=O.N54.c14ccc(N)nc17.c17ccc6nc13.O3C.O6C | [
330.16919056399996,
0.35294117647058826,
7,
3,
2,
7,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
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