input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cn1cc2c5cccc2n1.c15ccc6cc1.C76=O.N17CCC([NH3+])CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1nccc5n1.c15nc7cc6n1.c16cccc2nn(C)cc12.C87.O8C | [
346.154209196,
0.21052631578947367,
7,
0,
4,
7,
26,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC7.O87.C85=O.c15c(C)[nH]c2ncc6nc12.c16cccc2nn(C)cc12 | [
335.13822478400004,
0.2222222222222222,
7,
1,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CCC6.N65.S5(=O)(=O)c1ccc4cc1.c14cccc2nn(C)cc12 | [
329.1197978480001,
0.23529411764705882,
5,
1,
3,
6,
23,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n6n1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
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6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccnn6c1=O.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnn7c(=O)c1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
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0,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnn6c(=O)c1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
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6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16cccc5c1.C85=O.N87.C17CC[NH2+]CC1 | [
335.18663777609004,
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3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n7n1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
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25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16cccc2c1NC(=O)C21CC[NH2+]CC1 | [
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5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15cn7c(=O)cn1.C76.c16ccc(F)cc1 | [
334.12298932000004,
0.10526315789473684,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnn7c(=O)c1.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
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0,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnc(=O)n6c1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cccc6c1.C176CCOCC1.C7(N)=O | [
335.163376912,
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4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccccc16.C76=O.N17CCC([NH3+])CC1 | [
335.18663777609004,
0.3,
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3,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15cn6c(=O)cn1.c16ccc7cc1.O7C | [
332.127325752,
0.10526315789473684,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16ccc5cc1.C85=O.N87.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
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3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccccc16.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16cccc2c1C1(CC[NH2+]CC1)C(=O)N2 | [
333.17098771209,
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5,
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5,
5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15cccc6c1.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
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1,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 | [
333.17098771209,
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3,
5,
5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ccccc15.C85=O.N87.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
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3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15cccc6c1.C76=O.N17CCC([NH3+])CC1 | [
335.18663777609004,
0.3,
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3,
4,
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25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccnn6c1=O.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
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6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cn6c(=O)cn1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccnn7c1=O.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
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6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cc4ccc16.O6COC.C4C7=O.O7C | [
340.14230711999994,
0.2631578947368421,
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6,
0,
0,
0,
0,
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1,
3,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc(S7(=O)=O)cc1.N76.C16CC1 | [
327.104147784,
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1,
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23,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
Cn1cc2c6cccc2n1.c16ccc2nc7nn2c1.C17CC[NH2+]CC1 | [
333.18222109209,
0.3157894736842105,
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5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CC4.O45.c15nnc8cc19.c18cccc2nn(C)cc12.C69=O.O67.C7C | [
326.13789043599996,
0.29411764705882354,
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3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.O87.C85=O.[C@@H]15CCc2nnc6cc2C1.c16cccc2nn(C)cc12 | [
336.15862588000005,
0.3684210526315789,
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0,
4,
6,
25,
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0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
CC7.O87.C85=O.[C@H]15CCc2nnc6cc2C1.c16cccc2nn(C)cc12 | [
336.15862588000005,
0.3684210526315789,
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25,
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0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc4cc1.C4(C7=O)C6=O.O7C.O6C | [
338.12665705599994,
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0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n7n1.C76.c16ccc(F)cc1 | [
334.12298932000004,
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6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnc(=O)n7c1.C76.c16ccccc1F | [
334.12298932000004,
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0,
0,
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0,
2,
2,
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0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccnn7c1=O.C76.c16ccc(F)cc1 | [
334.12298932000004,
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4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccnn7c1=O.C76.c16ccccc1F | [
334.12298932000004,
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0,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnn7c(=O)c1.C76.c16ccc(F)cc1 | [
334.12298932000004,
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0,
0,
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2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cn7c(=O)cn1.C76.c16cccc(F)c1 | [
334.12298932000004,
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0,
0,
0,
0,
2,
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0,
0,
0
] |
Cn1cc2c4cccc2n1.c14ccc(F)c(S5(=O)=O)c1.N5(C)C | [
333.094725972,
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23,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.O64.C69=O.c19cc8c5nc17.O7C.O5C.c18cccc2nn(C)cc12 | [
341.13755608800005,
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7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1cc2c8cccc2n1.c18cc7c4cc15.C5C6=O.O6C.O4C.O7C | [
340.14230711999994,
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25,
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0,
0,
0,
2,
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3,
0,
0,
0
] |
CC7.[NH+]74%10.C4C.C%108.c18ccc6cc1.c16cnc3c9n1.C59=O.O5C.O3C | [
330.18121804808993,
0.3888888888888889,
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2,
6,
24,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc(Cl)ccc1C=5.C=5c1nc6nc2c1CCN2.N16CCOCC1 | [
342.12473890800004,
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0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17cccc(F)c1S(N)(=O)=O | [
337.13805358408996,
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0,
0,
0,
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2,
0,
0,
0
] |
CC5.[NH+]536.C3C.C68.c18ccc7cc1.c17cncc9c1.N49.S4(C)(=O)=O | [
334.1583744280899,
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2,
0,
0,
0
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CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17cnc(S(C)(=O)=O)nc1C | [
334.1583744280899,
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0,
1,
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2,
0,
0,
0
] |
CC3.[NH+]364.C6C.C48.c18ccc7cc1.c17cc9cn(C)c1=O.C59=O.O5C | [
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0,
0,
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1,
1,
2,
0,
0,
0
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17cc(F)ccc1S(N)(=O)=O | [
337.13805358408996,
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0,
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0,
0,
0
] |
CO6.c16nc5nc(C=4n1.N15CCOCC1.C=4c1ccc(Cl)cc1 | [
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1,
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1,
2,
0,
1,
1
] |
c1cc(Cl)ccc15.C5C6.c16nc7c2c(n1)C=NC2.N17CCOCC1 | [
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0,
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0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO6.C6(=O)C4C5=O.c14cncc(C=3n1.C=3c1ccc(Cl)cc1.O5C | [
346.07203463999997,
0.17647058823529413,
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2,
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24,
5,
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CCN5CC1=O.c15cc(C=4ncn1.C=4c1ccc(Cl)cc1 | [
328.10908884400004,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS(=O)(=O)CC3.n13cc(C=4ccc1=O.C=4c1ccc(Cl)cc1 | [
337.05394205199997,
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0,
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22,
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[C@@]14NC(=O)NC1=O.c14cccnc1C=5.C=5c1ccc(Cl)cc1 | [
327.07745436799996,
0.11764705882352941,
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6,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@]14NC(=O)NC1=O.c14cccnc1C=5.C=5c1ccc(Cl)cc1 | [
327.07745436799996,
0.11764705882352941,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O64.c14cccc8c1.c18ccc7nn1.N17CCC5CC1.C5(N)=O | [
340.189926008,
0.42105263157894735,
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2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5=O.N54.S4(=O)(=O)c1ccc(C=3nc1.C=3c1ccc(Cl)cc1 | [
336.033540956,
0.06666666666666667,
5,
1,
2,
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22,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc(Cl)ccc1C=5.C=5c1cc4ccn1.C64.[NH+]16CCNC(=O)C1 | [
328.12111632809,
0.2222222222222222,
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2,
3,
5,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cnc(C=4c5c1.C=4c1ccc(Cl)cc1.C65=O.N16CC[NH2+]CC1 | [
328.12111632809007,
0.2222222222222222,
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2,
3,
5,
23,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc(Cl)ccc1C=4.C=4c1cc6ncn1.N16CCC[C@H]15.C5(N)=O | [
328.10908884400004,
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2,
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6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc(Cl)ccc1C=4.C=4c1cc6ncn1.N16CCC[C@@H]15.C5(N)=O | [
328.10908884400004,
0.23529411764705882,
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4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC4.O47.c17cccc8c1.c18cc5ccn1.C65=O.N16CC[NH+](C)CC1 | [
340.20195349209,
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1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC3.O34.c14cccc7c1.c17nc(S(C)=O)ncc18.C58=O.O56.C6C | [
348.11437811999997,
0.35294117647058826,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.O34.c14cccc7c1.c17nc(S(C)=O)ncc18.C58=O.O56.C6C | [
348.11437811999997,
0.35294117647058826,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC8.O87.c17cccc6c1.c16nc5c2[nH]cnc2n1.N15CCOCC1 | [
339.16952491200004,
0.3888888888888889,
7,
1,
4,
7,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC6.O65.c15cccc4c1.c14ncnc2[nH]cc(S(C)(=O)=O)c12 | [
331.09906240399994,
0.25,
6,
1,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1csc2c5nc7nc12.c15cnn6c1.C16C[NH2+]C1.C7(F)(F)F | [
326.06817743209,
0.3076923076923077,
5,
2,
4,
9,
22,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CCC6.O64.c14cccc8c1.c18cc7ncn1.N17CCC5CC1.C5(N)=O | [
340.189926008,
0.42105263157894735,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc(F)c2nc7nc5c2c1.c15cnn6c1.C16C[NH2+]C1.C7(F)(F)F | [
338.10233468409,
0.26666666666666666,
5,
2,
4,
9,
24,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC7.O76.c16cccc5c1.c15ncc2c(n1)N1CCC[C@@H]1C(=O)N2C | [
338.174275944,
0.42105263157894735,
6,
0,
4,
6,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCC4.O47.c17cccc8c1.c18ncccc15.C65=O.N16CC[NH2+]CC1 | [
326.18630342809,
0.3684210526315789,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O64.c14cccc8c1.c18ccc(S7(=O)=O)cn1.N75.C15CC1 | [
332.1194635,
0.35294117647058826,
5,
1,
3,
6,
23,
7,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC3.[NH+]364.C6C.C48.c18ccc7cc1.c17ccc(=O)n9c1.C9C5=O.O5C | [
329.18596908009,
0.3684210526315789,
5,
1,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC7.O76.c16cccc5c1.c15ncccc14.[C@]14(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.O76.c16cccc5c1.c15ncccc14.[C@@]14(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.O47.c17cccc8c1.c18ccc9nn1.C69=O.N65.C15CCOCC1 | [
341.17394159599996,
0.42105263157894735,
6,
1,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O65.c15cccc4c1.c14cccc2c1NC(=O)NS2(=O)=O | [
332.08307799199997,
0.1875,
6,
2,
3,
7,
23,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC3.O36.c16cccc7c1.c17ccc(S(N)(=O)=O)cc14.C54=O.O5C | [
349.098393708,
0.23529411764705882,
6,
2,
2,
7,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC6.O64.c14cccc8c1.c18cncc5c1.C75.N17CCOCC1=O | [
326.16304256399997,
0.3684210526315789,
5,
0,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O65.c15cccc4c1.c14ccc(S(=O)(=O)C2CNC2)cc1 | [
331.12421453200005,
0.3333333333333333,
4,
1,
3,
5,
23,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CCC4.O47.c17cccc8c1.c18cnc2c(c1)C[C@H]5C(=O)N2.C65=O.O6C | [
340.14230711999994,
0.3157894736842105,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CCC4.O47.c17cccc8c1.c18cnc2c(c1)C[C@@H]5C(=O)N2.C65=O.O6C | [
340.14230711999994,
0.3157894736842105,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc6ccc17.c17ncnc2cc3c(cc12)OCCO3.C96=O.N98.C18CC1 | [
347.126991404,
0.25,
6,
1,
5,
6,
26,
3,
0,
1,
1,
2,
2,
1,
3,
1,
0,
1
] |
CC7.O67.C6%10=O.c1%10cc8nc(C)n1.c18ccc9cc1.C49=O.N45.C15CC1 | [
325.142641468,
0.3333333333333333,
6,
1,
3,
6,
24,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO7.c17nc8c9cc1F.c18ccc%10cc1.C4%10=O.N45.C15CC1.C69=O.O6C | [
344.11723524399997,
0.2777777777777778,
6,
1,
3,
7,
25,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO7.C76=O.c16cccc2nc9ncc12.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
347.126991404,
0.2,
6,
1,
4,
6,
26,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
CC7.O67.C6%10=O.c1%10cc(F)cnc18.c18ccc9cc1.C49=O.N45.C15CC1 | [
328.12232062400005,
0.2777777777777778,
5,
1,
3,
6,
24,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
c1cc2nc7nc5c2cc1F.C7(F)(F)F.c15cnn6c1.C16C[NH2+]C1 | [
338.10233468409,
0.26666666666666666,
5,
2,
4,
9,
24,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.C76=O.c16ccc2nc9ncc2c1.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
347.126991404,
0.2,
6,
1,
4,
6,
26,
4,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
CO7.C76=O.c16c[nH]c2nc9ccc12.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
335.126991404,
0.21052631578947367,
6,
2,
4,
6,
25,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC7.O67.C6%10=O.c1%10cnc(C)nc18.c18ccc9cc1.C49=O.N45.C15CC1 | [
325.142641468,
0.3333333333333333,
6,
1,
3,
6,
24,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
Cc1cccc2c7c[nH]c12.c17ccnc6n1.c16cnn8c1.C18C[NH2+]C1 | [
331.16657102809,
0.21052631578947367,
6,
3,
5,
6,
25,
3,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cn1cc7c2ccccc21.c17ccnc6n1.c16cnn8c1.C18C[NH2+]C1 | [
331.16657102809,
0.21052631578947367,
6,
2,
5,
6,
25,
3,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CS6.c16ncc2ncnc9c2n1.c19ccc8cc1.C78=O.N75.C15CC1 | [
337.09973110000004,
0.23529411764705882,
6,
1,
4,
7,
24,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
c1ccc8cc1.N78.C75=O.N56.c16ccnc9c1.c19cnn%10c1.C1%10C[NH2+]C1 | [
335.16148564809004,
0.16666666666666666,
7,
4,
4,
7,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.C76=O.c16cc2c9nccc2[nH]1.c19ccc%10cc1.C5%10=O.N58.C18CC1 | [
335.126991404,
0.21052631578947367,
6,
2,
4,
6,
25,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC7.O67.C6%10=O.c1%10cc(C)nc8n1.c18ccc9cc1.C49=O.N45.C15CC1 | [
325.142641468,
0.3333333333333333,
6,
1,
3,
6,
24,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
C[C@H]1CCc2c(sc3ncnc6c23)C1.c16cnn7c1.C17C[NH2+]C1 | [
326.14339306009003,
0.47058823529411764,
5,
2,
5,
6,
23,
2,
0,
1,
1,
2,
0,
3,
3,
0,
1,
1
] |
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