input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CC3.O35.C54.c14cncc9c1.c19ccc7cc1.C67=O.N68.C8CC%10.[NH+]%10(C)C | [
342.21760355609,
0.4,
5,
2,
2,
5,
25,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc8ncc16.S8C.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
345.17435884009,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc6ccc13.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccc9cc1.c19ncn[nH]1 | [
350.1975368080901,
0.25,
6,
3,
3,
6,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1cn2cc8ccc2[nH+]1.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
338.20956429218,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cnc2ncccc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC8C.n18ccc6cc1=O.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
342.21760355609,
0.4,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8C.c18ncc6cn1.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccc9cc1.n19nccn1 | [
350.1975368080901,
0.25,
6,
2,
3,
6,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14ccnc6n1.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
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2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH2+]3.C37.c17ccc4cc1.c14ccc9cc1.C69=O.N65.C5CC8.[NH+]8(C)C | [
327.22996538818006,
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4,
2,
4,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2c(N)noc2c1 | [
339.18155239609007,
0.2631578947368421,
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4,
3,
6,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC4.N54.C56=O.c16ccc7cc1.c17ccc(C(N)=S)cc1 | [
342.16345980809007,
0.2631578947368421,
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4,
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5,
24,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccccc19.C19([NH3+])CC1 | [
339.22996538818006,
0.38095238095238093,
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5,
3,
4,
25,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccc9cc1.C9C[NH3+] | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccnc2ncccc12 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2c(c1)[C@@H]([NH3+])CC2 | [
339.22996538818006,
0.38095238095238093,
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5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2c(c1)[C@H]([NH3+])CC2 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14ccc6nn1.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
5,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cnc2cccc8c21.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
337.20228784009004,
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5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1c8ccc2nccn12.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
337.20228784009004,
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5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16c3ccnc1F.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14nccc6n1.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
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2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3C.O35.c15ncc4cn1.c14ccc7cc1.C67=O.N68.C8CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
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2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16ccc3nc1F.O3C | [
332.17688161609,
0.3333333333333333,
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24,
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0,
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0,
1,
1,
2,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14cncc6n1.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
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2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.c14cc6c5cc1F.O5C.c16ncc2c(n1)N(C)CC(=O)N2 | [
330.149204068,
0.35294117647058826,
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0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6C.c16cc3c4cc1F.O4C.c13ncccc1S5(=O)=O.N5C | [
338.110041688,
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2,
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23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3C.c13cc5c4cc1F.O4C.c15ccc6cn1.C6S(N)(=O)=O | [
338.110041688,
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23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14cnc6nc1.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
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2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3C.c13cc5c4cc1F.O4C.c15ncc(S(N)(=O)=O)cc1F | [
342.084969812,
0.26666666666666666,
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2,
2,
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23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7C.c17cc4c5cc1F.O5C.c14ncnc2[nH]cc6c12.C6(N)=O | [
328.133554004,
0.23529411764705882,
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3,
3,
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24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS(=O)(=O)c1cc3cnc15.c15ccc(F)c4c1.C4O.C3(F)(F)F | [
349.039577092,
0.21428571428571427,
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1,
2,
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23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nccc7n1.c17nc4cc8n1.c18ccc(F)c5c1.C5O.C64.O6C | [
340.13355400399996,
0.2222222222222222,
6,
1,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC5.O65.C6%10=O.c1%10cc9ncc17.C37=O.O38.C8C.c19ccc(F)c4c1.C4O | [
347.11690089599995,
0.2777777777777778,
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2,
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25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3C.c13cc5c4cc1F.O4C.c15ccc(S(N)(=O)=O)c(F)n1 | [
342.084969812,
0.26666666666666666,
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2,
2,
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23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6C.c16cc3c4cc1F.O4C.c13ccc(S5(=O)=O)cn1.N5C | [
338.110041688,
0.3125,
5,
1,
2,
7,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+](C)/C=C/c1cc5ncc14.O4COC.c15ccc(F)c3c1.C3O | [
333.16089720408996,
0.2777777777777778,
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24,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.O65.C6%10=O.c1%10ccnc9c17.C37=O.O38.C8C.c19ccc(F)c4c1.C4O | [
347.11690089599995,
0.2777777777777778,
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2,
7,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc5cc7c1.N65.C64=O.N48.C18CC[NH2+]CC1.c17ccc(F)c9c1.C9O | [
344.17688161609,
0.3157894736842105,
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5,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1ccc(S(=O)(=O)c2ccc4nn2)cc1.c14ccc(F)c5c1.C5O | [
344.063091496,
0.058823529411764705,
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3,
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24,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)c3cc15.c15ccc(S(N)(=O)=O)cc14.C4(F)(F)F.C3O | [
349.039577092,
0.14285714285714285,
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3,
2,
9,
23,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc4ccc18.c18ccc(F)c7c1.C7O.O64.C6C5.[NH+]15CCOCC1 | [
332.16564823608996,
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5,
24,
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0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1ccc5c7c1.c17ccc(F)c9c1.C9O.N65.C64=O.N48.C18CC[NH2+]CC1 | [
344.17688161609004,
0.3157894736842105,
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6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc2c(cc15C1(CC[NH2+]CC1)C(=O)N2.c15ccc(F)c6c1.C6O | [
327.15033252009,
0.3157894736842105,
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0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC3=O.N38.c18cc5c9cc14.c14ccc(F)c7c1.C7O.C69=O.O6C.O5C | [
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0,
0,
0,
2,
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0,
0,
0
] |
c1cc7cc4c1.C157CCOCC1.C5(N)=O.c14ccc(F)c6c1.C6O | [
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1,
1,
2,
0,
2,
0,
1,
1
] |
c1ccc4c6c1.c16ccc(F)c7c1.C7O.C54=O.N15CCC([NH3+])CC1 | [
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0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc5ccc17.c17ccc(F)c9c1.C9O.N65.C64=O.N48.C18CC[NH2+]CC1 | [
344.17688161609004,
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1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc4cc6c1.C54=O.N15CCC([NH3+])CC1.c16ccc(F)c7c1.C7O | [
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0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)c3cc15.c15cc4ccc1S(N)(=O)=O.C4(F)(F)F.C3O | [
349.039577092,
0.14285714285714285,
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23,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc2c(cc15NC(=O)C21CC[NH2+]CC1.c15ccc(F)c6c1.C6O | [
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0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1cc(F)c3cc15.c15ccc4cc1S(N)(=O)=O.C4(F)(F)F.C3O | [
349.039577092,
0.14285714285714285,
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23,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc4ccc16.c16ccc(F)c7c1.C7O.C54=O.N15CCC([NH3+])CC1 | [
329.16598258409005,
0.3157894736842105,
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4,
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5,
24,
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0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
COCO3.c13ccc6cc17.c17ccc(F)c4c1.C4O.C6C5=O.O5C | [
334.12165192799995,
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6,
24,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN4C.c14cc3c7cc16.c16ccc(F)c8c1.C8O.C57=O.O5C.O3C | [
333.1376363399999,
0.2777777777777778,
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1,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc(F)c3cc15.c15ccc(S(N)(=O)=O)c4c1.C4(F)(F)F.C3O | [
349.039577092,
0.14285714285714285,
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23,
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0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1ccc(S5(=O)=O)c6c1.c16ccc(F)c4c1.C4O.N15CCCC1 | [
335.099142656,
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1,
3,
6,
23,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6C.[NH+]16CCN4CC1.c14ccc5cn1.c15ccc(F)c7c1.C7O | [
330.19761706008995,
0.42105263157894735,
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2,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc7n2cc5cc2c1.c17ccc(F)c6c1.C6O.[C@@H]15C[NH2+]CCO1 | [
327.15033252009,
0.2631578947368421,
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3,
4,
5,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc7n2cc5cc2c1.c17ccc(F)c6c1.C6O.[C@H]15C[NH2+]CCO1 | [
327.15033252009,
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3,
4,
5,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6.N16CC[NH+]4CC1.C45.c15ccc8nc1.c18ccc(F)c7c1.C7O | [
330.19761706008995,
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1,
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2,
0,
1,
1
] |
CO4.c14cc5c8c2c1OCO2.c18ccc(F)c7c1.C7O.C65=O.O6C | [
334.08526642,
0.23529411764705882,
6,
1,
3,
7,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
c1cc(S(=O)(=O)C2CC[NH2+]CC2)ccc14.c14ccc(F)c5c1.C5O | [
350.12206917209005,
0.3333333333333333,
4,
3,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.O64.C65=O.c15cn2cc8cc(F)c2[nH+]1.c18ccc(F)c7c1.C7O | [
333.10452520009,
0.17647058823529413,
5,
2,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C65=O.c15c(C)[nH]c2ncc8nc12.c18ccc(F)c7c1.C7O | [
329.11756959199994,
0.23529411764705882,
6,
2,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2c(cc15COC1(CC[NH2+]CC1)O2.c15ccc(F)c6c1.C6O | [
330.14999817209,
0.3684210526315789,
4,
3,
4,
5,
24,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
C[NH+]1CCN6CC1.c16cc5ncn1.c15ccc7nc1.c17ccccc1 | [
332.18697212409,
0.25,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cnc(S(C)(=O)=O)nc15.c15ccc4nc1.c14ccccc1 | [
325.08849771999996,
0.11764705882352941,
5,
0,
3,
6,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN5.S5(=O)(=O)c1ccc4nc1.c14ccc6nc1.c16ccccc1 | [
325.08849772,
0.058823529411764705,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCN6CC1.c16nccnc15.c15ccc7nc1.c17ccccc1 | [
332.18697212409,
0.25,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[NH+]1CCN6CC1.c16ccc5nn1.c15ccc7nc1.c17ccccc1 | [
332.18697212409,
0.25,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN5.S5(=O)(=O)c1cccnc14.c14ccc6nc1.c16ccccc1 | [
325.08849772,
0.058823529411764705,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6C.c16cc7c3cc1F.O3C.c17ccc(=O)n4c1.C4C5=O.O5C | [
333.13763634,
0.3333333333333333,
5,
0,
2,
6,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc8cc1.c18ccc5cn1.c15ncccc17.C67=O.N16CC[NH2+]CC1 | [
345.17098771209004,
0.19047619047619047,
5,
2,
4,
5,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO5.c15cc4nc(S(C)(=O)=O)n1.c14ccc6nc1.c16ccccc1 | [
341.08341234000005,
0.11764705882352941,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7=O.N75.c15nc8c2[nH]cnc2n1.c18ccc6nc1.c16ccccc1 | [
330.12290906799996,
0.05555555555555555,
7,
2,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
C[C@@H]1C(=O)Nc2cnc6nc2N1C.c16ccc5nc1.c15ccccc1 | [
331.143310164,
0.15789473684210525,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
C[C@H]1C(=O)Nc2cnc6nc2N1C.c16ccc5nc1.c15ccccc1 | [
331.143310164,
0.15789473684210525,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CO5.c15cc4nc(S(C)=O)n1.c14ccc6nc1.c16ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO5.c15cc4nc(S(C)=O)n1.c14ccc6nc1.c16ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc5nc(S(C)(=O)=O)n1.c15ccc4nc1.c14ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[C@@]16NC(=O)NC1=O.c16cccnc15.c15ccc7nc1.c17ccccc1 | [
344.127325752,
0.1,
6,
2,
4,
6,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[C@]16NC(=O)NC1=O.c16cccnc15.c15ccc7nc1.c17ccccc1 | [
344.127325752,
0.1,
6,
2,
4,
6,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[NH+]1CCN6CC1.c16ncc7cn1.c17ccc5nc1.c15ccccc1 | [
332.18697212409,
0.25,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc6cc1.c16ccc5cn1.c15ccc2c(c1)C(=O)NS2(=O)=O | [
336.05686324399994,
0,
5,
1,
4,
6,
24,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
c1ccc5cc1.c15ccc4cn1.c14ccc(S(N)(=O)=O)c(F)n1 | [
329.06342584399994,
0,
5,
2,
3,
7,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc5cc1.c15ccc4cn1.c14ncc(S(N)(=O)=O)cc1F | [
329.063425844,
0,
5,
2,
3,
7,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nc(S(C)(=O)=O)ncc14.c14ccc5nc1.c15ccccc1 | [
325.08849772,
0.11764705882352941,
5,
0,
3,
6,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc6cc1.c16ccc5cn1.c15ccc2c(c1)S(=O)(=O)NC2=O | [
336.05686324399994,
0,
5,
1,
4,
6,
24,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
c1ccc4cc1.c14ccc6cn1.c16ccc5cn1.C5S(N)(=O)=O | [
325.08849771999996,
0.058823529411764705,
5,
2,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc8cc1.c18ccc5cn1.c15cc7ccn1.C67.[NH+]16CCNC(=O)C1 | [
345.17098771209,
0.19047619047619047,
5,
2,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc8cc1.c18ccc5cn1.c15cc6ncn1.N16CCC[C@@H]17.C7(N)=O | [
345.158960228,
0.2,
6,
2,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc8cc1.c18ccc5cn1.c15cc6ncn1.N16CCC[C@H]17.C7(N)=O | [
345.158960228,
0.2,
6,
2,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[NH+]1CCN6CC1.c16nccc5n1.c15ccc7nc1.c17ccccc1 | [
332.18697212409,
0.25,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc5cc1.O54.c14ccccc16.c16ccc(S(N)(=O)=O)nn1 | [
327.067762276,
0,
6,
2,
3,
7,
23,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccc6cc1.O64.c14ccccc18.c18cc5nc7c1.C5(N)=O.C7(N)=O | [
333.11134134,
0,
6,
4,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc5c2c(c1)C1(CC[NH2+]CC1)C(=O)N2.c15ccc(F)c6c1.C6O | [
327.15033252009,
0.3157894736842105,
4,
4,
4,
5,
24,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO6.c16ccc8c5c1.C45.[NH+]14CCOCC1.c18ccc(F)c7c1.C7O | [
332.16564823608996,
0.3684210526315789,
4,
2,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)ccc14.C64.n16nccc5c1=O.c15ccc(F)c7c1.C7O | [
328.10233412799994,
0.1111111111111111,
4,
1,
3,
6,
24,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
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