input
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3.57k
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c1cc(=O)n6nc17.c17cnn5c1.C15CCCCC1.C16CCOCC1 | [
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CO7.C75=O.c15cc6cn2ncnc12.c16cnn8c1.C18CCCCC1 | [
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CC6.O64.c14ccc5c(Cl)c1.c15ccc7nn1.N17CC[NH2+][C@H](C)C1 | [
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c1cncc6c1.c16ccc5cc1.c15ccc2c(c1)S(=O)(=O)NC2=O | [
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CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(n1)CC[NH2+]C2 | [
328.17680136409,
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CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17ccc9nn1.N19CCCC1 | [
342.18042394400004,
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1
] |
CC6.O64.c14ccc5c(Cl)c1.c15cnc7nc1.N17CC[NH+](C)CC1 | [
333.14766542409,
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] |
Cc1cc(C)nc6c18.C8(N)=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
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0,
0,
0
] |
CC8.N89C.c19ccnc4n1.c14cnc7nc1.N37.C63=O.O65.C5(C)(C)C | [
330.180423944,
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24,
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0,
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0
] |
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14ncccc17.C57=O.N5(C)C | [
343.164439532,
0.35294117647058826,
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CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14nccc7c1F.C37=O.O3C | [
348.12338324399997,
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CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncnc2[nH]cc(F)c12 | [
330.1240519400001,
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] |
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ccc7cn1.C37=O.O3C | [
330.13280505599994,
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CC6(C)C.O76.C74=O.N49.c19ncc5cn1.c15nccc%10n1.N%108.C18CC1 | [
328.16477388000004,
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1
] |
CC4.O43.c13ccc5c(Cl)c1.c15ncc(S(N)(=O)=O)cc1F | [
330.024119144,
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21,
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CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cccc7n1.C37=O.O3C | [
330.13280505599994,
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] |
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ncc(F)cc17.C37=O.O3C | [
348.12338324399997,
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CC5.O54.c14ccc6c(Cl)c1.c16ccc2c(c1)C(=O)NS2(=O)=O | [
337.01755654399994,
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22,
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] |
Cc1cc7cc4n1.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C | [
344.14845511999994,
0.35294117647058826,
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8,
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CC5.O59.c19cc(C)nc4n1.c14cnc7nc1.N37.C63=O.O68.C8(C)(C)C | [
331.164439532,
0.4375,
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8,
24,
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0,
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2,
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0,
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] |
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ncccc17.C37=O.O3C | [
330.13280505599994,
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24,
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0,
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0,
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0,
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0
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CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cc7ccn1.C37=O.O3C | [
330.13280505599994,
0.3125,
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8,
24,
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2,
0,
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0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18nccc2c1ncn2C | [
326.14912381600004,
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0,
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0,
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0
] |
CC6.O64.c14ccc8c(Cl)c1.c18cc7ccn1.C57.[NH+]15CCNC(=O)C1 | [
346.13168101209,
0.3333333333333333,
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2,
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1,
1,
1,
2,
0,
1,
1
] |
CC6.O64.c14ccc5c(Cl)c1.c15ccnc7n1.N17CC[NH+](C)CC1 | [
333.14766542409,
0.4117647058823529,
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1,
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0,
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1
] |
CC6.O64.c14ccc8c(Cl)c1.c18cc5ncn1.N15CCC[C@H]17.C7(N)=O | [
346.119653528,
0.35294117647058826,
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24,
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0,
1,
1
] |
CC6.O64.c14ccc8c(Cl)c1.c18cc5ncn1.N15CCC[C@@H]17.C7(N)=O | [
346.119653528,
0.35294117647058826,
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0,
1,
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] |
CC6.O64.c14ccc5c(Cl)c1.c15ncccc17.[C@@]17(C)NC(=O)NC1=O | [
345.088019052,
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] |
CC6.O64.c14ccc5c(Cl)c1.c15ncccc17.[C@]17(C)NC(=O)NC1=O | [
345.088019052,
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1,
2,
0,
1,
1
] |
CC6.O64.c14ccc5c(Cl)c1.c15nccnc17.N17CC[NH+](C)CC1 | [
333.14766542409,
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2,
0,
1,
1
] |
CC5.O53.c13ccc4c(Cl)c1.c14ccc(S6(=O)=O)cn1.N6C | [
326.04919102,
0.21428571428571427,
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21,
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0,
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1,
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0,
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] |
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ccc7c(F)n1.C37=O.O3C | [
348.12338324399997,
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0,
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0,
2,
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0,
0,
0
] |
Cc1ccnc4c17.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C | [
344.14845511999994,
0.35294117647058826,
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1,
2,
8,
25,
3,
0,
0,
0,
0,
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2,
2,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18nccc2ncn(C)c12 | [
326.14912381600004,
0.3125,
8,
1,
3,
8,
24,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC5(C)C.O65.C63=O.N37.c17ncc4cn1.c14cc9cc8n1.O8C.O9C | [
332.14845511999994,
0.375,
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1,
2,
8,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1cc4ncc17.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C | [
344.14845511999994,
0.35294117647058826,
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8,
25,
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2,
2,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncc2c(n1)CCCN2 | [
328.16477388000004,
0.4375,
8,
2,
3,
8,
24,
2,
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0,
1,
1,
0,
2,
2,
0,
0,
0
] |
Cc1nc6nc7c1F.c16cnc8nc1.N38.C53=O.O54.C4(C)(C)C.O7C | [
335.139367656,
0.4,
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9,
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0,
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0,
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2,
2,
0,
0,
0
] |
Cc1ccc7nc14.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C | [
344.14845511999994,
0.35294117647058826,
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1,
2,
8,
25,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncnc2ccn(C)c12 | [
326.14912381600004,
0.3125,
8,
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3,
8,
24,
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0,
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0,
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0,
0,
0
] |
Subsets and Splits