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0,
1
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cccc2c1NC(=O)CO2 | [
342.13280505599994,
0.29411764705882354,
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] |
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14ccc7nc1.C57=O.N5(C)C | [
343.164439532,
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CC8C.n18nccc6c1=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
331.164439532,
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] |
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cc(F)cnc17.C37=O.O3C | [
348.12338324399997,
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0,
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0
] |
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17cn9c(=O)cn1.C19CCC1 | [
343.164439532,
0.47058823529411764,
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1
] |
CC(C)C8.n18cc6ncc1=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
345.18008959599996,
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] |
CC5(C)C.O65.C63=O.N34.c14ncc9cn1.c19ccc7nc1.O87.C8C%10.O%10C | [
346.16410518399994,
0.4117647058823529,
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0,
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0
] |
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16ccc7nc1.O7COC | [
332.14845511999994,
0.375,
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1,
2,
8,
24,
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0,
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0
] |
CC8C.n18cc6ncc1=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
331.164439532,
0.4375,
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CC5(C)C.O65.C63=O.N34.c14ncc9cn1.c19ccnc7c1.O87.C8C%10.O%10C | [
346.16410518399994,
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0,
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0
] |
CC4(C)C.O54.C53=O.N37.c17ncc6cn1.c16cc(F)ccc18.C8(N)=O | [
332.128468624,
0.25,
7,
3,
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8,
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0,
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0,
0,
0
] |
Cc1cc8ccc16.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C.C8(N)=O | [
328.15354049999996,
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0,
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0
] |
CC(C)C8.n18cc6cnc1=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
345.18008959599996,
0.47058823529411764,
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25,
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0,
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2,
0,
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0
] |
CC8C.n18ncc6cc1=O.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C | [
331.164439532,
0.4375,
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2,
8,
24,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
C[NH+]1CCN5CC1.C57=O.c17ccnc4c1.c14cccc6c1Cl.O6C | [
346.13168101209,
0.3333333333333333,
5,
1,
3,
6,
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1,
1,
1,
1,
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0,
1,
1
] |
CC5(C)C.O65.C63=O.N37.c17ncc4cn1.c14cc8ncc19.O9C.O8C | [
332.14845511999994,
0.375,
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2,
8,
24,
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0,
0,
2,
2,
0,
0,
0
] |
CO5.c15cccc4c1Cl.c14ccc6nn1.N16CCC7CC1.C7(N)=O | [
346.119653528,
0.35294117647058826,
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24,
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0,
1,
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1,
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2,
0,
1,
1
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cn2ncnc2cc1F | [
330.1240519400001,
0.26666666666666666,
8,
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3,
9,
24,
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0,
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3,
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0,
0,
0
] |
CO4.c14cccc6c1Cl.c16ccc7cn1.C57=O.N15CCOCC1 | [
332.092770084,
0.29411764705882354,
5,
0,
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6,
23,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cc(F)cn2ncnc12 | [
330.1240519400001,
0.26666666666666666,
8,
1,
3,
9,
24,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2coc(O)c2c1 | [
328.117154992,
0.25,
8,
2,
3,
8,
24,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC5(C)C.O65.C63=O.N39.c19ncc4cn1.c14cccc8c17.C7(N)=O.O8C | [
344.14845511999994,
0.29411764705882354,
8,
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8,
25,
4,
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0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5(C)C.O65.C63=O.N34.c14ncc9cn1.c19cncc7c1.O87.C8C%10.O%10C | [
346.16410518399994,
0.4117647058823529,
8,
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8,
25,
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0,
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2,
2,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2c(c1)CCCN2 | [
327.16952491200004,
0.4117647058823529,
7,
2,
3,
7,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
Cc1ncc7cc14.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C | [
344.14845511999994,
0.35294117647058826,
8,
1,
2,
8,
25,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2ncnn2c1F | [
330.1240519400001,
0.26666666666666666,
8,
1,
3,
9,
24,
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0,
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0,
0,
0,
3,
3,
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0
] |
CC4(C)C.N54.C57=O.c17ccc6nc1.c16ccc3c8c1.C8(=O)[O-].O3C | [
327.13503066791,
0.2777777777777778,
6,
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6,
24,
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0,
0,
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1,
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0,
0,
0
] |
CC4.O74.C79=O.c19cnc8nc15.c15ccc6c%10c1.C%10(=O)[O-].O6C.C18CC1 | [
341.11429522391,
0.3333333333333333,
7,
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3,
7,
25,
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0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC(C)(C)C5=O.N54.c14ccc7nn1.c17ccc3c6c1.C6(=O)[O-].O3C | [
328.1302796359099,
0.29411764705882354,
7,
1,
2,
7,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc7cc15.C5(=O)[O-].c17ncnc2sc3c(c12)CC[NH2+]C3 | [
341.0834123400001,
0.23529411764705882,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CO4.c14ccc8cc15.C5(=O)[O-].c18ccc2c7c[nH]c2n1.C67=O.O6C | [
325.08299509590995,
0.11764705882352941,
7,
1,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.c14ccc8cc15.C5(=O)[O-].c18ncnc2ccc7cc12.C67=O.O6C | [
337.08299509591,
0.1111111111111111,
7,
0,
3,
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25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.O64.C68=O.c18c[nH]c2c7ncnc12.c17ccc5c9c1.C9(=O)[O-].O5C | [
340.0938941279099,
0.17647058823529413,
8,
1,
3,
8,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O43.c13ccc5c(Cl)c1.c15cnc(S(C)(=O)=O)nc1C | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15cccc4c1Cl.c14ncnc2[nH]cc(S(C)(=O)=O)c12 | [
337.02878992399997,
0.14285714285714285,
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1,
3,
8,
22,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO5.c15ccc4cc16.C6(=O)[O-].c14ncnc2cnc7nc12.S7C | [
327.0557347919101,
0.13333333333333333,
7,
0,
3,
8,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7(C)C.c17nc4c2[nH]cnc2n1.c14ccc5c6c1.C6(=O)[O-].O5C | [
325.13061398390994,
0.29411764705882354,
7,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.c14ccc8cc15.C5(=O)[O-].c18ncc2cccc7c2n1.C67=O.O6C | [
337.08299509591,
0.1111111111111111,
7,
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25,
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0,
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0,
0,
2,
1,
3,
0,
0,
0
] |
Subsets and Splits