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3.57k
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CC4.O64.C69=O.c19cc2ccncc2c8n1.c18ccc5nc17.O7C.O5C | [
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CO3.c13ccc7c6n1.O6C.c17cc4cc8n1.C8(F)(F)F.C54=O.O5C | [
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CO4.c14ccc8c7n1.O7C.c18nc(C=5cc2cc[nH]c12.C=5C6=O.O6C | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccc5nn1.N15CC[NH+](C)CC1 | [
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CC5.N59.S9(=O)(=O)c1cccnc16.c16ccc8cc1.C38.[NH+]374.C7C.C4C | [
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CC3.[NH+]364.C6C.C48.c18ccc7cc1.c17cc5nc(S(C)=O)n1.O5C | [
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CC3.[NH+]364.C6C.C48.c18ccc7cc1.c17cc5nc(S(C)=O)n1.O5C | [
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CC3.O34.c14ccc7c6n1.c16ccc9nc1%10.O%10C.O9C.C57=O.O58.C8C | [
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CO4.c14ccc8c7n1.O7C.c18ncnc2c5csc12.C65=O.O6C | [
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CO6.c16ccc8c4n1.O4C.c18cc7nc5n1.S5C.N17CCCC1 | [
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CO3.c13ccc7c6n1.O6C.c17ncc8cc14.C8(F)(F)F.C54=O.O5C | [
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CO6.c16ccc8c4n1.O4C.c18ncc2cc5c7cc2n1.O7C.O5C | [
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CC4.O64.C6%10=O.c1%10cnc9nc17.c17ccc5nc18.O8C.O5C.C19CC1 | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18cncc5n1.N15CCOCC1 | [
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CO4.c14ccc8c7n1.O7C.c18cccc5n1.O65.C6C9.[NH+]19CCCC1 | [
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CC4.O64.C69=O.c19c[nH]c2cc8ncc12.c18ccc5nc17.O7C.O5C | [
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CC(C)(C)C5=O.N54.c14ccc8nc17.c17ccc6nc13.O3C.O6C.C8O | [
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CO6.C6C4.O49.c19ccc2ncnc8c2c1.c18ccc5nc17.O7C.O5C | [
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CO3.c13ccc7c6n1.O6C.c17cncc4n1.O54.C5C(F)(F)C(F)F | [
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CO4.c14ccc8c7n1.O7C.c18ccc9nn1.C69=O.N65.c15ccccc1 | [
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CO4.c14ccc8c7n1.O7C.c18cc5ccn1.C65=O.N16CCCCC1 | [
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CO3.c13ccc7c6n1.O6C.c17ncc4cc18.C54=O.O5C.C8(F)(F)F | [
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Cc1cc5no1.N65.C69=O.c19cccnc18.c18ccc7nc14.O4C.O7C | [
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CO4.c14ccc8c7n1.O7C.c18ncnc2cc5sc12.C65=O.O6C | [
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CC4.O64.C69=O.c19cn2cc8ccc2[nH+]1.c18ccc5nc17.O7C.O5C | [
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CC4.O64.C69=O.c19cn2ccc8cc2[nH+]1.c18ccc5nc17.O7C.O5C | [
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CC7.[NH+]74%11.C4C.C%116.c16ccc%10cc1.c1%10ccc8cn1.C58=O.N59.C9C3.O3C | [
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CC5.N59.S9(=O)(=O)c1ccc6nc1.c16ccc8cc1.C38.[NH+]374.C7C.C4C | [
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CN9C.c19cc4c8cc17.c17ccc6nc13.O3C.O6C.C58=O.O5C.O4C | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccnc5n1.N15CCC([NH3+])CC1 | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18cc5ncn1.N15CC[NH+](C)CC1 | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18cncc5n1.N15CCC([NH3+])CC1 | [
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CO7.c17ccc5c6n1.O6C.c15ccc2c(c1)COC1(CC[NH2+]CC1)O2 | [
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CO3.c13ccc7c6n1.O6C.c17cnc4c8c1.C54=O.O5C.C8(F)(F)F | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18nccnc15.N15CC[NH+](C)CC1 | [
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18nccc5n1.N15CCC([NH3+])CC1 | [
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CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17nc(S(C)(=O)=O)ncc1C | [
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CC5.[NH+]536.C3C.C68.c18ccc7cc1.c17ccc(S4(=O)=O)cn1.N4(C)C | [
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CC7.[NH+]74%10.C4C.C%108.c18ccc6cc1.c16cc9c3nn1.O3C.C59=O.O5C | [
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Cc1cn5cn1.c15ccc8nc16.O6C.c18ccc7nc14.O4C.O7C | [
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CN6C.c16cc4nc7n1.c17ccc3nc15.O5C.O3C.C4(F)(F)F | [
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C[NH+]1CCC7CC1.O75.c15ccnc8c1.c18ccc4nc16.O6C.O4C | [
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CO8.c18ccc6c7n1.O7C.c16ncnc2c1ncn25.c15ccccc1 | [
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CC4.O64.C69=O.c19c[nH+]c2ccc8cn12.c18ccc5nc17.O7C.O5C | [
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CC4.O64.C69=O.c19cn2cc8cc(F)c2[nH+]1.c18ccc5nc17.O7C.O5C | [
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CC4.O64.C69=O.c19ncn2c8cccc12.c18ccc5nc17.O7C.O5C | [
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CC6=O.N65.c15nc2ccc8nc2s1.c18ccc7nc14.O4C.O7C | [
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CO8.c18ccc6c7n1.O7C.c16ccc5cc1.[C@]125CC[NH2+][C@H]1COCC2 | [
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CO8.c18ccc6c7n1.O7C.c16ccc5cc1.[C@@]125CC[NH2+][C@H]1COCC2 | [
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CO8.c18ccc6c7n1.O7C.c16ccc5cc1.[C@@]125CC[NH2+][C@@H]1COCC2 | [
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CO8.c18ccc6c7n1.O7C.c16ccc5cc1.[C@]125CC[NH2+][C@@H]1COCC2 | [
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CO4.c14ccc8c7n1.O7C.c18ccc5cn1.O65.C69.C19CC[NH2+]CC1 | [
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CO6.c16ccc8c4n1.O4C.c18ncnc2c7cc5cc12.O7C.O5C | [
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CC7C.[NH+]17CCN5CC1.c15ccc8cn1.c18ccc4nc16.O6C.O4C | [
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C[NH+](C)/C=C/c1cc4ncc13.O3COC.c14ccc5nc16.O6C.O5C | [
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CC4.[NH+]475.C7C.C59.c19ccc8cc1.c18cnc2onc%10c2n1.C6%10=O.O6C | [
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6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18ccc5c(F)c1.C75.[NH+]17CCOCC1 | [
333.16089720408996,
0.3888888888888889,
5,
1,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO3.c13ccc7c6n1.O6C.c17cc8c9cc14.O4C.O9C.C58=O.O5C | [
333.12123732799995,
0.29411764705882354,
7,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18ccc6c7n1.O7C.c16cccc2cc5cn12.[C@@H]15C[NH2+]CCO1 | [
340.16556798409,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18ccc6c7n1.O7C.c16cccc2cc5cn12.[C@H]15C[NH2+]CCO1 | [
340.16556798409,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC3.O34.c14ncc6cc17.c16ccc9nc1%10.O%10C.O9C.C57=O.O58.C8C | [
332.13722174,
0.35294117647058826,
7,
0,
2,
7,
24,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19cc8c2nccn2c1.c18ccc5nc17.O7C.O5C | [
327.121906024,
0.23529411764705882,
7,
0,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCS(=O)(=O)c1ccc(F)c3c1.c13ccc4nc15.O5C.O4C | [
325.07840721199995,
0.26666666666666666,
5,
0,
2,
7,
22,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19cc2ncc8cc2[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
] |
CC4.O64.C69=O.c19cc2c8ccnc2[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(C)C.O56.C53=O.N38.c18ncc7cn1.c17ccc9nc14.O4C.O9C | [
332.14845511999994,
0.375,
8,
1,
2,
8,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13ccc7c6n1.O6C.c17cnc8cc14.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.c19cc2cc8cnc2[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
] |
CC4.O64.C69=O.c19c[nH+]c2c8cccn12.c18ccc5nc17.O7C.O5C | [
328.12918247608997,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO6.c16ccc5c4n1.O4C.c15ccc2c(c1)C=C(C7=O)CO2.O7C | [
327.110672644,
0.2222222222222222,
6,
0,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc8c7n1.O7C.c18ccc5nc1.O65.C6C9.[NH+]19CCCC1 | [
330.18121804809,
0.4444444444444444,
6,
1,
3,
6,
24,
7,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO3.c13ccc7c6n1.O6C.c17c4cc8cc19.O4C.C58=O.O5C.O9C | [
333.12123732799995,
0.29411764705882354,
7,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc8c7n1.O7C.c18ccc5nc1.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.c19cn2c8cccc2[nH+]1.c18ccc5nc17.O7C.O5C | [
328.12918247608997,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O64.C69=O.c19c(C)nc2cc8ccn12.c18ccc5nc17.O7C.O5C | [
341.137556088,
0.2777777777777778,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
C[C@@H]98.c18ccc7cc1.c17ccc4nc16.O6C.O4C.N59.C5(=O)C3.O3C | [
330.15795718399994,
0.3333333333333333,
6,
1,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19c[nH+]c2cc8ccn12.c18ccc5nc17.O7C.O5C | [
328.12918247608997,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.c17ccc5c6n1.O6C.c15ccccc1S4(=O)=O.N14CCCC1 | [
348.11437812,
0.35294117647058826,
6,
0,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc8c4n1.O4C.c18cc9c5cc17.O7C.O5C.C19OCCO1 | [
347.13688739199995,
0.3888888888888889,
7,
0,
3,
7,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16nc7cc2[nH]cnc12.C17CC[NH2+]CC1 | [
333.18222109209006,
0.3157894736842105,
6,
3,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CO3.c13ccc7c6n1.O6C.c17cc9c8cc14.O4C.C58=O.O5C.O9C | [
333.12123732799995,
0.29411764705882354,
7,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C6(=O)C7.c17cnc5nc18.c18cccc2nn(C)cc12.S5C | [
342.11504681599996,
0.29411764705882354,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3=O.N39.c19ccc6cc18.C58=O.O5C.c16ccc4nc17.O7C.O4C | [
330.121571676,
0.23529411764705882,
7,
1,
2,
7,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.c17ccc5c6n1.O6C.c15cccc2c1NC(=O)C21CCOCC1 | [
340.14230712,
0.3684210526315789,
6,
1,
4,
6,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ncnc2c1nnn28.C87.c17ccccc1 | [
341.13889348000004,
0.10526315789473684,
7,
0,
5,
7,
26,
3,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18cnn7c(=O)c1.C75.c15cccc(F)c1 | [
341.117569592,
0.16666666666666666,
6,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17ccc5c6n1.O6C.c15ccc2c(c1)C1(CCOCC1)C(=O)N2 | [
340.14230712,
0.3684210526315789,
6,
1,
4,
6,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc8c4n1.O4C.c18ccnn7c1=O.C75.c15ccc(F)cc1 | [
341.117569592,
0.16666666666666666,
6,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18ccc5cc1.C5C7.[NH+]17CCOCC1 | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc8c4n1.O4C.c18ccc5cc1F.C75.[NH+]17CCOCC1 | [
333.16089720408996,
0.3888888888888889,
5,
1,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17ccc5cc1.n15cc8ccc1=O.c18ccc4nc16.O6C.O4C | [
338.12665705599994,
0.15789473684210525,
6,
0,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18cnc(=O)n7c1.C75.c15ccc(F)cc1 | [
341.117569592,
0.16666666666666666,
6,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18ccc9cc1.C79.[NH+]17CCC5CC1.C5[NH3+] | [
343.22488000818004,
0.45,
5,
4,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
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