input
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3.57k
| mc_labels
sequence |
|---|---|
C[NH+]1CCC[C@@H]19.C98.c18c[nH]c2ccc7cc12.c17cnn6c1.C16C[NH2+]C1 | [
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c1ccc6cc1.C56.N75.C78=O.c18ccccc19.c19cnn%10c1.C1%10C[NH2+]C1 | [
333.17098771209004,
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CO7.C75=O.C156CCCC1.c16ccc9cc1.c19cnn8c1.C18C[NH2+]C1 | [
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CC4.N34.C3%10=O.c1%10ccc6cc1.c16nc7ncc19.S7C.C59=O.O58.C8C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncc2cc9ccc2n1.C69=O.O6C | [
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CC4.N64.C67=O.c17ccc8cc1.c18ncnc2cnc5nc12.S5C | [
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CC3.N53.C56=O.c16ccc7cc1.c17nc8ccc14.C8(F)(F)F.C4(N)=O | [
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CC5.N45.C49=O.c19ccc7cc1.c17ncnc2[nH]c%10cc12.C6%10=O.O68.C8C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncnc2ccc9cc12.C69=O.O6C | [
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CC5.N45.C4%10=O.c1%10ccc7cc1.c17ncnc2[nH]cc9c12.C69=O.O68.C8C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncnc2cc9ccc12.C69=O.O6C | [
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CC5.N75.C78=O.c18ccc9cc1.c19nc6cc2[nH]cnc12.C16CC[NH2+]CC1 | [
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CC4.N64.C67=O.c17ccc8cc1.c18nc5nc2nc[nH]c12.C5(F)(F)F | [
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CC7.N67.C69=O.c19ccc8cc1.c18ccc%10nn1.C4%10=O.N45.C15CCCC1 | [
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CC5.N45.C4%10=O.c1%10ccc7cc1.c17ncnc2c9c[nH]c12.C69=O.O68.C8C | [
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CC3.N53.C54=O.c14ccc7cc1.c17nc6cc8n1.N6(C)C.C8(F)(F)F | [
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CC3.N53.C54=O.c14ccc7cc1.c17cc6nc8n1.C8(F)(F)F.N6(C)C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncc2c9cccc2n1.C69=O.O6C | [
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CC7.N87.C85=O.c15ccc6cc1.c16ncnc2cc3c(cc12)OCCO3 | [
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CC7.N47.C49=O.c19ccc8cc1.c18ccc2c(cc5n2C)n1.C65=O.O6C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncc2ccc9cc2n1.C69=O.O6C | [
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CC4.N34.C39=O.c19ccc6cc1.c16ncccc18.C8CC5=O.O57.C7C | [
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CC4.N64.C67=O.c17ccc8cc1.c18nc5c2[nH]cnc2n1.C5(F)(F)F | [
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CC7.N57.C59=O.c19ccc6cc1.c16cc8ccn1.C48.[NH+]4%10C.C%10C3.O3C | [
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CC4.O64.C67=O.c17ccc8cc15.C5(F)(F)F.c18cnn9c1.C19C[NH2+]C1 | [
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c1cc8c(F)cc19.c19cnn6c1.C16C[NH2+]C1.C78.O75.[C@H]15CCCC[C@@H]1[NH3+] | [
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CC4(C)C.O64.C65=O.c15ccc8c7c1.O7C.c18cnn9c1.C19C[NH2+]C1 | [
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CC4.O64.C67=O.c17cc5ccc18.c18cnn9c1.C19C[NH2+]C1.C5(F)(F)F | [
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CO7.c17ccc9c8c1.C58.[NH+]15CCCCC1.c19cnn6c1.C16C[NH2+]C1 | [
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CC7.N47.C4%10=O.c1%10ccc8cc1.c18cc9nc5n1.C65=O.O6C.C19CC1 | [
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CC4.N54.C58=O.c18ccc7cc1.c17cncc6n1.O36.C3C(F)(F)F | [
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CC7.N47.C49=O.c19ccc8cc1.c18ncnc2cc5sc12.C65=O.O6C | [
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CC5.N45.C4%11=O.c1%11ccc7cc1.c17nc8ncc1%10.C18CC1.C6%10=O.O69.C9C | [
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CC6.N56.C58=O.c18ccc7cc1.c17ccc4nn1.N34.C3(=O)C(C)(C)C | [
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CC7.N67.C65=O.c15ccc9cc1.c19nc4nc8n1.O4C.c18ccccc1 | [
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CC7.c17ncc9c6n1.c16ccc%10cc1.C3%10=O.N34.C4C.C59=O.O58.C8C | [
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CC4.N34.C39=O.c19ccc6cc1.c16cncc7n1.S%107.C%10C5=O.O58.C8C | [
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CC4.N34.C39=O.c19ccc6cc1.c16nccc8c1C.C8C5=O.O57.C7C | [
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CC5.N65.C69=O.c19ccc8cc1.c18cc7ccn1.O47.C14CC[NH+](C)CC1 | [
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CC4.N64.C67=O.c17ccc8cc1.c18ccc9cn1.C59.n15ccccc1=O | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncnc2c9cccc12.C69=O.O6C | [
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c1cc(F)ccc17.c17nnc2ccc6cn12.c16cnn8c1.C18C[NH2+]C1 | [
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CO7.c17ccc9cc18.C58.[NH+]15CCCCC1.c19cnn6c1.C16C[NH2+]C1 | [
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CO7.c17ccc8cc19.c19cnn6c1.C16C[NH2+]C1.C58.[NH+]15CCCCC1 | [
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CC5.N75.C78=O.c18ccc9cc1.c19cncc6n1.[C@H]16C[NH+]2CCC1CC2 | [
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CC5.N75.C78=O.c18ccc9cc1.c19cncc6n1.[C@@H]16C[NH+]2CCC1CC2 | [
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CC4.N34.C38=O.c18ccc6cc1.c16cnc9cn1.C59=O.O57.C7(C)(C)C | [
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CC4.N54.C58=O.c18ccc7cc1.c17ccc6nn1.O36.C3C(F)(F)F | [
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CC4.N34.C39=O.c19ccc6cc1.c16cc%10c7c[nH+]1.C57=O.O58.C8C.N%10(C)C | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncc9c2c1ccn2C.C69=O.O6C | [
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CC4.O64.C67=O.c17ccc8c5c1.C5(F)(F)F.c18cnn9c1.C19C[NH2+]C1 | [
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c1ccc6cc1.C56.N75.C78=O.c18ccc9cc1.c19cnn%10c1.C1%10C[NH2+]C1 | [
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CC5.O75.C78=O.c18cc2c(C)c9ccc2o1.c19cnn6c1.C16C[NH2+]C1 | [
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CC5.N75.C78=O.c18ccc9cc1.c19ncnc2c1nnn26.c16ccccc1 | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncnc2c9csc12.C69=O.O6C | [
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CC7.N47.C45=O.c15ccc8cc1.c18nc2cnccc2cc19.C69=O.O6C | [
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CC%10.N3%10.C39=O.c19ccc6cc1.c16nc4ccc17.O84.C8C.C57=O.O5C | [
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CC4.N34.C38=O.c18ccc6cc1.c16nccc9n1.C59=O.O57.C7(C)(C)C | [
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CC5.O75.C78=O.C18%10CCC1.c1%10ccc9cc1.c19cnn6c1.C16C[NH2+]C1 | [
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c1cc7cc(F)c1.c17nnc2ccc6cn12.c16cnn8c1.C18C[NH2+]C1 | [
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c1ccc(F)c7c1.c17nnc2ccc6cn12.c16cnn8c1.C18C[NH2+]C1 | [
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CC7.N47.C45=O.c15ccc8cc1.c18ncc2cccc9c2n1.C69=O.O6C | [
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25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC%10.N3%10.C39=O.c19ccc6cc1.c16ncc7cc14.C57=O.O58.C8C.O4C | [
328.14230712,
0.2777777777777778,
6,
1,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.N53.C56=O.c16ccc7cc1.c17cc4c8cn1.C8(F)(F)F.C4(N)=O | [
337.10381134799997,
0.1875,
5,
3,
2,
8,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.N87.C85=O.c15ccc6cc1.c16ncnc2sc3c(c12)CC[NH2+]C3 | [
339.12740864809007,
0.2777777777777778,
5,
3,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CC6.N56.C54=O.c14ccc7cc1.c17ncc8c3n1.O3C.C8(F)(F)F | [
325.10381134799997,
0.26666666666666666,
5,
1,
2,
8,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.N34.C39=O.c19ccc6cc1.c16cncc8n1.C8C5=O.O57.C7(C)(C)C | [
341.173941596,
0.3684210526315789,
6,
1,
2,
6,
25,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.N65.C69=O.c19ccc8cc1.c18cccc7n1.O47.C4C%10.[NH+]1%10CCCC1 | [
340.20195349209,
0.4,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.N36.C39=O.c19ccc7cc1.c17cccc8n1.S48.C4C5=O.O5C | [
330.10381343599994,
0.23529411764705882,
5,
1,
2,
6,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.N45.C49=O.c19ccc7cc1.c17ncc2cc%10[nH]c2n1.C6%10=O.O68.C8C | [
338.13789043599996,
0.2222222222222222,
7,
2,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.N34.C39=O.c19ccc6cc1.c16cc8nc(C)n1.C8CC5=O.O57.C7C | [
341.17394159599996,
0.3684210526315789,
6,
1,
2,
6,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.N87.C85=O.c15ccc6cc1.c16ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 | [
350.18630342809,
0.3333333333333333,
5,
4,
4,
5,
26,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC3.N53.C56=O.c16ccc7cc1.c17ccc4cc1.C4C(=O)N(C)OC | [
326.16304256399997,
0.2631578947368421,
5,
1,
2,
5,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC5.N45.C49=O.c19ccc7cc1.c17ccn2cc%10[nH+]c2c1.C6%10=O.O68.C8C | [
338.14991792008993,
0.21052631578947367,
6,
2,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.N64.C67=O.c17ccc8cc1.c18ncc5c2ccsc12.C5(N)=O | [
325.08849772,
0.11764705882352941,
5,
3,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.N34.C39=O.c19ccc6cc1.c16nnc(C)c(C)c18.C58=O.O57.C7C | [
327.15829153199996,
0.3333333333333333,
6,
1,
2,
6,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.N74.C7%10=O.c1%10ccc6cc1.c16cc8ccc19.C59=O.O5C.C38=O.O3C | [
341.126322708,
0.21052631578947367,
6,
1,
2,
6,
25,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC7.N57.C59=O.c19ccc6cc1.c16cncc8c1.C38=O.N34%10.C4C.C%10C | [
325.179026976,
0.3157894736842105,
5,
1,
2,
5,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.N64.C67=O.c17ccc8cc1.c18cnn5c(=O)c1.C59.c19ccccc1 | [
333.147726848,
0.15,
5,
1,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC7.N67.C65=O.c15ccc8cc1.c18cccc9c1.C49=O.N14CCOCC1 | [
338.16304256399997,
0.3,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.N56.C54=O.c14ccc7cc1.c17cc8c3nn1.O3C.C8(F)(F)F | [
325.10381134799997,
0.26666666666666666,
5,
1,
2,
8,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.N45.C49=O.c19ccc7cc1.c17cccc2c%10ncn12.C6%10=O.O68.C8C | [
337.14264146799997,
0.21052631578947367,
6,
1,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC5.N75.C78=O.c18ccc9cc1.c19ccc2c6nnn2c1.[C@@H]16CCC[NH2+]1 | [
336.18188674409004,
0.3157894736842105,
6,
3,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.N75.C78=O.c18ccc9cc1.c19ccc2c6nnn2c1.[C@H]16CCC[NH2+]1 | [
336.18188674409004,
0.3157894736842105,
6,
3,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.N45.C49=O.c19ccc7cc1.c17ccc2[nH+]c%10cn2c1.C6%10=O.O68.C8C | [
338.14991792008993,
0.21052631578947367,
6,
2,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.N56.C54=O.c14ccc7cc1.c17ncccc13.O3C(=S)N(C)C | [
329.1197978480001,
0.23529411764705882,
5,
1,
2,
6,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.N45.C49=O.c19ccc7cc1.c17ccn2c%10c[nH+]c2c1.C6%10=O.O68.C8C | [
338.14991792008993,
0.21052631578947367,
6,
2,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.N64.C69=O.c19ccc8cc1.c18ccc(S7(=O)=O)cc1.N75.C15CC1 | [
344.1194635,
0.2777777777777778,
5,
2,
3,
6,
24,
6,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC4.N64.C65=O.c15ccc8cc1.c18cnc7c(C)c1.N17CCOCC1 | [
325.179026976,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.N65.C6%10=O.c1%10ccc8cc1.c18ccc7cn1.O47.C49.C19CC[NH2+]CC1 | [
340.20195349209,
0.4,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.N47.C49=O.c19ccc8cc1.c18ccc2ncnc5c2c1.C65=O.O6C | [
335.12699140399997,
0.15789473684210525,
6,
1,
3,
6,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.N74.C7%10=O.c1%10ccc6cc1.c16ccc8c9c1.C59=O.O5C.C38=O.O3C | [
341.126322708,
0.21052631578947367,
6,
1,
2,
6,
25,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.N34.C39=O.c19ccc6cc1.c16cnc8nc1.C8C5=O.O57.C7(C)(C)C | [
341.173941596,
0.3684210526315789,
6,
1,
2,
6,
25,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6.N56.C54=O.c14ccc7cc1.c17nc3cc8n1.O3C.C8(F)(F)F | [
325.10381134799997,
0.26666666666666666,
5,
1,
2,
8,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.N67.C69=O.c19ccc8cc1.c18cc2c(cc15OCO2.N45.C4(C)=O | [
326.12665705599994,
0.2222222222222222,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC7.N47.C45=O.c15ccc8cc1.c18cc9c2c(c1)OCO2.C69=O.O6C | [
327.110672644,
0.2222222222222222,
6,
1,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC3.N53.C56=O.c16ccc7cc1.c17cccc(F)c14.C4(=O)N(C)OC | [
330.137970688,
0.2222222222222222,
5,
1,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC3.N53.C54=O.c14ccc7cc1.c17cc8c6nn1.C6(=O)[O-].C8(F)(F)F | [
338.07579945191003,
0.2,
6,
1,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.N87.C85=O.c15ccc6cc1.c16ccc2c(c1)NC(=O)C21CC[NH2+]CC1 | [
350.18630342809,
0.3333333333333333,
5,
4,
4,
5,
26,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC5.N75.C78=O.c18ccc9cc1.c19ccc2nc6nn2c1.C16CC[NH2+]CC1 | [
350.19753680809004,
0.35,
6,
3,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
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