input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18nccc2ncccc12 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2c(cc16C1(CC2)OCCO1.c16cnn7c1.C17CC[NH2+]CC1 | [
326.18630342808996,
0.5263157894736842,
5,
2,
5,
5,
24,
2,
0,
1,
2,
3,
1,
1,
2,
0,
2,
2
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ncc(F)c8n1.S8C | [
349.14928696409,
0.35294117647058826,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cncc6c15.C85.[NH+]18CCCCC1.c16cnn7c1.C17CC[NH2+]CC1 | [
327.24119876818,
0.5789473684210527,
5,
3,
4,
5,
24,
4,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC8C.c18nccc4n1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1c7c6cn2ncnc12.c16cnn5c1.C15CC[NH2+]CC1.C7(F)(F)F | [
337.13830559209,
0.4,
6,
2,
4,
9,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cc7n2ncnc2c16.c16cnn5c1.C15CC[NH2+]CC1.C7(F)(F)F | [
337.13830559209,
0.4,
6,
2,
4,
9,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CCC8.c18cncnc14.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18nccc2cccnc12 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3C.O35.c15cc8ncn1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1ccc2c8nccc21.c18ccc6cc1.C76=O.N74.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.C4CC5.N75.C76=O.c16ccc8cc1.c18nccc2cnccc12 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18nccc2ccncc12 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2ncccc2n1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2cnccc2n1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14cc8ncn1.S8C | [
331.15870877609,
0.35294117647058826,
5,
2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8C.c18cnc4nc1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc2c8ncnc2[nH]1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc8nc4n1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C.S8C | [
345.17435884009,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8C.c18cc4ncn1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc8c2ncccc2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
350.19753680809004,
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6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ncc8cn1.S8C | [
331.15870877609,
0.35294117647058826,
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2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15cc(C)nc8n1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc3nc4c1.O3C.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C | [
328.20195349209,
0.3684210526315789,
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2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3C.O35.c15ccnc8n1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ncnc2ccccc12 | [
335.1866377760901,
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2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14nccc8n1.S8C | [
331.15870877609,
0.35294117647058826,
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2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2cccnc2n1 | [
335.1866377760901,
0.25,
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2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc3cnc14.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C.O3C | [
328.20195349208996,
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2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15ccc8nc1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15ccnc8c1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC8.c18cnc4nc1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2ccncc2n1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1ccc3c4n1.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc8c2cc[nH]c2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
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3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cnc2ccccc2n1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)c7cc16.c16ncnc2c1ncn25.[C@@H]15CCCCO1.C7O | [
328.13355400399996,
0.35294117647058826,
6,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc(F)c7cc16.c16ncnc2c1ncn25.[C@H]15CCCCO1.C7O | [
328.13355400399996,
0.35294117647058826,
6,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc5cc1.C85.n18nnc2c6ncnc21.c16ccc(F)c7c1.C7O | [
335.11823828800004,
0.1111111111111111,
6,
1,
4,
7,
25,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1cc(F)c5cc16.c16nc7c2sccc2n1.N17CCOCC1.C5O | [
345.09472597199994,
0.29411764705882354,
5,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC3.O73.C75=O.c15c4nc8nc1C.c14ccc(F)c6c1.C6O.S8C | [
336.0943916240001,
0.3125,
5,
1,
2,
7,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC8.c18cc4ncn1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
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2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc(F)c7cc15.c15cc6ccn1.c16cc2c([nH]1)CCNC2=O.C7O | [
337.12265497199996,
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3,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
c1cc(F)c5cc16.c16nc7c2ccsc2n1.N17CCOCC1.C5O | [
345.09472597199994,
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1,
4,
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24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC8.c18ccc4nn1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14nc8cc2[nH]c5cc12.c18ccc(F)c6c1.C6O.C75=O.O7C | [
330.10158518,
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3,
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24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C79=O.c19ccc8cc1.c18ccc4cn1.C34.O3C | [
328.20195349208996,
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2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7=O.O74.c14cc2c8ncnc2cc15.O5C.c18ccc(F)c6c1.C6O | [
342.10158518000003,
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3,
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25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC8.c18nc4cc(C)n1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
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2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc8nc2nc[nH]c12.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
338.19753680809004,
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3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ccc8nn1.S8C | [
331.15870877609,
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2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3C.O35.c15cncc8n1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14cc3c(F)cn1.O3C | [
332.17688161609,
0.3333333333333333,
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2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc2nc7c6nc2c1.N17CCOCC1.c16ccc(F)c5c1.C5O | [
339.13830503599996,
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1,
4,
6,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.[C@@H]14C(=O)Nc2cnc5nc2N17.C7(C)C.c15ccc(F)c6c1.C6O | [
344.164854132,
0.3888888888888889,
6,
2,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6.S64.c14cncc8n1.c18ccc9cc1.C79=O.N73.C3CC5.[NH+]5(C)C | [
345.17435884009,
0.3888888888888889,
5,
2,
2,
6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(n1)CCOC2 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1nc8c2c(n1)CCC2.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
339.21793790409,
0.45,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc2c8ncnc2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
350.19753680809004,
0.3,
6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14nccc8n1.C8(F)F | [
335.16779415209004,
0.35294117647058826,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(C)(C)C7=O.N74.c14ccc5nc18.c18ccc(F)c6c1.C6O.C5[NH3+] | [
332.17688161609004,
0.3333333333333333,
5,
5,
2,
6,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc6ncc14.c14ccc8cc1.C78=O.N73.C3CC5.[NH+]5(C)C.N6(C)C | [
341.23358796809003,
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5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14cnc8nc1.S8C | [
331.15870877609,
0.35294117647058826,
5,
2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1cnc2ccc8cc21.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
337.20228784009004,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4CC6.N86.C87=O.c17ccc5cc1.c15ccc9cc1.n19ccnn1 | [
350.1975368080901,
0.25,
6,
2,
3,
6,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2nccnc12 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO7.c17nc4nc5n1.N14CCCCCC1.c15ccc(F)c6c1.C6O | [
332.164854132,
0.47058823529411764,
6,
1,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2c1NC(=O)C2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2c1CC(=O)N2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2cnncc2c1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)C[NH2+]CC2 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ncc2c(n1)CCCC2 | [
339.21793790409004,
0.45,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)NC(=O)C2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC(C)(C)C6=O.N63.c13ccc4nc17.c17ccc(F)c5c1.C5O.C4O | [
332.153620752,
0.3333333333333333,
5,
3,
2,
6,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9.c19cc4nc8n1.c18ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C.C4C | [
341.23358796809003,
0.45,
5,
2,
2,
5,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14ccnc(F)c13.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ncc8cn1.C8(F)F | [
335.16779415209004,
0.35294117647058826,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14cc3cnc1F.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc(C)c7nc1C.c17ccc5cc1.C65=O.N63.C3CC4.[NH+]4(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc4ncc13.O3C.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C74=O.c14ccc8cc1.c18ccc9cc1.N39.C3(N)=O | [
341.19720246009007,
0.2631578947368421,
6,
5,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO7.C7C4.O45.c15ccc2ncnc8c2c1.c18ccc(F)c6c1.C6O | [
328.122320624,
0.2222222222222222,
5,
1,
3,
6,
24,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14cncc8n1.S8C | [
331.15870877609,
0.35294117647058826,
5,
2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1ccc2ccnc8c21.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
337.20228784009004,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc4cnc13.O3C.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14nccnc18.C8(F)F | [
335.16779415209004,
0.35294117647058826,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N36.C39=O.c19ccc8cc1.c18ccccc14.C74=O.O7C | [
341.18596908009,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ccc(=O)n8c1.C8(F)F | [
350.16745980409,
0.3333333333333333,
5,
2,
2,
7,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c8cnc2nccnc12.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
350.19753680809004,
0.3,
6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)CC[NH2+]C2 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1nc(C)nc7c1F.c17ccc5cc1.C65=O.N63.C3CC4.[NH+]4(C)C | [
331.19286602809,
0.3888888888888889,
5,
2,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15cccnc18.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc(F)c5cc16.c16ncnc2cc7ccc12.N17CCOCC1.C5O | [
339.13830503599996,
0.2631578947368421,
5,
1,
4,
6,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2ccc(N)nc2n1 | [
350.1975368080901,
0.25,
6,
4,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cnc2c8nccc2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
350.19753680809004,
0.3,
6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CCC8.c18nccnc14.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8.c18cc(C)nc4n1.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc3ncc14.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(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.C4CC6.N86.C87=O.c17ccc5cc1.c15cc9ccn1.n19ccnc1 | [
350.19753680809004,
0.25,
6,
2,
3,
6,
26,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cnc2c(n1)CCCC2 | [
339.21793790409004,
0.45,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
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