input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
c1cc5ccc16.c16cnn7c1.C17CC[NH2+]CC1.O85.C18CC[NH2+]CC1 | [
328.22521435618,
0.5263157894736842,
5,
4,
4,
5,
24,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc5ccc16.c16cnn7c1.C17CC[NH2+]CC1.N15CSCC1=O | [
329.14305871208995,
0.4117647058823529,
5,
2,
4,
6,
23,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc2nnc7n2cc16.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
] |
CC4.O74.C7(=O)CC5.c15cccc8c1.c18cnn6c1.C16CC[NH2+]CC1 | [
328.20195349209,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN8.C85=O.c15ccc2cc6ccc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
5,
3,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.O74.C75=O.c15c(F)cc8cc1F.c18cnn6c1.C16CC[NH2+]CC1 | [
336.15180974009,
0.4117647058823529,
5,
2,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc5cc1.C85.n18cc6ccc1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
5,
2,
4,
5,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc(F)c7cc16.c16nc5cc2[nH]cnc12.C15CC[NH2+]CC1.C7O | [
327.16156590008995,
0.3333333333333333,
5,
4,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O75.C73=O.[N-]3C(=S)N8.c18ncccc14.c14cnc6cc1C.O6C | [
345.10268498391,
0.25,
7,
1,
2,
8,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cncc6c1.c16nnc2ccc7cn12.c17cnn8c1.C18CC[NH2+]CC1 | [
346.17747006009,
0.2631578947368421,
7,
2,
5,
7,
26,
3,
0,
0,
1,
1,
0,
4,
4,
0,
1,
1
] |
CC(C)S(=O)(=O)c1cccc4c1.c14cnn5c1.C15CC[NH2+]CC1 | [
334.15837442809004,
0.47058823529411764,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4(C)C.O74.C7(=O)C5.c15ccc8cn1.c18cnn6c1.C16CC[NH2+]CC1 | [
343.21285252409,
0.5263157894736842,
6,
2,
3,
6,
25,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc9ccc16.C86.O85.C15CC[NH2+]CC1.c19cnn7c1.C17CC[NH2+]CC1 | [
342.24086442018,
0.55,
5,
4,
4,
5,
25,
5,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO8.C85=O.c15ccc2cc6ccc2n1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2cc9cnc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC1(C)NC(=O)Nc2cc5ccc21.c15cnn6c1.C16CC[NH2+]CC1 | [
326.19753680809,
0.4444444444444444,
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4,
4,
6,
24,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1ccnc6c1.C86.O85.c15ccc9cn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
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2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16cc9cc2c1OCC2.c19cnn7c1.C17CC[NH2+]CC1 | [
342.18121804809005,
0.47368421052631576,
6,
2,
4,
6,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1c6cc(F)c7c1F.N17CCOCC1.c16cnn5c1.C15CC[NH2+]CC1 | [
349.18344421609004,
0.5,
5,
2,
4,
7,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO8.C85=O.c15cc6cc2cccnc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16noc2cccc9c12.c19cnn7c1.C17CC[NH2+]CC1 | [
341.16081695209004,
0.3888888888888889,
7,
2,
4,
7,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc4ncc15.c15cnn6c1.C16CC[NH2+]CC1.O74.C7C(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc(F)c5c1.n15cc6ccc1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccnc6c1.C86.O85.c15cc9ccn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
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2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cncc6c1.C86.O85.c15cc9ccn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
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2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1ccc6c5c1.C85.[NH+]18CCOCC1.c16cnn7c1.C17CC[NH2+]CC1 | [
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25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO8.C85=O.c15cc2cc6c(F)cc2[nH]1.c16cnn7c1.C17CC[NH2+]CC1 | [
343.15648052009,
0.3333333333333333,
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3,
4,
7,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc(F)c5c1.n15ccc6cc1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15nc2c6cccc2s1.c16cnn7c1.C17CC[NH2+]CC1 | [
343.12232326809004,
0.35294117647058826,
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24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc(F)c5c1.n15cccc6c1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc4c8cc15.C75=O.O7C.c18cnn6c1.C16CC[NH2+]CC1.O4C | [
330.18121804809,
0.4444444444444444,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccnc6c1.c16nnc2ccc7cn12.c17cnn8c1.C18CC[NH2+]CC1 | [
346.17747006009,
0.2631578947368421,
7,
2,
5,
7,
26,
3,
0,
0,
1,
1,
0,
4,
4,
0,
1,
1
] |
CC4.O84.C87=O.c17ccc6cc15.c15cnn9c1.C19CC[NH2+]CC1.O6C | [
330.18121804809,
0.4444444444444444,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.C7(=O)CCC4.c14ccc5cc1.c15cnn6c1.C16CC[NH2+]CC1 | [
328.20195349209,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cnc4c5c1.O74.C7C(F)(F)F.c15cnn6c1.C16CC[NH2+]CC1 | [
327.14272227609,
0.4666666666666667,
5,
2,
3,
8,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15nc(F)ccc18.c18cnn6c1.C16CC[NH2+]CC1 | [
347.18778064809,
0.5,
6,
2,
3,
7,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O74.C7(=O)C5.c15ccc8cc1F.c18cnn6c1.C16CC[NH2+]CC1 | [
332.17688161609004,
0.4444444444444444,
5,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc6ncc15.C85.[NH+]18CCCCC1.c16cnn7c1.C17CC[NH2+]CC1 | [
327.24119876818,
0.5789473684210527,
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3,
4,
5,
24,
4,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
c1cnccc16.C86.O85.c15cc9ccn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1nc5ccc18.C75=O.O74.C4(C)C.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
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6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O74.C75=O.c15cc(F)c(F)cc18.c18cnn6c1.C16CC[NH2+]CC1 | [
336.15180974009,
0.4117647058823529,
5,
2,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15cccc2c6ccnc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc6c(=O)n5c1.c15ccc(F)cc1.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16nc2ccc9cc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC(C)S(=O)(=O)c1ccc4cc1.c14cnn5c1.C15CC[NH2+]CC1 | [
334.15837442809004,
0.47058823529411764,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC1(C)NC(=O)Nc2c5cccc21.c15cnn6c1.C16CC[NH2+]CC1 | [
326.19753680809,
0.4444444444444444,
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4,
4,
6,
24,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1cc(F)ccc15.n15ccc6cc1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5cc(F)c1.n15cc6ccc1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
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2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC(C)C7=O.N74.C4C5.c15ccc8cc1.c18cnn6c1.C16CC[NH2+]CC1 | [
341.23358796809003,
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3,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ccnc8n1.S8C | [
331.15870877609,
0.35294117647058826,
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2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O84.C87=O.c17c6cccc15.O6C.c15cnn9c1.C19CC[NH2+]CC1 | [
330.18121804809005,
0.4444444444444444,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15nc2cccc6c2s1.c16cnn7c1.C17CC[NH2+]CC1 | [
343.12232326809004,
0.35294117647058826,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc6c2c(c1)C1(CC2)OCCO1.c16cnn7c1.C17CC[NH2+]CC1 | [
326.18630342809,
0.5263157894736842,
5,
2,
5,
5,
24,
2,
0,
1,
2,
3,
1,
1,
2,
0,
2,
2
] |
c1ccc5cc1.C85.n18cccc6c1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
335.18663777609004,
0.3,
5,
2,
4,
5,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5ncc19.c19cnn7c1.C17CC[NH2+]CC1.O85.C86.c16ccncc1 | [
336.18188674409,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cc2nnc6n2cc17.c17cnn8c1.C18CC[NH2+]CC1.c16ccncc1 | [
346.17747006009,
0.2631578947368421,
7,
2,
5,
7,
26,
3,
0,
0,
1,
1,
0,
4,
4,
0,
1,
1
] |
c1cc5cc(F)c1.n15cccc6c1=O.c16cnn7c1.C17CC[NH2+]CC1 | [
339.16156590009,
0.2631578947368421,
5,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cncc6c1.C86.O85.c15ccc9cn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1c[nH]c2ncnc8c12.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
] |
CC4.O74.C75=O.c15c8cc(F)cc1F.c18cnn6c1.C16CC[NH2+]CC1 | [
336.15180974009,
0.4117647058823529,
5,
2,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17nc4c6cc18.O4C.S6C.c18cnn5c1.C15CC[NH2+]CC1 | [
335.15362339609004,
0.5,
6,
2,
3,
7,
23,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1ccc5cc16.c16cnn7c1.C17CC[NH2+]CC1.C85.[NH+]18CCOCC1 | [
342.24086442017995,
0.55,
5,
3,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC8C.c18ccnc4n1.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
] |
CC8.c18nc4ncc1F.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
331.19286602809,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc5c8cc14.O4C.c18cnn6c1.C16CC[NH2+]CC1.N75.C7(C)=O | [
329.19720246009,
0.4444444444444444,
6,
3,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cc2ccccc2nn1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC8.c18ccnc4n1.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
] |
Cc1cnc4c3c1.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+]5C.C5C7.O74.c14ccc8cc1F.c18cnn6c1.C16CC[NH2+]CC1 | [
334.21579254418003,
0.5,
5,
3,
3,
6,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc2c(cc16CCC21OCCO1.c16cnn7c1.C17CC[NH2+]CC1 | [
326.18630342808996,
0.5263157894736842,
5,
2,
5,
5,
24,
2,
0,
1,
2,
3,
1,
1,
2,
0,
2,
2
] |
CC4.O84.C87=O.c17ccc5cc16.O6C.c15cnn9c1.C19CC[NH2+]CC1 | [
330.18121804809005,
0.4444444444444444,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O84.C87=O.c17ccc6c5c1.c15cnn9c1.C19CC[NH2+]CC1.N6(C)C | [
343.21285252409007,
0.47368421052631576,
6,
2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O85.C86=O.c16noc2ccc9cc12.c19cnn7c1.C17CC[NH2+]CC1 | [
341.16081695209004,
0.3888888888888889,
7,
2,
4,
7,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ncc2ccccc2n1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cn2ncnc2c6c17.C7(F)(F)F.c16cnn5c1.C15CC[NH2+]CC1 | [
337.13830559209003,
0.4,
6,
2,
4,
9,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC3C.O35.c15cnc8cn1.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
] |
Cc1cc2ncnc8c2[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
] |
C[NH+]4C.C4CC6.N86.C87=O.c17ccc5cc1.c15ccc9nn1.n19cccc1 | [
350.19753680809004,
0.25,
6,
2,
3,
6,
26,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nc8cc4n1.S8C.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
345.17435884009,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc2cnc8nc2[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
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18nncc2ccccc12 | [
335.1866377760901,
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.c18ncnc2c1CCCC2 | [
339.21793790409004,
0.45,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
CC8C.c18ccc4nn1.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
] |
Cc1nc8c2occc2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
339.18155239609,
0.3157894736842105,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc4nc8n1.S8C.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
345.17435884009,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C79=O.c19ccc8cc1.c18cc4ccn1.C34.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc2nc8ccc2[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
] |
CO7.c17cc4c5cn1.c15cnn6c1.C16CC[NH2+]CC1.C4(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC8.c18cc4nc(C)n1.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
] |
Cc1cnc8nc14.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
] |
Cc1c[nH]c2nc8ncc12.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
] |
CC4.O84.C8(=O)C7.c17ccc6c5c1.c15cnn9c1.C19CC[NH2+]CC1.O6C | [
344.19686811209,
0.47368421052631576,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O84.C87=O.c17ccc6c5c1.c15cnn9c1.C19CC[NH2+]CC1.O6C | [
330.18121804809,
0.4444444444444444,
6,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3C.O35.c15ccc8nn1.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
] |
CC3.O35.c15cccc8n1.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
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14nc8ncc1F.S8C | [
349.14928696409,
0.35294117647058826,
5,
2,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8.c18ncnc4c1F.c14ccc6cc1.C76=O.N73.C3CC5.[NH+]5(C)C | [
331.19286602809,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC6.N86.C87=O.c17ccc9cc1.c19cc5ccn1.c15ncc[nH]1 | [
350.19753680809004,
0.25,
6,
3,
3,
6,
26,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2ncnn2c7c16.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
] |
CC8C.c18cncnc14.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
] |
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