input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18cc5ccn1.S5C | [
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24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2occc2n1 | [
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6,
25,
5,
0,
0,
1,
1,
0,
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3,
0,
1,
1
] |
C[NH+]1CCN7CC1.c17nc2ccccc2nc15.c15ccc6cc1.C6O | [
335.18663777609,
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0,
1,
1,
2,
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3,
0,
1,
1
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c1ccc2nc6cc7c2c1.c16ccc5cc1.C5O.C87=O.N18CCOCC1 | [
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26,
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0,
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1,
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1
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CC7.O57.C5%10=O.c1%10cc6ncc19.C39=O.O34.C4C.c16ccc8cc1.C8O | [
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0,
0,
0
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CC7.O75.c15ccc6cc1.n16nnc2cnc9nc21.c19ccc8cc1.C8O | [
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0,
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CC7.O57.C5%10=O.c1%10ccnc6c19.C39=O.O34.C4C.c16ccc8cc1.C8O | [
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0,
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c1cc3ccc15.C5O.c13ccc(S(N)(=O)=O)c4c1.C4(F)(F)F | [
331.048998904,
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22,
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0,
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0,
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c1cc3ccc15.C5O.c13ccc(S(N)(=O)=O)cc14.C4(F)(F)F | [
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0,
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c1cc3ccc15.C5O.c13cc4ccc1S(N)(=O)=O.C4(F)(F)F | [
331.048998904,
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0,
0,
0
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CN(OC)C6=O.[C@H]16CCc2cc4ccc2O1.c14ccc5cc1.C5O | [
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0,
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CN(OC)C6=O.[C@@H]16CCc2cc4ccc2O1.c14ccc5cc1.C5O | [
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24,
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1,
2,
0,
2,
0,
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0
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CC3=O.N34.c14cc6c9cc17.c17ccc8cc1.C8O.C59=O.O5C.O6C | [
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2,
0,
0,
0
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c1cc5ccc14.C4O.c15ccc2[nH+]c6cn2c1.N76.C7(=O)C(F)(F)F | [
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0,
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0,
1,
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0,
0,
0
] |
CO6.c16cc5cc2c1OCC(C7=O)=C2.O7C.c15ccc4cc1.C4O | [
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1,
1,
2,
0,
2,
0,
0,
0
] |
CC6.O56.C53=O.[N-]3C(=S)N4.c14ncccc17.c17ccc8cc1.C8O | [
330.09178595190997,
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23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CC[NH+]4CC1.C47.c17ccc6c8c1.c18ccc5cc1.C5O.O6C | [
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1,
2,
0,
2,
0,
1,
1
] |
c1ccc7c8c1.c18ccc9cc1.C9O.N67.C64=O.N45.C15CC[NH2+]CC1 | [
326.18630342809,
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5,
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24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.O56.C5(=O)C9.c19ccc7cc14.N34.C3(C)=O.c17ccc8cc1.C8O | [
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0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc7cc8c1.N67.C64=O.N45.C15CC[NH2+]CC1.c18ccc9cc1.C9O | [
326.18630342808996,
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0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc5ccc16.C6CC7=O.N17CCOCC1.c15ccc4cc1.C4O | [
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1,
2,
0,
2,
0,
1,
1
] |
c1cc8ccc19.C9O.c18ccc7cc1.N67.C64=O.N45.C15CC[NH2+]CC1 | [
326.18630342809,
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5,
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5,
24,
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0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2[nH]ccc12 | [
336.21827225209,
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0,
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1,
1,
2,
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0,
1,
1
] |
CS7(=O)=O.N17CCC4CC1.c14ccc5cc1.c15ccc6cc1.C6O | [
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1,
2,
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2,
0,
1,
1
] |
Cc1cc(F)ccc15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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1,
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0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2ncccc2c1 | [
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0,
1,
1
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CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2ncoc2c1 | [
338.19753680809,
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1,
1
] |
Cc1ccc(F)cc15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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1,
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2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15ccccc1[S-] | [
328.17216776799995,
0.3888888888888889,
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0,
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1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc6c8c1.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1.O6C | [
341.23358796809,
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1,
1,
1,
2,
0,
1,
1
] |
Cc1c(F)cc5cc1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
347.20417966009,
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0,
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1,
1,
1,
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2,
0,
1,
1
] |
Cc1c5cccc1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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24,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccnc5c1.C5(F)F | [
348.19942862809,
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1,
0,
2,
2,
0,
1,
1
] |
Cc1cc6cc8c1.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
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1,
1,
1,
1,
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0,
1,
1
] |
Cc1cc8ccc16.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
341.23358796809003,
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1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc3ccc15.C5O.c13ccc4cc1S(N)(=O)=O.C4(F)(F)F | [
331.048998904,
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22,
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0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15ccc(F)cc1F | [
333.18852959609,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2ccncc12 | [
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1,
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0,
1,
1
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CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2oncc12 | [
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1,
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3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cnc2occc2c1 | [
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1,
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3,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15ccc([S-])cc1 | [
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23,
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1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2ocnc2c1 | [
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1,
1,
2,
3,
0,
1,
1
] |
Cc1c6cccc18.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
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0,
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1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cccc5c1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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1,
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0,
1,
1
] |
Cc1cccc(F)c15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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24,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccc5cn1.S5C | [
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24,
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0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2cnccc12 | [
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2,
3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2c(c1)CCC2 | [
337.23867334809,
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1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC6.O64.c14cccc8c1.c18ccc9nc1.N79.C7C5.N15CC[NH+](C)CC1 | [
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0,
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1,
1,
1,
1,
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0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccc5nc1.C5(F)F | [
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0,
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1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2cc[nH]c2c1 | [
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1,
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1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18cccc(F)c16.O6C | [
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2,
0,
1,
1
] |
Cc1cc(F)c(F)cc15.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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1,
1,
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0,
1,
1
] |
Cc1c5ccc(F)c1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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25,
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1,
1,
1,
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2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccc(F)c6c1.O6C | [
345.20851609208995,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C65=O.c15cnc2ccc7nc2c18.c18ccc9cc1.C9O.O7C | [
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25,
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0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1ccc2cc6ccc21.c16ccc5nc1.N85.C8C7.N17CC[NH+](C)CC1 | [
350.23392231609,
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2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2ncccc12 | [
348.21827225209,
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5,
26,
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1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1c(F)ccc5c1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
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25,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cncc2ccccc12 | [
348.21827225209,
0.3333333333333333,
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5,
26,
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0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ccc5c(F)c1.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
329.21360147209,
0.42105263157894735,
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5,
24,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5ccc1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
329.21360147209,
0.42105263157894735,
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3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccc6cc1F.O6C | [
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6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2cc[nH]c12 | [
336.21827225209,
0.35,
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3,
4,
5,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18cccc9c1.C69.O6C | [
341.23358796809,
0.45,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2ocnc12 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2cnoc2c1 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18cncc5c1.C5(F)F | [
348.19942862809,
0.4444444444444444,
5,
2,
3,
7,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2ncoc12 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.c15c8cncc1F.c18ccc7nc1.N67.C6C4.N14CC[NH+](C)CC1 | [
344.22450050409003,
0.47368421052631576,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1ccc8cc16.O6C.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1 | [
341.23358796809003,
0.45,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18cccnc15.C5(F)F | [
348.19942862809,
0.4444444444444444,
5,
2,
3,
7,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2oncc2c1 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15cccc([S-])c1 | [
328.17216776799995,
0.3888888888888889,
4,
2,
3,
5,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccc5nc1.S5C | [
344.19034325209003,
0.4444444444444444,
5,
2,
3,
6,
24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cnc2ccoc2c1 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1cc5cc(F)c1.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
329.21360147209,
0.42105263157894735,
4,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc6ccc18.c18ccc5nc1.N45.C4C7.N17CC[NH+](C)CC1.O6C | [
341.23358796809,
0.45,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2cnccc2c1 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15cccc(F)c1F | [
333.18852959609,
0.3888888888888889,
4,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2ccncc2c1 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccc2cccnc2c1 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16ccnc2ccccc12 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc5c(F)cc1F.c15ccc4nc1.N74.C7C6.N16CC[NH+](C)CC1 | [
347.20417966009006,
0.42105263157894735,
4,
2,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18c6cccc1F.O6C | [
345.20851609208995,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]8CC1.C8C7.N75.c15ccc6cn1.c16cccc2c1CCC2 | [
337.23867334809,
0.47619047619047616,
4,
2,
4,
4,
25,
5,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC6.O64.c14ccccc18.c18ccc9nc1.N79.C7C5.N15CC[NH+](C)CC1 | [
341.23358796809003,
0.45,
5,
2,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18cncc5c1.S5C | [
344.19034325209003,
0.4444444444444444,
5,
2,
3,
6,
24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C4.N47.c17ccc8cn1.c18ccc5cc1.C5F | [
329.21360147209,
0.42105263157894735,
4,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C5.N58.c18ccc9cn1.c19cccc6n1.C16CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15c(F)cccc1F | [
333.18852959609,
0.3888888888888889,
4,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18ccc(F)cc16.O6C | [
345.20851609208995,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]7CC1.C7C6.N64.c14ccc5cn1.c15cc(F)cc(F)c1 | [
333.18852959609,
0.3888888888888889,
4,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18cc6cc(F)c1.O6C | [
345.20851609208995,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18cc6ccc1F.O6C | [
345.20851609208995,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(C)(C)C=3.C=3c1cc5ncn1.O54.c14ccc(S(N)(=O)=O)cc1 | [
333.114712468,
0.25,
6,
2,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(C)(C)C=4.C=4c1nc5nc3n1.O65.C6C(F)(F)F.N13CCOCC1 | [
346.161660572,
0.6666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CN1CC[NH+]4CC1.C4C7.N75.c15ccc8cn1.c18cccc6c1F.O6C | [
345.20851609208995,
0.42105263157894735,
5,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC=C(c2ncc7c5n2)C1.C5(F)(F)F.C67=O.O64.C48.C18CC1 | [
342.14238792809,
0.5625,
5,
1,
3,
8,
24,
4,
0,
1,
1,
2,
0,
1,
1,
1,
0,
1
] |
CC6.O76.C75=O.c15c2c(C3=CCC[NH+](C)C3)ncnc2n2ccccc12 | [
337.16590233209,
0.3157894736842105,
6,
1,
4,
6,
25,
3,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
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