input
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3.57k
| mc_labels
sequence |
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CC7.O74.c14ccc8cn1.c18ccc(=O)n5n1.C56.c16ccc(F)cc1 | [
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CC7.O74.c14ccc8cn1.c18ccnn5c1=O.C56.c16ccccc1F | [
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CC7.O74.c14ccc8cn1.c18ccc(=O)n5n1.C56.c16ccccc1F | [
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CC4.O46.c16ccc5cn1.c15cccc9c1.C89=O.N87.C17CC[NH2+]CC1 | [
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CC7.O74.c14ccc8cn1.c18cn5c(=O)cn1.C56.c16cccc(F)c1 | [
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CC4.O46.c16ccc5cn1.c15ccc9cc1.C89=O.N87.C17CC[NH2+]CC1 | [
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CC6.O63.c13ccc4cn1.c14ccc5cc1S(N)(=O)=O.C5(F)(F)F | [
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CC7.O74.c14ccc8cn1.c18cnn5c(=O)c1.C56.c16ccc(F)cc1 | [
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CC7.O74.c14ccc8cn1.c18cnn5c(=O)c1.C56.c16ccccc1F | [
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CC7.O74.c14ccc8cn1.c18cnc(=O)n5c1.C56.c16ccc(F)cc1 | [
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CC7.O74.c14ccc8cn1.c18ccnn5c1=O.C56.c16cccc(F)c1 | [
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CC4.O45.c15ccc8cn1.c18ccc6cc1.C76=O.N17CCC([NH3+])CC1 | [
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CC4.O45.c15ccc8cn1.c18cccc6c1.C76=O.N17CCC([NH3+])CC1 | [
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CC7.O74.c14ccc8cn1.c18cnn5c(=O)c1.C56.c16cccc(F)c1 | [
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CC4.O74.C76=O.c16c[nH]c2c5ncnc12.c15ccnc(Br)c1 | [
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CO3.c13nc4c5cc1F.c14ccnc(Br)c1.C65=O.O6C | [
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CO4.c14cc6c8cc15.O5C.c18ccc2nc[nH]c2c1.C6C7=O.O7C | [
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CC8.O84.c14ccc5cn1.c15ccc6cc19.C79.[NH+]17CCOCC1.O6C | [
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CC4.O46.c16ccc5cn1.c15ccccc19.C89=O.N87.C17CC[NH2+]CC1 | [
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CC4.O45.c15ccc8cn1.c18ccccc16.C76=O.N17CCC([NH3+])CC1 | [
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CC7.O74.c14ccc8cn1.c18ccc(=O)n5n1.C56.c16cccc(F)c1 | [
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CC7.O74.c14ccc8cn1.c18cnc(=O)n5c1.C56.c16ccccc1F | [
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CC7.O74.c14ccc8cn1.c18cn5c(=O)cn1.C56.c16ccc(F)cc1 | [
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CC4.O45.c15ccc8cn1.c18ccccc16.C76=O.N17CC[NH+](C)CC1 | [
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CC7.O74.c14ccc8cn1.c18cn5c(=O)cn1.C56.c16ccccc1F | [
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CC4.O74.C75=O.c15cnc6nc18.c18ccc2[nH]nc(N)c2c1.S6C | [
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CC5.O59.c19ccc8cn1.c18cccnc14.N4C(=S)[N-]3.C73=O.O76.C6C | [
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CC7.O74.c14ccc8cn1.c18cnc(=O)n5c1.C56.c16cccc(F)c1 | [
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CC3.O37.c17ccc4cn1.c14cc9c5nc1%10.O%10C.O5C.C89=O.O86.C6C | [
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CC4.O84.C89=O.c19cc5c7nc16.O6C.O7C.c15ccc2nc[nH]c2c1 | [
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c1cc5ncc14.C64.[NH+]16CCOCC1.c15ccnc(Br)c1 | [
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CO6.C6C4.n14ccc2c5ncnc21.c15ccnc(Br)c1 | [
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C[NH+]1CCN5CC1.c15cccc4n1.c14ccnc(Br)c1 | [
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CC7.O74.c14ccc5cn1.c15ccc2c(c1)CC[C@@H]6O2.C6(=O)N(C)OC | [
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CC7.O74.c14ccc5cn1.c15ccc2c(c1)CC[C@H]6O2.C6(=O)N(C)OC | [
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CC8.O84.c14ccc5cn1.c15ccc9cc16.O6C.C79.[NH+]17CCOCC1 | [
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CC4.O45.c15ccc8cn1.c18ccc6cc1.C6CC7=O.N17CCOCC1 | [
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c1cc2[nH]nc(N)c2cc16.c16nc7cc2[nH]cnc12.C17CC[NH2+]CC1 | [
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CS5.c15ncc2ncnc4c2n1.c14ccnc(Br)c1 | [
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CC5.O85.C87=O.c17nc6c2ccccc2n1.c16ccc2[nH]nc(N)c2c1 | [
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CO6.C64=O.c14cc2c5ncnc2[nH]1.c15ccnc(Br)c1 | [
331.990887628,
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c1cc5ncc14.C64.n16c(O)ccc1O.c15ccnc(Br)c1 | [
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CC4.c14cc5nc6n1.N16CCOCC1.c15ccnc(Br)c1 | [
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CO6.C64=O.c14nc5c2ccncc2n1.c15ccnc(Br)c1 | [
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CC8.O84.c14ccc5cn1.c15cc9ccc16.O6C.C79.N17CC[NH+](C)CC1 | [
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CC4.O74.C76=O.c16cc2c5ncnc2[nH]1.c15ccnc(Br)c1 | [
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CC5.O85.C87=O.c17nc2ccccc2nc16.c16ccc2[nH]nc(N)c2c1 | [
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CC4.O74.C76=O.c16c[nH]c2ncnc5c12.c15ccnc(Br)c1 | [
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CC3.O35.c15ccc8cn1.c18cc9c6cc14.C4C7=O.O7C.O6C.O9C | [
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CC8.O84.c14ccc5cn1.c15ccc6c9c1.C79.[NH+]17CCOCC1.O6C | [
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1
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Cc1cc6nc5n1.c15ccnc(Br)c1.O64.C14CC[NH2+]CC1 | [
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1
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CO6.C64=O.c14c[nH]c2nc5ncc12.c15ccnc(Br)c1 | [
331.990887628,
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20,
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0,
0,
0,
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3,
3,
0,
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0
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CS6.c16nc4cc5n1.C14C[NH2+]C1.c15ccnc(Br)c1 | [
337.01170596809,
0.3076923076923077,
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2,
3,
6,
19,
3,
0,
0,
1,
1,
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2,
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1,
1
] |
CN(OC)C6=O.[C@H]16CCc2cc5ccc2O1.c15ccc2nc[nH]c2c1 | [
337.142641468,
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4,
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25,
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0,
0,
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1,
2,
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0,
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CN(OC)C6=O.[C@@H]16CCc2cc5ccc2O1.c15ccc2nc[nH]c2c1 | [
337.142641468,
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25,
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0,
1,
1,
2,
1,
3,
0,
0,
0
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c1cnc(Br)cc15.c15cncc4n1.C64=O.N16CCCC1 | [
332.027273136,
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0,
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6,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CCS(=O)(=O)c1ccc3nc1.c13ccnc(Br)c1 | [
325.972460692,
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0,
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6,
18,
3,
0,
0,
0,
0,
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0
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CO6.C6(=O)C3.S35.c15ccc4nn1.c14ccnc(Br)c1 | [
338.96770966,
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19,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
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c1cnc(Br)cc14.c14ncc(F)c5n1.C15CC[NH2+]CC1 | [
337.04586322009,
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2,
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6,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO6.C64=O.c14c[nH]c2ncnc5c12.c15ccnc(Br)c1 | [
331.990887628,
0.07692307692307693,
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1,
3,
7,
20,
2,
0,
0,
0,
0,
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3,
3,
0,
0,
0
] |
CO7.C74=O.c14nc6cc5n1.C16CC1.c15ccnc(Br)c1 | [
333.011288724,
0.2857142857142857,
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0,
3,
6,
20,
3,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
C[NH+]34.C3C6.O6C.C45.c15ccnc7c1.c17ccnc(Br)c1 | [
336.07060074809004,
0.3333333333333333,
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1,
2,
5,
20,
6,
0,
0,
0,
0,
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2,
0,
0,
0
] |
c1cc6nnc15.c15ccnc(Br)c1.C76=O.N74.C14CCCC1 | [
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6,
21,
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0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1cc4nnc15.c15ccnc(Br)c1.O74.C76.C16CC[NH2+]CC1 | [
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6,
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0,
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1,
1,
0,
2,
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1,
1
] |
CO6.C6(=O)C3.S35.c15cncc4n1.c14ccnc(Br)c1 | [
338.96770966,
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0,
0
] |
CO3.C3C4.O64.C65=O.c15ccnc7c1.c17ccnc(Br)c1 | [
336.01095437600003,
0.21428571428571427,
5,
0,
2,
6,
20,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnc(Br)cc18.c18cnc5cn1.C75=O.O74.C46.C16CC1 | [
333.011288724,
0.2857142857142857,
5,
0,
3,
6,
20,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1cnc(Br)cc14.c14cc5ncn1.N15CCSCC1 | [
336.004429516,
0.3076923076923077,
4,
0,
3,
6,
19,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O74.C76=O.c16cc2cnc5nc2[nH]1.c15ccnc(Br)c1 | [
346.006537692,
0.14285714285714285,
6,
1,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1cnc3c4c1.c13ccnc(Br)c1.C4(=O)N(C)OC | [
335.026938788,
0.21428571428571427,
5,
0,
2,
6,
20,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCS(=O)(=O)c1cccnc13.c13ccnc(Br)c1 | [
325.972460692,
0.16666666666666666,
4,
0,
2,
6,
18,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.C634.c14c5ccnc17.c17ccnc(Br)c1.C5O.O3C | [
338.02660443999997,
0.2857142857142857,
5,
1,
2,
6,
20,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnc(Br)cc15.c15nc6c2[nH]cnc2n1.N16CCCC1 | [
344.038506516,
0.2857142857142857,
6,
1,
4,
7,
21,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cnc(Br)cc15.c15cncc4n1.O74.C7C6.[NH+]16CCCC1 | [
349.06584971609,
0.4,
5,
1,
3,
6,
21,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cnc(Br)cc14.c14cc(C(N)=S)nc5n1.C15CC1 | [
333.988779452,
0.23076923076923078,
4,
2,
3,
6,
19,
3,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1cc5ccc14.c14ccnc(Br)c1.N15C(=O)C=CC1=O | [
327.984739628,
0,
4,
0,
3,
5,
20,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CCS(=O)(=O)c1ccnc3c1.c13ccnc(Br)c1 | [
325.972460692,
0.16666666666666666,
4,
0,
2,
6,
18,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO7.C745.c15c6ccnc18.c18ccnc(Br)c1.C6[NH3+].O4C | [
338.04986530409,
0.2857142857142857,
5,
3,
2,
6,
20,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN3C.c13ncc4cc15.c14ccnc(Br)c1.C65=O.O6C | [
335.02693878799994,
0.21428571428571427,
5,
0,
2,
6,
20,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.C64=O.c14cn2c5cccc2[nH+]1.c15ccnc(Br)c1 | [
332.00291511209,
0.07142857142857142,
5,
1,
3,
6,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O74.C76=O.c16cn2c5cncc2[nH+]1.c15ccnc(Br)c1 | [
347.01381414409,
0.14285714285714285,
6,
1,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cc4nnc15.c15ccnc(Br)c1.O74.C7C6.[NH+]16CCCC1 | [
349.06584971609,
0.4,
5,
1,
3,
6,
21,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc5nc4c1.N15CCC([NH3+])CC1.c14ccnc(Br)c1 | [
333.07093509608995,
0.3333333333333333,
4,
3,
3,
5,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cn1c4cc2cnc5nc21.c15ccnc(Br)c1.C64=O.O6C | [
346.006537692,
0.14285714285714285,
6,
0,
3,
7,
21,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CN4C.S4(=O)(=O)c1ccc3cc1.c13ccnc(Br)c1 | [
339.988110756,
0.15384615384615385,
4,
0,
2,
6,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc4cc5c1.C64=O.N16CCOCC1.c15ccnc(Br)c1 | [
346.03168982000005,
0.25,
4,
0,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5ccc14.C64.N16CC[NH2+]CC1.c15ccnc(Br)c1 | [
332.07568612809,
0.3125,
3,
2,
3,
4,
20,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O74.C76=O.c16cn2cc5ncc2[nH+]1.c15ccnc(Br)c1 | [
347.01381414409,
0.14285714285714285,
6,
1,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO6.C64=O.c14cn2ccc5cc2[nH+]1.c15ccnc(Br)c1 | [
332.00291511209,
0.07142857142857142,
5,
1,
3,
6,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O74.C76=O.c16c[nH+]c2ncc5cn12.c15ccnc(Br)c1 | [
347.01381414409,
0.14285714285714285,
6,
1,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO6.C63=O.c13nc5ncc14.S5C.c14ccnc(Br)c1 | [
338.96770966,
0.16666666666666666,
5,
0,
2,
7,
19,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc2c(cc14CS(=O)(=O)N2.c14ccnc(Br)c1 | [
323.956810628,
0.08333333333333333,
4,
1,
3,
6,
18,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cnc(Br)cc15.c15ccn2cnc6c2c1.C16C[NH2+]C1 | [
329.03963496808996,
0.2,
4,
2,
4,
5,
20,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO6.C64=O.c14cc5cn2ccnc12.c15ccnc(Br)c1 | [
330.99563866,
0.07142857142857142,
5,
0,
3,
6,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cc2c6nnn2cc15.c15ccnc(Br)c1.[C@H]16CCC[NH2+]1 | [
344.05053400009007,
0.26666666666666666,
5,
2,
4,
6,
21,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cc2c6nnn2cc15.c15ccnc(Br)c1.[C@@H]16CCC[NH2+]1 | [
344.05053400009007,
0.26666666666666666,
5,
2,
4,
6,
21,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
C[NH+]1CCN5CC1.c15ccc4cn1.c14ccnc(Br)c1 | [
333.07093509608995,
0.3333333333333333,
4,
1,
3,
5,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO6.C6(=O)[C@@H]([NH3+])C4.c14ccc5cc1.c15ccnc(Br)c1 | [
335.03896627209,
0.2,
4,
3,
2,
5,
20,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14cc5c2nccn2c1.c15ccnc(Br)c1 | [
330.99563866,
0.07142857142857142,
5,
0,
3,
6,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O74.C76=O.c16ncn2cc5cnc12.c15ccnc(Br)c1 | [
346.006537692,
0.14285714285714285,
6,
0,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
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