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1,
2,
3,
0,
0,
0
] |
CC4.O84.C85=O.c15ncn2cc9cnc12.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
7,
0,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]9C.[C@@H]19CCN7C1.c17ccc5cn1.c15ccc6cc1.O86.C8C4.O4C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]9C.[C@H]19CCN7C1.c17ccc5cn1.c15ccc6cc1.O86.C8C4.O4C | [
342.21760355608995,
0.45,
5,
1,
3,
5,
25,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C5.O56.c16ccc9cc1.c19ccc2c7nnn2c1.[C@@H]17CCC[NH2+]1 | [
339.18155239609,
0.3684210526315789,
6,
2,
4,
6,
25,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C8C5.O56.c16ccc9cc1.c19ccc2c7nnn2c1.[C@H]17CCC[NH2+]1 | [
339.18155239609,
0.3684210526315789,
6,
2,
4,
6,
25,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC3.O3%10.c1%10ncc4cc19.c14ccc5cc1.O65.C6C7.O7C.C89=O.O8C | [
331.141972772,
0.3333333333333333,
6,
0,
2,
6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.C4C6.O67.c17ccc5cc1.c15cc9c2c(c1)CC(=O)N2.C89=O.O8C | [
341.12632270800003,
0.2631578947368421,
6,
1,
3,
6,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CO7.C7C3.O35.c15ccc4cc1.c14cc8ccc1F.N68.S6(C)(=O)=O | [
339.09405727599994,
0.25,
5,
1,
2,
7,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC4.O84.C85=O.c15nnc2ccc9cn12.c19ccc%10cc1.O6%10.C6C7.O7C | [
341.137556088,
0.2777777777777778,
7,
0,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc9nc1.C79.[NH+]17CCOCC1 | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15cc9ccc17.O7C.c19nn[n-]n1 | [
325.1306139839101,
0.23529411764705882,
7,
0,
3,
7,
24,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO6.C6C7.O7%10.c1%10ccc4cc1.c14cccc9c15.C85=O.O8C.C39=O.O3C | [
344.12598835999995,
0.2631578947368421,
6,
0,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO6.C6C7.O7%10.c1%10ccc4cc1.c14c5cccc19.C85=O.O8C.C39=O.O3C | [
344.12598835999995,
0.2631578947368421,
6,
0,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN68.c18ccccc14.c14ccc5cc1.O75.C7C3.O3C.S6(C)(=O)=O | [
335.11912915199997,
0.29411764705882354,
5,
0,
2,
6,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC8(C)C7=O.c18ncc4cn1.c14ccc6cc1.O36.C3C5.O5C.O7C | [
330.15795718399994,
0.3888888888888889,
6,
0,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15cncc9c1.C79.[NH+]17CCOCC1 | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccn7c(=O)c1.C79.c19ccccn1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15cccc9c1.C79.N17CC[C@H]([NH3+])C1 | [
327.20670452409007,
0.4,
4,
3,
3,
4,
24,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15cccc9c1.C79.N17CC[C@@H]([NH3+])C1 | [
327.20670452409007,
0.4,
4,
3,
3,
4,
24,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15cccn7c1=O.C79.c19cccnc1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15cn7c(=O)cn1.C79.c19ccccc1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc(=O)n7c1.C79.c19cccnc1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc7cnc15.C5(=O)N(C)OC.c17ccc4cc1.O64.C6C3.O3C | [
330.157957184,
0.3333333333333333,
6,
0,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O73.C7(=O)C6.c16cnc8nc14.c14cnc5cc1C.O5C.S8C | [
333.11471246800005,
0.375,
6,
0,
2,
7,
23,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCC7.O74.c14ccc5cc1.c15cc6c2c(c1)[C@](C)(CO)CN2.C6(N)=O | [
340.17869262799996,
0.35,
5,
4,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CCC7.O74.c14ccc5cc1.c15cc6c2c(c1)[C@@](C)(CO)CN2.C6(N)=O | [
340.17869262799996,
0.35,
5,
4,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC(C)S(=O)(=O)c1ccc4nc1.c14ccc5cc1.O65.C6C3.O3C | [
335.11912915199997,
0.35294117647058826,
5,
0,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.C7C4.O45.c15ccc8cc1.c18ccn6c(=O)c1.C16CCOCC1 | [
329.162708216,
0.42105263157894735,
5,
0,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc(=O)n7c1.C79.c19ccccn1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O84.C85=O.c15cn2nc9ccc2[nH+]1.c19ccc%10cc1.O6%10.C6C7.O7C | [
342.14483254008996,
0.2777777777777778,
7,
1,
3,
7,
25,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.C7C4.O45.c15ccc8cc1.c18cccc6c1.C16CC(=O)NC(=O)C1 | [
339.147058152,
0.3,
5,
1,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO6.C6C3.O34.c14ccc7cc1.c17ccc(S(C)(=O)=O)cc15.O5C | [
336.10314473999995,
0.29411764705882354,
5,
0,
2,
6,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO4.C4C6.O67.c17ccc5cc1.c15ccc9cc1.C9[C@H](C[NH3+])C8=O.O8C | [
344.18563473208997,
0.35,
5,
3,
2,
5,
25,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO4.C4C6.O67.c17ccc5cc1.c15ccc9cc1.C9[C@@H](C[NH3+])C8=O.O8C | [
344.18563473208997,
0.35,
5,
3,
2,
5,
25,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc(=O)n7n1.C79.c19ccccc1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccnn7c1=O.C79.c19ccccc1 | [
336.1473925,
0.2,
5,
0,
3,
5,
25,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc9cc1.C79.N17CC[C@H]([NH3+])C1 | [
327.20670452409007,
0.4,
4,
3,
3,
4,
24,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO8.C8C4.O46.c16ccc5cc1.c15ccc9cc1.C79.N17CC[C@@H]([NH3+])C1 | [
327.20670452409007,
0.4,
4,
3,
3,
4,
24,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
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