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0,
1,
1
] |
CC6.[C@@H]16C(=O)Nc2cnc8nc2N15.C5(C)C.c18ccc4nc1.O74.C7C | [
341.185174976,
0.4444444444444444,
7,
1,
3,
7,
25,
5,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CC4.O46.c16ccc5cn1.c15cc2[nH]c9cc2c7n1.C89=O.O8C.O7C | [
327.12190602400005,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC6.O63.c13ccc7cn1.c17ccc(S5(=O)=O)cn1.N45.C4(C)(C)C | [
335.13036253200005,
0.375,
6,
1,
2,
7,
23,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC8.O85.c15ccc6cn1.c16nc7c2ccsc2n1.N17CCOCC1 | [
342.11504681599996,
0.35294117647058826,
6,
0,
4,
7,
24,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC6.O64.c14ccc5cn1.c15ccc(S(=O)(=O)c2ccccc2)nn1 | [
341.08341234000005,
0.11764705882352941,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC8.O85.c15ccc9cn1.c19nc6nc7n1.N16CCCC1.N17CCCC1 | [
340.201159388,
0.5555555555555556,
7,
0,
4,
7,
25,
5,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC6.O63.c13ccc7cn1.c17ccc(S5(=O)=O)cn1.N45.C4CC(C)C | [
349.14601259600005,
0.4117647058823529,
6,
1,
2,
7,
24,
8,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC7.O74.c14ccc8cn1.c18nc5nc6n1.O5C.N16CCCCCC1 | [
329.18517497600004,
0.5294117647058824,
7,
0,
3,
7,
24,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O46.c16ccc5cn1.c15ccc9cn1.C89=O.N87.c17nncs1 | [
327.0789956560001,
0.13333333333333333,
7,
1,
3,
8,
23,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O46.c16ccc5cn1.c15nc9ccc17.C9[NH3+].N87.C8(=O)C(C)(C)C | [
329.19720246009,
0.3888888888888889,
6,
4,
2,
6,
24,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.O65.c15ccc8cn1.c18cc4c%10cn1.C9%10=O.O97.C7C.C34=O.O3%11.C%11C | [
344.13722174,
0.3333333333333333,
7,
0,
2,
7,
25,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.O63.c13ccc4cn1.c14ncc5cc1S(C)(=O)=O.C5(F)(F)F | [
346.05989793599997,
0.2857142857142857,
5,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC8.O85.c15ccc6cn1.c16ncnc2cc7ccc12.N17CCOCC1 | [
336.15862588,
0.3157894736842105,
6,
0,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.O86.c16ccc5cn1.c15cc7nc9n1.c19ccnc(C)n1.C47.O4C | [
337.153874848,
0.2777777777777778,
7,
0,
3,
7,
25,
6,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC7.O74.c14ccc8cn1.c18ccc(S5(=O)=O)cn1.N56.C16CCCC1 | [
347.13036253200005,
0.4117647058823529,
6,
1,
3,
7,
24,
6,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC8.O86.c16ccc5cn1.c15ncc7cn1.O47.C49.C19CC[NH+](C)CC1 | [
329.19720246009,
0.5,
6,
1,
3,
6,
24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc2nc[nH]c2cc14.c14ccc5cc1S(N)(=O)=O.C5(F)(F)F | [
341.04458222000005,
0.07142857142857142,
5,
3,
3,
9,
23,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
COCO4.c14ccc6cc15.c15ccc2nc[nH]c2c1.C6C7=O.O7C | [
326.12665705599994,
0.2222222222222222,
6,
1,
3,
6,
24,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6.O63.c13ccc4cn1.c14ccc(S(N)(=O)=O)cc15.C5(F)(F)F | [
346.059897936,
0.21428571428571427,
5,
2,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6.O67.c17ccc4cn1.c14cc9c%10cc15.N35.C3(C)=O.O%10C.C89=O.O8C | [
344.13722174,
0.2777777777777778,
7,
1,
2,
7,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6.O63.c13ccc4cn1.c14cc5ccc1S(N)(=O)=O.C5(F)(F)F | [
346.059897936,
0.21428571428571427,
5,
2,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.O74.c14ccc8cn1.c18cccc6c1.C156CCOCC1.C5(N)=O | [
326.163042564,
0.3684210526315789,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.O63.c13ccc4cn1.c14ccc(S(N)(=O)=O)c5c1.C5(F)(F)F | [
346.059897936,
0.21428571428571427,
5,
2,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O45.c15ccc8cn1.c18ccc6cc1.C76=O.N17CC[NH+](C)CC1 | [
326.18630342809,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O46.c16ccc5cn1.c15c9cc7c2c1OCO2.O7C.C89=O.O8C | [
331.10558726399995,
0.29411764705882354,
7,
0,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC6.O64.c14ccc5cn1.c15ccc(S(=O)(=O)C2CC[NH2+]CC2)cc1 | [
347.14239001609,
0.3888888888888889,
5,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O47.c17ccc5cn1.c15cnc2[nH]c(C)c9c2n1.C89=O.O86.C6C | [
326.13789043599996,
0.29411764705882354,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC7.O74.c14ccc5cn1.c15ccccc1S6(=O)=O.N16CCCC1 | [
332.1194635,
0.35294117647058826,
5,
0,
3,
6,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.O85.c15ccc6cn1.c16ccc2nc7sc2n1.N17CC[NH2+]CC1 | [
342.13830768009,
0.35294117647058826,
6,
2,
4,
7,
24,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC3.O35.c15ccc4cn1.c14cc8ccc16.O6COC.C8C7=O.O7C | [
331.141972772,
0.3333333333333333,
6,
0,
2,
6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CC[NH+]5CC1.C57.c17ccc8c6c1.c16ccc2nc[nH]c2c1.O8C | [
337.20228784009004,
0.35,
5,
2,
4,
5,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC5.O56.c16ccc4cn1.c14ccc8cc1.C8(C7=O)C3=O.O7C.O3C | [
329.126322708,
0.2777777777777778,
6,
0,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6.N16CC[NH+]7CC1.C79.c19ccc5nc1.c15ccc4nc1.O84.C8C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.O45.c15ccc8cn1.c18cccc6c1.C76=O.N17CC[NH+](C)CC1 | [
326.18630342809,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.O74.c14ccc8cn1.c18ccnn5c1=O.C56.c16ccc(F)cc1 | [
325.12265497199996,
0.16666666666666666,
5,
0,
3,
6,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
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