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CC8(C)C.O58.C54=O.c14cccc7c1.c17nc6c2[nH]cnc2n1.O6C | [
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CC9(C)C.O59.C58=O.c18cccc7c1.c17cnc6nc1.O64.[C@H]14CC[NH2+]C1 | [
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CC5(C)C.O45.C47=O.c17cccc6c1.c16ccc3nn1.C83=O.N8(C)C | [
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CC7(C)C.O57.C56=O.c16cccc4c1.c14nncc2c1OCCN2C | [
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CC3.c13cccc4c1.c14ncc(S(N)(=O)=O)cc15.C5(F)(F)F | [
330.06498331600005,
0.21428571428571427,
4,
2,
2,
8,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.c17cccc6c1.c16nccc8n1.C8(C4=O)C9=O.O45.C5C.O93.C3C | [
342.15795718399994,
0.3684210526315789,
6,
0,
2,
6,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8.c18cccc7c1.c17nc6ncc14.N16CCOCC1.C54=O.O59.C9C | [
341.17394159599996,
0.42105263157894735,
6,
0,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O45.C4(=O)C7C8=O.c17ccc6cn1.c16ccc(N)cc1.O83.C3C | [
328.14230711999994,
0.2777777777777778,
6,
2,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.c14cccc7c1.c17ccc2c(c1)C(=O)N[C@@H]6O2.C56=O.O58.C8C | [
325.131408088,
0.2631578947368421,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC4.c14cccc7c1.c17ccc2c(c1)C(=O)N[C@H]6O2.C56=O.O58.C8C | [
325.131408088,
0.2631578947368421,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CN1CC[NH+]6CC1.C6C8.N87.c17ccc5cn1.c15nccc2occc12 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C8.N87.c17ccc5cn1.c15ccc2ccccc2n1 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.O85.c15ncc6cn1.c16nc7ccc13.C7(F)(F)F.C43=O.O4C | [
327.08307590399994,
0.2857142857142857,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC9.O93.c13ncc6cn1.c16ncc8c7n1.C7(F)(F)F.C48=O.O45.C5C | [
342.093974936,
0.35714285714285715,
7,
0,
2,
10,
24,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC8.O86.c16ncc7cn1.c17nc4nc2[nH]ccc12.N54.C5(=O)C(C)(C)C | [
340.1647738799999,
0.35294117647058826,
8,
2,
3,
8,
25,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CN1CC[NH+]6CC1.C6C8.N87.c17ccc5cn1.c15nccc2ccoc12 | [
338.19753680809,
0.3684210526315789,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC5.O58.c18ncc7cn1.c17cc6nc4n1.C4(F)(F)F.N16CCCC1 | [
339.13069479200004,
0.4666666666666667,
6,
0,
3,
9,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC[NH+]6CC1.C6C8.N87.c17ccc5cn1.c15nccc2ccccc12 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC%10.O%106.c16ncc7cn1.c17ncccc19.C59=O.N54.C48.c18ccccc1 | [
334.142975816,
0.15789473684210525,
6,
1,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC9.O96.c16ncc7cn1.c17ncccc18.C58=O.N54.C14CCCCC1 | [
326.174275944,
0.4444444444444444,
6,
1,
3,
6,
24,
5,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC9.O94.c14ncc7cn1.c17nc8nc2ccsc12.C58=O.O56.C6C | [
330.07866130799994,
0.26666666666666666,
7,
0,
3,
8,
23,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CN1CC[NH+]6CC1.C6C8.N87.c17ccc5cn1.c15cc2ccccc2cn1 | [
348.21827225209,
0.3333333333333333,
5,
2,
4,
5,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC9.O93.c13ncc6cn1.c16nc7nc(C)c18.S7C.C48=O.O45.C5C | [
334.10996143599994,
0.4,
7,
0,
2,
8,
23,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC8.O85.c15ncc6cn1.c16ncc7cc13.C7(F)(F)F.C43=O.O4C | [
327.08307590399994,
0.2857142857142857,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.O58.c18ncc6cn1.c16cc7nc(C)n1.N97.C49=O.O43.C3(C)(C)C | [
331.164439532,
0.4375,
8,
1,
2,
8,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.O69.c19ncc8cn1.c18ncnc2c1C[NH+]7CC2.C75.c15ccccc1 | [
348.18188674409,
0.3,
6,
1,
4,
6,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CC9.O93.c13ncc6cn1.c16nc7ncc18.C7(F)(F)F.C48=O.O45.C5C | [
342.093974936,
0.35714285714285715,
7,
0,
2,
10,
24,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6.O69.c19ncc8cn1.c18ncnc2c1CC[NH+]7C2.C75.c15ccccc1 | [
348.18188674409,
0.3,
6,
1,
4,
6,
26,
5,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CN1CC[NH+]5CC1.C5C8.N86.c16ccc7cn1.c17cc4ccn1.C4(F)F | [
348.19942862809,
0.4444444444444444,
5,
2,
3,
7,
25,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC8.O85.c15ncc6cn1.c16cc3cc7n1.C7(F)(F)F.C43=O.O4C | [
327.08307590399994,
0.2857142857142857,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC9.O96.c16ncc8cn1.c18cncc7n1.c17ccc4cc1.C54=O.O5C | [
336.12224037199996,
0.16666666666666666,
7,
0,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.O68.c18ncc5cn1.c15ccc7nn1.N17CCc2ccccc2C1 | [
333.158960228,
0.2631578947368421,
6,
0,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CC8.O85.c15ncc6cn1.c16ccc7c3n1.C43=O.O4C.C7(F)(F)F | [
327.083075904,
0.2857142857142857,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.O57.c17ncc6cn1.c16ncnc2sc3c(c12)[C@@H](CCO)CC3 | [
342.11504681599996,
0.4117647058823529,
6,
1,
4,
7,
24,
5,
0,
1,
0,
1,
0,
3,
3,
0,
0,
0
] |
CC6.c16cccc4c1.c14ccc(S5(=O)=O)cc1.N57.C17CC[NH2+]CC1 | [
345.16312546009004,
0.3684210526315789,
4,
3,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.c16cccc4c1.c14cccc(S5(=O)=O)c1.N57.C17CC[NH2+]CC1 | [
345.16312546009004,
0.3684210526315789,
4,
3,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC6.c16cccc4c1.c14ccccc1S5(=O)=O.N57.C17CC[NH2+]CC1 | [
345.16312546009004,
0.3684210526315789,
4,
3,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC4.O45.c15ncc6cn1.c16cncc3n1.O73.C7C(F)(F)C(F)F | [
332.089638504,
0.38461538461538464,
6,
0,
2,
10,
23,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN1CC[NH+]6CC1.C6C9.N97.c17ccc5cn1.c15cc8ccn1.C18CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CC9.O96.c16ncc7cn1.c17cc(C)nc4n1.N54.C58=O.c18ccccc1 | [
335.13822478400004,
0.16666666666666666,
7,
1,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN1CC[NH+]6CC1.C6C9.N97.c17ccc5cn1.c15ccc8cn1.C18CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
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