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CO5.C53=O.c13ccc6nc17.c17cncc4c1.C4(=O)[O-].C6(F)(F)F | [
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c1c4cncc16.C4(=O)[O-].c16cc5nc7n1.C7(F)(F)F.N15CCCC1 | [
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0
] |
c1cc(F)c6cc13.c13cc5ccc14.O4C(F)(F)F.C5(N)=O.C6O | [
329.06750609200003,
0.13333333333333333,
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0,
0,
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2,
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2,
0,
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0
] |
CO5.c15cc7ccc14.c14ccc6nn1.N16CC[NH2+]CC1.C7(F)(F)F | [
339.14272227608996,
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24,
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0,
0,
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1,
1,
1,
2,
0,
1,
1
] |
CN1CCOc2c1cnnc26.c16ccc4cc15.O5C.C4(F)(F)F | [
325.10381134799997,
0.3333333333333333,
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0,
3,
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23,
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1,
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1,
1,
2,
0,
0,
0
] |
Cc1cc5nc(S(C)(=O)=O)n1.c15ccc3cc14.O4C.C3(F)(F)F | [
346.059897936,
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2,
0,
0,
0
] |
CN1CC(=O)Nc2cnc6nc21.c16ccc4cc15.O5C.C4(F)(F)F | [
338.099060316,
0.26666666666666666,
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9,
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0,
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2,
0,
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0
] |
CC4.N54.C57=O.c17ccc6nn1.c16ccc8cc13.O3C.C8(F)(F)F | [
325.10381134799997,
0.26666666666666666,
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23,
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0,
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0
] |
CN(OC)C5=O.[C@H]15CCc2cc6ccc2O1.c16ccc(F)c4c1.C4O | [
345.13763634,
0.3157894736842105,
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] |
CN(OC)C5=O.[C@@H]15CCc2cc6ccc2O1.c16ccc(F)c4c1.C4O | [
345.13763634,
0.3157894736842105,
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2,
0,
2,
0,
0,
0
] |
CO3.c13cc8c6cc14.O4C.c16ccc(F)c7c1.C7O.C8C5=O.O5C | [
334.12165192799995,
0.2777777777777778,
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6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc2c(c6n1)C(=O)NC2=O.c16ccc4cc15.O5C.C4(F)(F)F | [
336.072176872,
0.1875,
5,
1,
3,
8,
24,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO4.c14cc3ccc15.c15ccnc(S(C)(=O)=O)n1.C3(F)(F)F | [
332.044247872,
0.23076923076923078,
5,
0,
2,
9,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cnc(S(C)(=O)=O)nc15.c15ccc3cc14.O4C.C3(F)(F)F | [
346.05989793599997,
0.2857142857142857,
5,
0,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15nc3c([Si](C)(C)C)cc14.O3C.c14ccc(F)c6c1.C6O | [
335.13529831399995,
0.35294117647058826,
4,
1,
2,
6,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15cc7ccc14.c14ccnc6n1.N16CC[NH2+]CC1.C7(F)(F)F | [
339.14272227608996,
0.375,
5,
2,
3,
8,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO4.c14cc8ccc16.c16nc3cc7n1.O3C.C57=O.O5C.C8(F)(F)F | [
342.08274155600003,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14cc3ccc15.c15cc(S(C)(=O)=O)ncn1.C3(F)(F)F | [
332.044247872,
0.23076923076923078,
5,
0,
2,
9,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN5C.C54=O.c14cncc7n1.c17ccc6cc13.O3C.C6(F)(F)F | [
325.10381134799997,
0.26666666666666666,
5,
0,
2,
8,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14cc3ccc15.c15ccc(S(C)(=O)=O)nn1.C3(F)(F)F | [
332.044247872,
0.23076923076923078,
5,
0,
2,
9,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.C53=O.c13cnc7c6c1.c17cncc4c1.C4(=O)[O-].C6(F)(F)F | [
325.04416497591,
0.14285714285714285,
6,
0,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO5.C53=O.c13ccc6c7n1.c17cncc4c1.C4(=O)[O-].C6(F)(F)F | [
325.04416497591,
0.14285714285714285,
6,
0,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO5.C53=O.c13nc7ccc16.c17cncc4c1.C4(=O)[O-].C6(F)(F)F | [
325.04416497591,
0.14285714285714285,
6,
0,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1ccc8cc1.C68.[NH+]16CCc2c5ncnc2C1.c15cncc7c1.C7(=O)[O-] | [
346.14297581599993,
0.2,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
C[C@@H]1CCCN6C1.C64=O.c14ccc5nc1.c15cncc7c1.C7(=O)[O-] | [
324.13536501590994,
0.3333333333333333,
6,
0,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C[C@H]1CCCN6C1.C64=O.c14ccc5nc1.c15cncc7c1.C7(=O)[O-] | [
324.13536501590994,
0.3333333333333333,
6,
0,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc(F)c8c1.C58.n15cnc2c7ncnc21.c17cncc6c1.C6(=O)[O-] | [
348.09022639191,
0.05555555555555555,
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0,
4,
8,
26,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1c6cncc15.C6(=O)[O-].c15ncnc2sc3c(c12)[C@@H](CCO)CC3 | [
340.07613588790997,
0.29411764705882354,
6,
1,
4,
7,
24,
4,
0,
1,
0,
1,
0,
3,
3,
0,
0,
0
] |
CO5.C53=O.c13cnc7cc16.C6(F)(F)F.c17cncc4c1.C4(=O)[O-] | [
325.04416497590995,
0.14285714285714285,
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2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1c4sc2ncnc6c12.C54=O.O5C.c16cncc7c1.C7(=O)[O-] | [
328.03975037990995,
0.13333333333333333,
7,
0,
3,
8,
23,
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0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1ccc8cc1.C58.n15cnc2c7ncnc21.c17cncc6c1.C6(=O)[O-] | [
330.09964820390996,
0.05555555555555555,
7,
0,
4,
7,
25,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1ccc2nc9cc8c2c1.c19cncc6c1.C6(=O)[O-].C78=O.N75.C15CC1 | [
332.10406488791,
0.15789473684210525,
6,
1,
4,
6,
25,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
c1ccc(F)c8c1.C58.n15cnc2ncnc7c21.c17cncc6c1.C6(=O)[O-] | [
348.09022639191,
0.05555555555555555,
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0,
4,
8,
26,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO5.C53=O.c13cc7ncc16.C6(F)(F)F.c17cncc4c1.C4(=O)[O-] | [
325.04416497590995,
0.14285714285714285,
6,
0,
2,
9,
23,
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0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C65=O.c15cc2c8ncnc2s1.c18cncc7c1.C7(=O)[O-] | [
328.03975037990995,
0.13333333333333333,
7,
0,
3,
8,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO5.C53=O.c13cc6nc7c1.C6(F)(F)F.c17cncc4c1.C4(=O)[O-] | [
325.04416497590995,
0.14285714285714285,
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2,
9,
23,
3,
0,
0,
0,
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2,
2,
0,
0,
0
] |
CO6.C6(=O)C[C@@H]57.c17ccnc8c1.c18cncc4c1.C4(=O)[O-].C15CC1 | [
325.11938060391003,
0.3333333333333333,
6,
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3,
6,
24,
6,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
Cc1nc4c2cc5c6cc2n1.c14cncc7c1.C7(=O)[O-].O5C.O6C | [
324.09897950791,
0.17647058823529413,
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0,
3,
7,
24,
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0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Subsets and Splits