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1
] |
CO4.c14ccc7cc16.C6(=O)[O-].c17ccc3nn1.O53.C5C(F)(F)F | [
327.05981503991,
0.21428571428571427,
6,
0,
2,
9,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]58.C5C6.O6C.C87.c17ccnc4c1.c14ccc3c9c1.C9(=O)[O-].O3C | [
330.15795718399994,
0.3333333333333333,
6,
1,
2,
6,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc7cc19.C9(=O)[O-].c17ccc8nn1.C68=O.N65.C15CCCC1 | [
340.13027963591003,
0.3333333333333333,
7,
1,
3,
7,
25,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CC3.O63.C6(=O)C8.S87.c17cncc4n1.c14ccc5c9c1.C9(=O)[O-].O5C | [
347.07071615991,
0.25,
7,
0,
2,
8,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc8cc14.C4(=O)[O-].c18ccc7cn1.C57.n15ccccc1=O | [
335.10373053991,
0.10526315789473684,
6,
0,
3,
6,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.c17ncc9c4n1.c14ccc5c8c1.C8(=O)[O-].O5C.C69=O.O63.C3C | [
329.11429522391,
0.29411764705882354,
7,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc5cc17.C7(=O)[O-].c15ncnc2c1nnn28.c18ccccc1 | [
346.09456282391,
0.05555555555555555,
8,
0,
4,
8,
26,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO5.c15ccc4cc16.C6(=O)[O-].c14nc7nc2nc[nH]c12.C7(F)(F)F | [
337.05539835591003,
0.14285714285714285,
7,
1,
3,
10,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3.O53.C5(=O)CC8.c18cccnc16.c16ccc4c7c1.C7(=O)[O-].O4C | [
328.11904625590995,
0.2777777777777778,
6,
0,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO5.c15ccc4cc16.C6(=O)[O-].c14nc7c2[nH]cnc2n1.C7(F)(F)F | [
337.05539835591003,
0.14285714285714285,
7,
1,
3,
10,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.c14ccc7cc16.C6(=O)[O-].c17cncc3n1.O53.C5C(F)(F)F | [
327.05981503991,
0.21428571428571427,
6,
0,
2,
9,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc8cc15.C5(=O)[O-].c18cccc7c1.C67=O.N16CCOCC1 | [
340.11904625591,
0.2631578947368421,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO3.c13ccc6cc17.C7(=O)[O-].c16cc8c(F)cc14.O4C.C58=O.O5C | [
333.07798996790996,
0.17647058823529413,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO4.c14ccc7cc18.C8(=O)[O-].c17ccc5cn1.O65.C69.C19CC[NH2+]CC1 | [
342.15795718400005,
0.3684210526315789,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]1CCC6CC1.O64.c14ccnc8c1.c18ccc5c7c1.C7(=O)[O-].O5C | [
342.15795718399994,
0.3684210526315789,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO4.c14ccc7cc18.C8(=O)[O-].c17cc9nc5n1.C65=O.O6C.C19CC1 | [
327.09864515991,
0.29411764705882354,
7,
0,
3,
7,
24,
5,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO5.c15ccc4cc16.C6(=O)[O-].c14ncc7c2ccsc12.C7(N)=O | [
327.04450141191006,
0.0625,
6,
2,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.c16ccc8cc14.C4(=O)[O-].c18cnn5c(=O)c1.C57.c17ccccc1 | [
335.10373053991003,
0.10526315789473684,
6,
0,
3,
6,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CN(OC)C3=O.c13c5cccc1F.c15ccc4c6c1.C6(=O)[O-].O4C | [
332.09397437991,
0.17647058823529413,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO6.C67=O.c17ccc8nc15.C45=O.O4C.c18ccc2scnc2c1 | [
328.051777864,
0.125,
6,
0,
3,
7,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2scnc2cc17.c17ccc5cn1.C65=O.N16CCOCC1 | [
325.08849772,
0.23529411764705882,
5,
0,
4,
6,
23,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO4.c14ccc8cc17.C7(=O)[O-].c18cc2cc5oc2cn1.C65=O.O6C | [
326.06701068391,
0.11764705882352941,
7,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS(=O)(=O)c1c[nH]c2ncnc5c12.c15ccc2scnc2c1 | [
330.02451756,
0.07142857142857142,
6,
1,
4,
8,
22,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO3.c13ccc7cc14.C4(=O)[O-].c17nc5cc6n1.O5C.C6(F)(F)F | [
327.05981503991,
0.21428571428571427,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN(C)C(=S)O4.c14cccnc13.c13ccc5c6c1.C6(=O)[O-].O5C | [
331.07580153990995,
0.1875,
6,
0,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.c14ccc8cc15.C5(=O)[O-].c18cnc2[nH]cc7c2c1.C67=O.O6C | [
325.08299509590995,
0.11764705882352941,
7,
1,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.c13ccc6cc17.C7(=O)[O-].c16c4ccc8c1F.C58=O.O5C.O4C | [
333.07798996790996,
0.17647058823529413,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]1CCN6CC1.C65=O.c15ccnc7c1.c17ccc2scnc2c1 | [
339.12740864809,
0.2777777777777778,
5,
1,
4,
6,
24,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC3(C)C.O53.C57=O.c17cnc6cn1.c16ccc4c8c1.C8(=O)[O-].O4C | [
329.11429522390995,
0.29411764705882354,
7,
0,
2,
7,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO3.c13ccc7cc14.C4(=O)[O-].c17cc6c5nn1.O5C.C6(F)(F)F | [
327.05981503991,
0.21428571428571427,
6,
0,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6=O.N65.c15cc2c(cc18OCO2.c18ccc4c7c1.C7(=O)[O-].O4C | [
328.0826607479099,
0.17647058823529413,
7,
1,
3,
7,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CN3C.c13cc6nc7n1.c17ccc5c4c1.C4(=O)[O-].O5C.C6(F)(F)F | [
340.09144951591,
0.26666666666666666,
6,
0,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN(OC)C(=O)C6.c16ccc3cc1.c13ccc4c5c1.C5(=O)[O-].O4C | [
328.11904625590995,
0.2222222222222222,
6,
0,
2,
6,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO5.c15ccc7cc14.C4(=O)[O-].c17cc6c3nn1.C3(=O)[O-].C6(F)(F)F | [
340.03180314382,
0.14285714285714285,
7,
0,
2,
10,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc8cc15.C5(=O)[O-].c18ccc7cc1.C47.[NH+]14CCOCC1 | [
327.147058152,
0.3157894736842105,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC3.O53.C5(=O)CC8.c18cc6nc(C)n1.c16ccc4c7c1.C7(=O)[O-].O4C | [
343.12994528790995,
0.3333333333333333,
7,
0,
2,
7,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc5cc17.C7(=O)[O-].c15cncc8n1.[C@H]18C[NH+]2CCC1CC2 | [
339.158291532,
0.42105263157894735,
6,
1,
5,
6,
25,
4,
0,
0,
3,
3,
1,
1,
2,
0,
3,
3
] |
Subsets and Splits