input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO5.c15nc3c4cc17.O3C.S4C.c17cnc(N)nc16.C6(F)(F)F | [
346.07113131600005,
0.3076923076923077,
6,
2,
2,
10,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cc(C)c7cn1.c17cnc(N)nc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.C65=O.c15ccc4c(F)c1F.c14cnc(N)nc13.C3(F)(F)F | [
333.053667596,
0.15384615384615385,
5,
2,
2,
10,
23,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.[NH+]536.C3C.C68.c18ccncc17.c17cnc(N)nc14.C4(F)(F)F | [
326.15870668809004,
0.4,
5,
3,
2,
8,
23,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnccc15.C65.O64.c14cnc8cn1.c18cnc(N)nc17.C7(F)(F)F | [
348.09464363200004,
0.13333333333333333,
7,
2,
3,
10,
25,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CN(OC)C5=O.c15cc3ccc1F.c13cnc(N)nc14.C4(F)(F)F | [
344.089638504,
0.21428571428571427,
6,
2,
2,
10,
24,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc5ccc14.c14cnc(N)nc16.C6(F)(F)F.[C@H]15CCCNC1=O | [
336.11979576000004,
0.3125,
5,
3,
3,
8,
24,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5ccc14.c14cnc(N)nc16.C6(F)(F)F.[C@@H]15CCCNC1=O | [
336.11979576000004,
0.3125,
5,
3,
3,
8,
24,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc5c4c1.C74.n17ccnc1N.c15cnc(N)nc16.C6(F)(F)F | [
334.115379076,
0.13333333333333333,
6,
4,
3,
9,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC1(C)NC(=O)Cc2c4cccc21.c14cnc(N)nc15.C5(F)(F)F | [
336.11979576000004,
0.3125,
5,
3,
3,
8,
24,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc4c5c(F)c1.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F | [
329.07873947200005,
0.21428571428571427,
5,
2,
2,
9,
23,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O53.C54=O.c14c6cccc17.O6C.c17cnc(N)nc18.C8(F)(F)F | [
341.09872596800005,
0.26666666666666666,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O53.C54=O.c14ccc7cc16.O6C.c17cnc(N)nc18.C8(F)(F)F | [
341.09872596800005,
0.26666666666666666,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1(C)Cc2ccc4cc2C(=O)N1.c14cnc(N)nc15.C5(F)(F)F | [
336.11979576000004,
0.3125,
5,
3,
3,
8,
24,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc7ncc15.c15cnc(N)nc14.C4(F)(F)F.O76.C16CCOCC1 | [
340.11471038,
0.4,
6,
2,
3,
9,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cnc7cc15.c15cnc(N)nc14.C4(F)(F)F.O76.C16CCOCC1 | [
340.11471038,
0.4,
6,
2,
3,
9,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cncc5c1.C65.O64.c14ncc8cn1.c18cnc(N)nc17.C7(F)(F)F | [
348.09464363200004,
0.13333333333333333,
7,
2,
3,
10,
25,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cc5c2c(c1)CN6C2=O.c15cnc(N)nc17.C7(F)(F)F.C16CC1 | [
334.10414569600005,
0.3125,
5,
2,
4,
8,
24,
2,
0,
1,
1,
2,
1,
1,
2,
1,
0,
1
] |
c1nc4ncc18.O64.C65.C15CCC1.c18cnc(N)nc17.C7(F)(F)F | [
325.11504472800004,
0.42857142857142855,
6,
2,
3,
9,
23,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1ccc5cc1.n15ccc4cc1=O.c14cnc(N)nc16.C6(F)(F)F | [
332.08849563200005,
0.0625,
5,
2,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3(C)C.N53.C56=O.c16cncc7c1.c17cnc(N)nc14.C4(F)(F)F | [
339.13069479200004,
0.3333333333333333,
6,
3,
2,
9,
24,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1ccc5cc1.n15cccc4c1=O.c14cnc(N)nc16.C6(F)(F)F | [
332.08849563200005,
0.0625,
5,
2,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc4cc5c1.c15cnc(N)nc16.C6(F)(F)F.C74.n17ccnc1N | [
334.11537907600007,
0.13333333333333333,
6,
4,
3,
9,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.C76=O.c16noc2ccc5cc12.c15cnc(N)nc14.C4(F)(F)F | [
338.06267480800005,
0.14285714285714285,
7,
2,
3,
10,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc2c(cc15CCC21OCCO1.c15cnc(N)nc16.C6(F)(F)F | [
337.10381134799997,
0.375,
5,
2,
4,
8,
24,
1,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC1(C)C(=O)NCc2cccc4c21.c14cnc(N)nc15.C5(F)(F)F | [
336.11979576000004,
0.3125,
5,
3,
3,
8,
24,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO5.c15ccc7c6c13.O3C.O6C.c17cnc(N)nc14.C4(F)(F)F | [
329.09872596800005,
0.2857142857142857,
6,
2,
2,
9,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc4cc1.C74.n17cccc5c1=O.c15cnc(N)nc16.C6(F)(F)F | [
346.10414569600005,
0.11764705882352941,
5,
2,
3,
8,
25,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]3C.C34.c14cc5ccc17.c17cnc(N)nc16.C6(F)(F)F.O5C | [
327.14272227608996,
0.3333333333333333,
5,
3,
2,
8,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc4c5c1F.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F | [
329.07873947200005,
0.21428571428571427,
5,
2,
2,
9,
23,
2,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.O56.c16ccc7c4n1.O34.C3C.c17cnc(N)nc18.C8(F)(F)F | [
328.11471038,
0.35714285714285715,
6,
2,
2,
9,
23,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO7.C76=O.c16nc2cccc5c2o1.c15cnc(N)nc14.C4(F)(F)F | [
338.06267480800005,
0.14285714285714285,
7,
2,
3,
10,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCc2c(F)cc4cc2C1.c14cnc(N)nc15.C5(F)(F)F | [
327.12273578009,
0.3333333333333333,
4,
3,
3,
8,
23,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC3.O53.C54=O.c14ccc6c7c1.c17cnc(N)nc18.C8(F)(F)F.O6C | [
341.098725968,
0.26666666666666666,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO3.c13cc7cc(F)c16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F | [
345.0736540920001,
0.21428571428571427,
6,
2,
2,
10,
24,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]7C.C74.c14c[nH]c2ncc5cc12.c15cnc(N)nc16.C6(F)(F)F | [
337.13830559209003,
0.26666666666666666,
6,
4,
3,
9,
24,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cncc5c1.C65.O64.c14cnc8cn1.c18cnc(N)nc17.C7(F)(F)F | [
348.09464363200004,
0.13333333333333333,
7,
2,
3,
10,
25,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.c17cc4ccc15.c15cnc(N)nc16.C6(F)(F)F.n14ccnc1 | [
335.09939466400004,
0.13333333333333333,
6,
2,
3,
9,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO3.c13c7ccc(F)c16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F | [
345.0736540920001,
0.21428571428571427,
6,
2,
2,
10,
24,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccnc7c1.C67.O64.c14cnc8cn1.c18cnc(N)nc15.C5(F)(F)F | [
348.09464363200004,
0.13333333333333333,
7,
2,
3,
10,
25,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC3.O53.C5(=O)C4.c14ccc7cc1F.c17cnc(N)nc16.C6(F)(F)F | [
343.09438953600005,
0.26666666666666666,
5,
2,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc5cc1.n15cc4ccc1=O.c14cnc(N)nc16.C6(F)(F)F | [
332.08849563200005,
0.0625,
5,
2,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6C.O64.c14ccc8c(F)c1.c18ccc7nc1.N75C.c15nnnn1C | [
342.1604374480001,
0.29411764705882354,
7,
0,
3,
8,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1ccc7cc15.c15nc6c2scnc2n1.N16CCOCC1.O7C | [
342.11504681599996,
0.35294117647058826,
6,
0,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.O57.C58=O.c18cnc6nc19.C39=O.O34.C4C.c16cc%10ccc1C.O%10C | [
344.13722174,
0.3333333333333333,
7,
0,
2,
7,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc7cc15.c15nc6c2ncsc2n1.N16CCOCC1.O7C | [
342.11504681599996,
0.35294117647058826,
6,
0,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC3.O53.C54=O.c14cnc7nc18.C8(F)(F)F.c17cc6ncc1F.O6C | [
345.073654092,
0.2857142857142857,
6,
0,
2,
10,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C54=O.c14c7nc8nc1C.c17cc6ncc1F.O6C.S8C | [
337.089640592,
0.3333333333333333,
6,
0,
2,
8,
23,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15nc6c2sccc2n1.N16CCOCC1 | [
346.08997494,
0.3125,
6,
0,
4,
8,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC3.O53.C54=O.c14cnc8nc17.c17cc6ncc1F.O6C.C8(F)(F)F | [
345.073654092,
0.2857142857142857,
6,
0,
2,
10,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6=O.O67.c17cc2c8ncnc2cc15.O5C.c18cc4ncc1F.O4C | [
343.09683414799997,
0.17647058823529413,
7,
0,
3,
8,
25,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15nc6cc2[nH]cnc12.C16CC[NH2+]CC1 | [
328.15681486809007,
0.35294117647058826,
6,
3,
4,
7,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO7.c17cc5c(F)cn1.c15ncnc2c1ncn26.[C@H]16CCCCO1 | [
329.12880297199996,
0.375,
7,
0,
4,
8,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO7.c17cc5c(F)cn1.c15ncnc2c1ncn26.[C@@H]16CCCCO1 | [
329.12880297199996,
0.375,
7,
0,
4,
8,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC3.O53.C5(=O)C4.c14cnc8nc17.c17cc6ncc1F.O6C.S8C | [
337.089640592,
0.3333333333333333,
6,
0,
2,
8,
23,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.c16cc5c(F)cn1.c15nc(C=4cc2cc[nH]c12.C=4C7=O.O7C | [
327.10191952799994,
0.11764705882352941,
6,
1,
3,
7,
24,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1c4sc2ncnc5c12.C74=O.O7C.c15cc6ncc1F.O6C | [
333.05834046399997,
0.2,
6,
0,
3,
8,
23,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15nc6c2ccsc2n1.N16CCOCC1 | [
346.08997494,
0.3125,
6,
0,
4,
8,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO7.c17cc6c(F)cn1.c16cc5ccn1.c15cc2c([nH]1)CCNC2=O | [
338.11790394,
0.16666666666666666,
6,
2,
4,
7,
25,
3,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
CO6.C6C7.c17noc5n1.c15ccc8nc1.c18cc4ncc1F.O4C | [
330.11281856,
0.25,
7,
0,
3,
8,
24,
6,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15ncnc2cc6ccc12.N16CCOCC1 | [
340.133554004,
0.2777777777777778,
6,
0,
4,
7,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC(C)(C)C5=O.N56.c16ccc4nc17.c17cc3ncc1F.O3C.C4O | [
333.14886971999994,
0.35294117647058826,
6,
2,
2,
7,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(C)(C)C6=O.N67.c17ccc5nc18.c18cc4ncc1F.O4C.C5[NH3+] | [
333.17213058409,
0.35294117647058826,
6,
4,
2,
7,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1cc7no1.N67.C65=O.c15cccnc18.c18cc4ncc1F.O4C | [
328.097168496,
0.125,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.[C@@H]14C(=O)Nc2cnc5nc2N16.C6(C)C.c15cc7ncc1F.O7C | [
345.16010309999996,
0.4117647058823529,
7,
1,
3,
8,
25,
4,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CO4.c14cc8c(F)cn1.c18cc2[nH]c5cc2c7n1.C65=O.O6C.O7C | [
331.096834148,
0.1875,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15nc2ccccc2nc16.N16CCOCC1 | [
340.133554004,
0.2777777777777778,
6,
0,
4,
7,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO6.C6C4.O45.c15ccc2ncnc8c2c1.c18cc7ncc1F.O7C | [
329.11756959199994,
0.23529411764705882,
6,
0,
3,
7,
24,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN6C.c16nc4nc5n1.c15cc7ncc1F.O7C.c14ccccc1 | [
325.133888352,
0.17647058823529413,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nccc5n1.c15nc7cc8n1.c18cc4ncc1F.O4C.C67.O6C | [
341.1288029719999,
0.23529411764705882,
7,
0,
3,
8,
25,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO5.c15cc4c(F)cn1.c14ccc(S(=O)(=O)c2ccccc2)nn1 | [
345.05834046399997,
0.0625,
6,
0,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+](C)/C=C/c1cc3ncc14.O4COC.c13cc5ncc1F.O5C | [
334.15614617209,
0.29411764705882354,
6,
1,
2,
7,
24,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO5.c15cc4c(F)cn1.c14cncc3n1.O63.C6C(F)(F)C(F)F | [
335.06931765999997,
0.3076923076923077,
5,
0,
2,
10,
23,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6C.[NH+]16CCN4CC1.c14ccc5cn1.c15cc7ncc1F.O7C | [
331.19286602808995,
0.4444444444444444,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN4C.c14cc6c8cc17.c17cc3ncc1F.O3C.C58=O.O5C.O6C | [
334.13288530799997,
0.29411764705882354,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3=O.N39.c19cc4c8cc16.c16cc7ncc1F.O7C.C58=O.O5C.O4C | [
348.11214986399995,
0.23529411764705882,
7,
1,
2,
8,
25,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.O57.C59=O.c19cc6ncc18.C38=O.O34.C4C.c16cc%10ncc1F.O%10C | [
348.112149864,
0.29411764705882354,
7,
0,
2,
8,
25,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5(C)C.N53.S3(=O)(=O)c1ccc4cc1.c14cc6ncc1F.O6C | [
338.110041688,
0.3125,
5,
1,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.O57.C59=O.c19ccnc6c18.C38=O.O34.C4C.c16cc%10ncc1F.O%10C | [
348.112149864,
0.29411764705882354,
7,
0,
2,
8,
25,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15ccc6cc1.[C@@]126CC[NH2+][C@H]1COCC2 | [
329.16598258409,
0.42105263157894735,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO7.c17cc5c(F)cn1.c15ccc6cc1.[C@]126CC[NH2+][C@@H]1COCC2 | [
329.16598258409,
0.42105263157894735,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO7.c17cc5c(F)cn1.c15ccc6cc1.[C@@]126CC[NH2+][C@@H]1COCC2 | [
329.16598258409,
0.42105263157894735,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO7.c17cc5c(F)cn1.c15ccc6cc1.[C@]126CC[NH2+][C@H]1COCC2 | [
329.16598258409,
0.42105263157894735,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO7.c17cc8c(F)cn1.c18cccc5c1.N65.C64=O.N49.C19CC[NH2+]CC1 | [
345.17213058409,
0.3333333333333333,
6,
4,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17cc8c(F)cn1.c18ccc5cc1.N65.C64=O.N49.C19CC[NH2+]CC1 | [
345.17213058409,
0.3333333333333333,
6,
4,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cc4c(F)cn1.c14ccccc1S5(=O)=O.N15CCCC1 | [
336.094391624,
0.3125,
5,
0,
3,
7,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cc5c(F)cn1.c15ccc2c(c1)COC1(CC[NH2+]CC1)O2 | [
331.14524714009,
0.3888888888888889,
5,
2,
4,
6,
24,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO7.c17cc5c(F)cn1.c15cnc(=O)n6c1.C64.c14cccc(F)c1 | [
329.097583096,
0.11764705882352941,
5,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15ccc(=O)n6n1.C64.c14cccc(F)c1 | [
329.097583096,
0.11764705882352941,
5,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.c17cc5c(F)cn1.c15cnc(=O)n6c1.C64.c14ccc(F)cc1 | [
329.097583096,
0.11764705882352941,
5,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C65=O.c15cn2cc8cc(F)c2[nH+]1.c18cc7ncc1F.O7C | [
334.09977416809,
0.1875,
6,
1,
3,
8,
24,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO4.c14cc8c(F)cn1.c18ccccc15.C65=O.N67.[C@H]17CC[C@H]([NH3+])CC1 | [
344.17688161609004,
0.3684210526315789,
5,
4,
3,
6,
25,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CO7.c17cc8c(F)cn1.c18ccccc15.N65.C64=O.N49.C19CC[NH2+]CC1 | [
345.17213058409,
0.3333333333333333,
6,
4,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
COCO6.c16ccc4cc17.c17cc3ncc1F.O3C.C4C5=O.O5C | [
335.11690089599995,
0.29411764705882354,
6,
0,
2,
7,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5(C)C.N53.S3(=O)(=O)c1ccccc14.c14cc6ncc1F.O6C | [
338.110041688,
0.3125,
5,
1,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc7cc15.c15nc6ncc1C.N16CCC4CC1.C4[NH3+].O7C | [
327.21793790409,
0.47368421052631576,
5,
3,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc4cc18.c18ccc7nn1.N17CCC5CC1.C65=O.O6C.O4C | [
341.17394159599996,
0.42105263157894735,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc4cc18.c18cc7ncn1.N17CCC5CC1.C65=O.O6C.O4C | [
341.17394159599996,
0.42105263157894735,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C65=O.c15c(C)[nH]c2ncc8nc12.c18cc7ncc1F.O7C | [
330.11281856,
0.25,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC3.N364.C6C.S4(=O)(=O)c1ccc7cc1.c17cc5ncc1F.O5C | [
338.110041688,
0.3125,
5,
0,
2,
7,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.