input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO3.c13cc6ccc17.c17ccc(=O)n4c1.C4C5=O.O5C.C6(F)(F)F | [
341.087492588,
0.25,
5,
0,
2,
8,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14ccc2nc5ncc2c1.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859990995,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC4.O64.C65=O.c15c[nH]c2ncnc8c12.c18cc7cc(F)c1.C7(=O)[O-] | [
328.07390763190995,
0.125,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc8cc1.C58.n15nnc2c7ncnc21.c17cc6cc(F)c1.C6(=O)[O-] | [
348.09022639191005,
0.05555555555555555,
7,
0,
4,
8,
26,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC4.O64.C65=O.c15c[nH]c2c8ncnc12.c18cc7cc(F)c1.C7(=O)[O-] | [
328.07390763190995,
0.125,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1c6cc(F)cc15.C6(=O)[O-].c15ncnc2cc3c(cc12)OCCO3 | [
325.06300859990995,
0.11764705882352941,
6,
0,
4,
7,
24,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC4.O64.C65=O.c15cc2c8ncnc2[nH]1.c18cc7cc(F)c1.C7(=O)[O-] | [
328.07390763190995,
0.125,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cnc5nc17.N17CCCC1.c15cccc8c1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1ccc5c8n1.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.N48.c18nc7ncc16.c17cccc9c1.C59.[NH+]15CCOCC1.O6C | [
343.21285252408995,
0.47368421052631576,
6,
2,
3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5cc8n1.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C65=O.c15cc8ncc1F.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc8cc5c1.c15ccc7nn1.N17CCCCC1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1nc5cc7n1.N15CCCC1.c17cccc8c1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC6.N65C.c15cc(C)nc8n1.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17cnc8nc16.N69.C19CC1.c18cccc%10c1.C5%10.[NH+]15CCOCC1 | [
341.19720246008995,
0.47368421052631576,
6,
2,
4,
6,
25,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC4.O64.C68=O.c18cc(F)cnc17.c17cccc9c1.C59.[NH+]15CCOCC1 | [
345.16089720408996,
0.3684210526315789,
5,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1c5ccnc18.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16nccc2c5ncnc12.c15cccc8c1.C78.[NH+]17CCOCC1 | [
337.16590233208996,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.O64.C68=O.c18ccnc7c1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cnc7nc18.c18cccc5c1.C45.[NH+]14CCOCC1.S7C | [
332.14272436409004,
0.4117647058823529,
5,
1,
3,
6,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.N65C.c15nc8ncc1C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.O64.C68=O.c18ccc7nn1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
342.18121804809,
0.42105263157894735,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5nc7n1.c17cccc8c1.C68.[NH+]16CCOCC1.N15CCCC1 | [
339.21793790409004,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1ccc5nc18.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C65=O.c15ccnc8c1F.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5cnc18.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cnc8c5c1.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C6(=O)C8.c18cccnc17.c17cccc9c1.C59.[NH+]15CCOCC1 | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C68=O.c18cccc7n1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc(C)nc8c15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc8nc15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C65=O.c15ccc(F)c8n1.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C68=O.c18cccnc17.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C68=O.c18ccc7nc1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C65=O.c15cc(F)cnc18.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C65.c15cc7nc9n1.S9C.c17cccc8c1.C48.[NH+]14CCOCC1 | [
346.15837442809,
0.4444444444444444,
5,
1,
3,
6,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC1(C)OC(=O)c2c1ccnc27.c17cccc5c1.C65.[NH+]16CCOCC1 | [
339.17031901609,
0.4,
5,
1,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC5.O5C(=C)c1ccc4nn1.c14cccc7c1.C67.[NH+]16CCOCC1 | [
326.18630342808996,
0.3684210526315789,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc%10cc8c1.c18ncc5cn1.O75.C79.C19CC1.C6%10.[NH+]16CCOCC1 | [
326.18630342808996,
0.47368421052631576,
5,
1,
4,
5,
24,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC4.O64.C6(=O)C8.c18ccc7nc1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cc8nc7n1.S7C.c18cccc5c1.C45.[NH+]14CCOCC1 | [
332.14272436409,
0.4117647058823529,
5,
1,
3,
6,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cnc8cc15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.N648.C4C.c18cncc7n1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc2nc5cc7c2c1.c15cccc8c1.C68.[NH+]16CCOCC1.C7(N)=O | [
348.17065336408996,
0.23809523809523808,
5,
3,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc5c1.c15cncc7n1.N17CCCCC1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO6.C65=O.c15cnc8c(F)c1.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1nc8c5cc1F.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
345.16089720408996,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC18OCCO1.c18ccnc5c1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
341.18596908009,
0.45,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1nc2ncc7nc2s1.c17cccc5c1.C65.[NH+]16CCOCC1 | [
327.12740864808995,
0.35294117647058826,
5,
1,
4,
6,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO6.C65=O.c15ccc8nc1F.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cnc2c5ncnc2c1.c15cccc8c1.C78.[NH+]17CCOCC1 | [
337.16590233209,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc8ncc15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccnc8c15.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc8cc5c1.c15cc7ncn1.N17CCCCC1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1nc8ccc15.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.O6C | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc5nc8c1.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc6cc8c1.c18ncnc2cc3c(cc12)OCO3.C76.[NH+]17CCOCC1 | [
350.14991792009,
0.3,
6,
1,
5,
6,
26,
3,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
CC5C.c15nc4nc8n1.N4(C)C.c18cccc7c1.C67.[NH+]16CCOCC1 | [
342.22883693609,
0.5263157894736842,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc%10cc8c1.c18cc5ncn1.O75.C79.C19CC1.C6%10.[NH+]16CCOCC1 | [
326.18630342808996,
0.47368421052631576,
5,
1,
4,
5,
24,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
c1cc8cc5c1.c15nccc7n1.N17CCCCC1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc5cc7c1.c17ncnc2[nH]c(=S)sc12.C65.[NH+]16CCOCC1 | [
345.08382958409,
0.3125,
5,
2,
4,
7,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ccnc8c15.N65.C6(C)=O.c18cccc7c1.C47.[NH+]14CCOCC1 | [
326.18630342808996,
0.3684210526315789,
5,
2,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC4.N64.C68=O.c18cccnc17.c17cccc9c1.C59.[NH+]15CCOCC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5C.n15cnc2cnc7nc21.c17cccc8c1.C68.[NH+]16CCOCC1 | [
338.19753680809,
0.42105263157894735,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc8cc5c1.c15ccnc7n1.N17CCCCC1.C68.[NH+]16CCOCC1 | [
339.21793790409,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
Cc1noc8n1.c18cccnc15.c15cccc7c1.C67.[NH+]16CCOCC1 | [
337.16590233208996,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC6.N648.C4C.c18cc7ncn1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O5/C=C\c1nccnc14.c14cccc7c1.C67.[NH+]16CCOCC1 | [
326.18630342808996,
0.3684210526315789,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc2ncnc5c2n1.c15cccc8c1.C78.[NH+]17CCOCC1 | [
337.16590233208996,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC1(C)C(=O)Nc2cc7ncc21.c17cccc5c1.C65.[NH+]16CCOCC1 | [
338.18630342808996,
0.4,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCC4.N64.C68=O.c18ccc7nc1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
340.20195349208996,
0.4,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc7cc4c1.c14cnc5cn1.O5C(F)(F)F.C67.[NH+]16CCOCC1 | [
340.12673786409,
0.375,
5,
1,
3,
8,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1c5nnc8c1C.c15cccc7c1.C67.[NH+]16CCOCC1.n18ccnc1 | [
350.19753680809004,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[C@@H]5C6=O.c15ccc8nc1.c18cccc7c1.C47.[NH+]14CCOCC1.O6C | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@H]5C6=O.c15ccc8nc1.c18cccc7c1.C47.[NH+]14CCOCC1.O6C | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc6cc8c1.c18ncnc2c1ncn29.C19CC1.C76.[NH+]17CCOCC1 | [
336.18188674409,
0.42105263157894735,
6,
1,
5,
6,
25,
4,
0,
1,
1,
2,
1,
2,
3,
1,
1,
2
] |
CO6.C65=O.c15cnc8cc1F.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ncn8c1C.c18ccc5nn1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
350.19753680809,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc2c5nc7cc2c1.c15cccc8c1.C68.[NH+]16CCOCC1.C7(N)=O | [
348.17065336408996,
0.23809523809523808,
5,
3,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc9c1.c19nccnc17.O75.C15CCC1.C68.[NH+]16CCOCC1 | [
326.18630342808996,
0.47368421052631576,
5,
1,
4,
5,
24,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
c1cc5cc7c1.c17cccc8c1.N18CCNC1=O.C65.[NH+]16CCOCC1 | [
338.18630342808996,
0.35,
5,
2,
4,
5,
25,
4,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
c1cc7cc8c1.c18c4cccc15.C4(=O)[O-].C5(=O)[O-].C67.[NH+]16CCOCC1 | [
340.11904625591,
0.2631578947368421,
6,
1,
3,
6,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc6cc8c1.c18ccn2cnc9c2c1.C19C[NH2+]C1.C76.[NH+]17CCOCC1 | [
350.20956429217995,
0.38095238095238093,
5,
3,
5,
5,
26,
4,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
c1cc5cc7c1.c17ccc8cc1.N18C(=O)C=CC1=O.C65.[NH+]16CCOCC1 | [
349.15466895209,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC18OCCO1.c18cccc5n1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
341.18596908009,
0.45,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC4.O64.C6(=O)C8.c18ccc7cn1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5C.c15nc2ncnc7c2[nH]1.c17cccc8c1.C68.[NH+]16CCOCC1 | [
338.19753680809,
0.42105263157894735,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1nc2ccc7cc2c(=O)o1.c17cccc5c1.C65.[NH+]16CCOCC1 | [
337.15466895209,
0.3,
5,
1,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.O64.C68=O.c18ccc7cn1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1noc8n1.c18ccnc5c1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
337.16590233208996,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.O64.C6(=O)C8.c18ccnc7c1.c17cccc9c1.C59.[NH+]15CCOCC1 | [
341.18596908009,
0.4,
5,
1,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1C(=O)COc2ccc7cc21.c17cccc5c1.C65.[NH+]16CCOCC1 | [
339.17031901609,
0.35,
5,
1,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO6.C65=O.c15ncc8cc1F.c18cccc7c1.C47.[NH+]14CCOCC1 | [
331.14524714008996,
0.3333333333333333,
5,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc6cc8c1.c18ccc2c9ncn2c1.C19C[NH2+]C1.C76.[NH+]17CCOCC1 | [
350.20956429217995,
0.38095238095238093,
5,
3,
5,
5,
26,
4,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
CN6C.C6(=O)C5.c15ccc8cc1.c18cccc7c1.C47.[NH+]14CCOCC1 | [
339.20670452409,
0.38095238095238093,
4,
1,
3,
4,
25,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO6.C64=O.c14csc2c5ncnc12.c15cc7cc(F)c1.C7(=O)[O-] | [
331.01942953591,
0.06666666666666667,
6,
0,
3,
8,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3.O53.C57=O.c17c[nH+]c6cc14.N4(C)C.c16cc8cc(F)c1.C8(=O)[O-] | [
332.11723524399997,
0.23529411764705882,
6,
1,
2,
7,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14cc2ccncc2nc15.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859990995,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc5nc8n1.c18ncccn1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
348.18188674409,
0.3,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Subsets and Splits