Index	SMILES	Probability	Label
Compound_1	[O-]C(=O)C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F	0.96	1.0
Compound_2	[O-]C(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_3	[O-]C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_4	[O-]C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_5	[O-]C(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_6	FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_7	CCCCCCCCCCCC[N+](CCOC(=O)C=C)(C)C	0.64	1.0
Compound_8	CCCCCCCCCCCCCC[N+](CCOC(=O)C=C)(C)C	0.64	1.0
Compound_9	CCCCCCCCCCCCCCCC[N+](CCOC(=O)C=C)(C)C	0.64	1.0
Compound_10	CCCCCCCCCCCC[N+](CC=C)(C)C	0.62	1.0
Compound_11	CCCCCCCCCCCCCCCC[N+](CC=C)(C)C	0.62	1.0
Compound_12	CCCCCCCCCCCCCCCCCC[N+](CC=C)(C)C	0.62	1.0
Compound_13	CCCCCCCCCC[N+](CCCN=CCCC)(C)C	0.36	0.0
Compound_14	CCCCCCCCCCCC[N+](CCCN=CCCC)(C)C	0.36	0.0
Compound_15	CCCCCCCCCCCCCCCC[N+](CCCN=CCCC)(C)C	0.36	0.0
Compound_16	CCCCCCC1(CCCCCC)OCC(O1)C[N+](C)(C)C	0.13	0.0
Compound_17	CCCCCCCCC(C[N+](C)(C)C)CCCCCC	0.6	1.0
Compound_18	OCC[N+](CC(CCCCCCCC)CCCCCCCC)(C)C	0.37	0.0
Compound_19	CCCCCCCCC1(C)OCC(O1)C[N+](C)(C)C	0.14	0.0
Compound_20	CCCCCCCCC1OCC(O1)C[N+](C)(C)C	0.16	0.0
Compound_21	CCCCCCCCCC(=O)NC(C(=O)OC)CCCNC([N+])N	0.12	0.0
Compound_22	CCCCCCCCCC1OCC(O1)C[N+](C)(C)C	0.16	0.0
Compound_23	CCCCCCCCCCC(=O)NCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_24	CCCCCCCCCCC(Cn1cc[n+](c1)CCO)O	0.35	0.0
Compound_25	CCCCCCCCCCC1(C)OCC(O1)C[N+](C)(C)C	0.14	0.0
Compound_26	CCCCCCCCCCC1OCC(O1)C[N+](C)(C)C	0.16	0.0
Compound_27	CCCCCCCCCCCC(=O)NC(C(=O)OC)CCCNC([N+])N	0.12	0.0
Compound_28	CCCCCCCCCCCC(=O)NCCC[N+](CC(CO)O)(C)C	0.02	0.0
Compound_29	CCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_30	CCCCCCCCCCCC(=O)Oc1cccc2c1[n+](CCCCCCCCCC)ccc2	0.34	0.0
Compound_31	CCCCCCCCCCCC1OCC(O1)C[N+](C)(C)C	0.16	0.0
Compound_32	CCCCCCCCCCCCC(=O)NCC[N+](C)(C)C	0.06	0.0
Compound_33	CCCCCCCCCCCCC(=O)NCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_34	CCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	0.3	0.0
Compound_35	CCCCCCCCCCCCC(Cn1cc[n+](c1)CCO)O	0.35	0.0
Compound_36	CCCCCCCCCCCCCC(=O)NC(C(=O)OC)CCCNC([N+])N	0.12	0.0
Compound_37	CCCCCCCCCCCCCC(=O)NCCC[N+](CCCCCCCCCC)(C)C	0.06	0.0
Compound_38	CCCCCCCCCCCCCC(=O)NCCC[N+](CCCCCCCCCCCC)(C)C	0.06	0.0
Compound_39	CCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_40	CCCCCCCCCCCCCC(=O)Oc1cccc2c1[n+](CCCCCCCCCC)ccc2	0.34	0.0
Compound_41	CCCCCCCCCCCCCC1OCC(O1)C[N+](C)(C)C	0.16	0.0
Compound_42	CCCCCCCCCCCCCCC(=O)NCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_43	CCCCCCCCCCCCCCC(Cn1cc[n+](c1)CCO)O	0.35	0.0
Compound_44	CCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(CO)O)(C)C	0.02	0.0
Compound_45	CCCCCCCCCCCCCCCC(=O)NCCC[N+](CCO)(C)C	0.01	0.0
Compound_46	CCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_47	CCCCCCCCCCCCCCCC(=O)Oc1cccc2c1[n+](CCCCCCCCCC)ccc2	0.34	0.0
Compound_48	CCCCCCCCCCCCCCCCC(=O)NCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_49	CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(CO)O)(C)C	0.02	0.0
Compound_50	CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1[n+](CCCCCCCCCC)ccc2	0.34	0.0
Compound_51	CCCCCCCCCCCCCCCCCCN=Cc1ccc(cc1)[N+](CC)(CC)C	0.29	0.0
Compound_52	CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.11	0.0
Compound_53	CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.31	0.0
Compound_54	CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCCCC1	0.19	0.0
Compound_55	CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCOCC1	0.06	0.0
Compound_56	CCCCCCCCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.03	0.0
Compound_57	CCCCCCCCCCCCCCCCCCOC(=O)[N+](CC)(CC)CC	0.89	1.0
Compound_58	CCCCCCCCCCCCCCCCCC[N+](CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.0	0.0
Compound_59	CCCCCCCCCCCCCCCCCC[N+](CCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.03	0.0
Compound_60	CCCCCCCCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.22	0.0
Compound_61	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.22	0.0
Compound_62	CCCCCCCCCCCCCCCCCC[N+]1CCCCC1	0.16	0.0
Compound_63	CCCCCCCCCCCCCCCCCC[n+]1ccn(c1)CCOC(=O)NCCCC	0.09	0.0
Compound_64	CCCCCCCCCCCCCCCCCCc1cc[nH+]cc1	0.46	0.0
Compound_65	CCCCCCCCCCCCCCCCN=Cc1ccc(cc1)[N+](CC)(CC)C	0.29	0.0
Compound_66	CCCCCCCCCCCCCCCCNC(=O)C[N+](CCNC(=O)COc1ccccc1)(C)C	0.01	0.0
Compound_67	CCCCCCCCCCCCCCCCOC(=O)C[N+](CCCN=Cc1ccccc1O)(C)C	0.02	0.0
Compound_68	CCCCCCCCCCCCCCCCOC(=O)C[N+](CCOCCO)(C)C	0.19	0.0
Compound_69	CCCCCCCCCCCCCCCCOC(=O)C[N+]1(C)CCCC1	0.48	0.0
Compound_70	CCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.11	0.0
Compound_71	CCCCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.31	0.0
Compound_72	CCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc(c1)N=Cc1ccc(c(c1)OC)O	0.07	0.0
Compound_73	CCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCCCC1	0.19	0.0
Compound_74	CCCCCCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCOCC1	0.06	0.0
Compound_75	CCCCCCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.03	0.0
Compound_76	CCCCCCCCCCCCCCCCOC(=O)[N+](CC)(CC)CC	0.89	1.0
Compound_77	CCCCCCCCCCCCCCCCOCC[N+](C)(C)C	0.29	0.0
Compound_78	CCCCCCCCCCCCCCCCOCCOCC[N+]1CCCCC1	0.18	0.0
Compound_79	CCCCCCCCCCCCCCCCOCC[N+]1CCCCC1	0.31	0.0
Compound_80	CCCCCCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.13	0.0
Compound_81	CCCCCCCCCCCCCCCC[N+](C)(C)C	0.52	1.0
Compound_82	CCCCCCCCCCCCCCCC[N+](CC(=O)Nc1ccccc1)(C)C	0.07	0.0
Compound_83	CCCCCCCCCCCCCCCC[N+](CCC/N=C/c1ccc(c(c1)OC)OC)(C)C	0.04	0.0
Compound_84	CCCCCCCCCCCCCCCC[N+](CCCN=Cc1ccccc1)(C)C	0.23	0.0
Compound_85	CCCCCCCCCCCCCCCC[N+](CCCNC(=O)CCCCCCCCCCCCC)(C)C	0.06	0.0
Compound_86	CCCCCCCCCCCCCCCC[N+](CCN=Cc1ccc(c(c1)OC)OC)(C)C	0.05	0.0
Compound_87	CCCCCCCCCCCCCCCC[N+](CCOC)(C)C	0.44	0.0
Compound_88	CCCCCCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.22	0.0
Compound_89	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.22	0.0
Compound_90	CCCCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCCCC1)(C)C	0.21	0.0
Compound_91	CCCCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCOCC1)(C)C	0.43	0.0
Compound_92	CCCCCCCCCCCCCCCC[N+](c1ccc(cc1)C=Nc1c(C)n(n(c1=O)c1ccccc1)C)(C)C	0.02	0.0
Compound_93	CCCCCCCCCCCCCCCC[N+](CCO)(CC)CC	0.72	1.0
Compound_94	CCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCC	0.96	1.0
Compound_95	CCCCCCCCCCCCCCCC[N+]1CCCCC1	0.16	0.0
Compound_96	CCCCCCCCCCCCCCCC[n+]1ccn(c1)CCOC(=O)NCCCC	0.09	0.0
Compound_97	CCCCCCCCCCCCCCCCc1cc[nH+]cc1	0.46	0.0
Compound_98	CCCCCCCCCCCCCCC[n+]1ccccc1	0.61	1.0
Compound_99	CCCCCCCCCCCCCCCc1cc[nH+]cc1	0.46	0.0
Compound_100	CCCCCCCCCCCCCCN=Cc1ccc(cc1)[N+](CC)(CC)C	0.29	0.0